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Molecule
4-[(2,6-Dichlorobenzoyl)Amino]-N-4-Piperidinyl-1H-Pyrazole-3-Carboxamide
CAS: 844442-38-2 · C16H17Cl2N5O2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 844442-38-2
- Molecular Formula
- C16H17Cl2N5O2
- Molecular Mass
- 382.25 g/mol
Identifiers
CAS Registry Number
844442-38-2
SMILES
O=C(NC1CCNCC1)c1n[nH]cc1N=C(O)c1c(Cl)cccc1Cl
InChI Key
OVPNQJVDAFNBDN-UHFFFAOYSA-N
InChI
InChI=1S/C16H17Cl2N5O2/c17-10-2-1-3-11(18)13(10)15(24)22-12-8-20-23-14(12)16(25)21-9-4-6-19-7-5-9/h1-3,8-9,19H,4-7H2,(H,20,23)(H,21,25)(H,22,24)
Names and Synonyms
- 4-[(2,6-Dichlorobenzoyl)Amino]-N-4-Piperidinyl-1H-Pyrazole-3-Carboxamide Systematic Name
- 1H-Pyrazole-3-carboxamide, 4-[(2,6-dichlorobenzoyl)amino]-N-4-piperidinyl- Synonym
- 4-[(2,6-Dichlorobenzoyl)amino]-N-4-piperidinyl-1H-pyrazole-3-carboxamide Synonym
- 4-(2,6-Dichlorobenzoylamino)-1H-pyrazole-3-carboxylic acid N-(piperidin-4-yl)amide Synonym
- AT 7519 Synonym
- AT 7519M Synonym
- AT 7517 Synonym
- 4-(2,6-Dichlorobenzamido)-N-(piperidin-4-yl)-1H-pyrazole-3-carboxamide Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 382.25 g/mol | CAS Common Chemistry |
| 382.2510000000001 g/mol | RDKit | |
| 382.251 g/mol | RDKit | |
| 383.253 g/mol | chempirical lib | |
| Canonical SMILES | O=C(NC1=CNN=C1C(=O)NC2CCNCC2)C=3C(Cl)=CC=CC3Cl | CAS Common Chemistry |
| InChI | InChI=1S/C16H17Cl2N5O2/c17-10-2-1-3-11(18)13(10)15(24)22-12-8-20-23-14(12)16(25)21-9-4-6-19-7-5-9/h1-3,8-9,19H,4-7H2,(H,20,23)(H,21,25)(H,22,24) | CAS Common Chemistry |
| InChI Key | InChIKey=OVPNQJVDAFNBDN-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 4-[(2,6-Dichlorobenzoyl)amino]-N-4-piperidinyl-1H-pyrazole-3-carboxamide | CAS Common Chemistry |
| Heavy Atom Count | 25 | RDKit |
| Hydrogen Bond Acceptors | 4 | RDKit |
| Hydrogen Bond Donors | 4 | RDKit |
| Rotatable Bonds | 4 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 102.4 Ų | RDKit |
| 98.08 Ų | chempirical lib | |
| LogP | 2.834600000000001 | RDKit |
| 2.8346 | RDKit | |
| Molar Refractivity | 97.2334 cm³/mol | RDKit |
| Ring Count | 3 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.3125 | RDKit |
| Exact Mass | 381.075930144 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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| Shift (ppm) | Multiplicity | Integration | Assignment |
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200 ppm
180
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| Shift (ppm) | DEPT | Assignment |
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Note: These NMR spectra are predicted computationally and may differ from experimental data. Predictions are based on chemical environment analysis.
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MW = 382.25 g/mol. Edit any field — others recompute live.
