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Molecule
Methanone, 1-Pyrrolidinyl(4,5,6,7-Tetrahydro-1H-Pyrazolo[4,3-C]Pyridin-3-Yl)-, Hydrochloride (1:1)
CAS: 1219976-21-2 · C11H17ClN4O
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 1219976-21-2
- Molecular Formula
- C11H17ClN4O
- Molecular Mass
- 256.74 g/mol
Identifiers
CAS Registry Number
1219976-21-2
SMILES
Cl.O=C(c1n[nH]c2c1CNCC2)N1CCCC1
InChI Key
KJYARHNCDGZKCJ-UHFFFAOYSA-N
InChI
InChI=1S/C11H16N4O.ClH/c16-11(15-5-1-2-6-15)10-8-7-12-4-3-9(8)13-14-10;/h12H,1-7H2,(H,13,14);1H
Names and Synonyms
- Methanone, 1-Pyrrolidinyl(4,5,6,7-Tetrahydro-1H-Pyrazolo[4,3-C]Pyridin-3-Yl)-, Hydrochloride (1:1) Synonym
- Methanone, 1-pyrrolidinyl(4,5,6,7-tetrahydro-1H-pyrazolo[4,3-c]pyridin-3-yl)-, hydrochloride (1:1) Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 256.74 g/mol | CAS Common Chemistry |
| 256.73699999999997 g/mol | RDKit | |
| 256.737 g/mol | RDKit | |
| 257.742 g/mol | chempirical lib | |
| Canonical SMILES | Cl.O=C(C1=NNC2=C1CNCC2)N3CCCC3 | CAS Common Chemistry |
| InChI | InChI=1S/C11H16N4O.ClH/c16-11(15-5-1-2-6-15)10-8-7-12-4-3-9(8)13-14-10;/h12H,1-7H2,(H,13,14);1H | CAS Common Chemistry |
| InChI Key | InChIKey=KJYARHNCDGZKCJ-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | Methanone, 1-pyrrolidinyl(4,5,6,7-tetrahydro-1H-pyrazolo[4,3-c]pyridin-3-yl)-, hydrochloride (1:1) | CAS Common Chemistry |
| Heavy Atom Count | 17 | RDKit |
| Hydrogen Bond Acceptors | 3 | RDKit |
| Hydrogen Bond Donors | 2 | RDKit |
| Rotatable Bonds | 1 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 61.02 Ų | RDKit |
| 56.47 Ų | chempirical lib | |
| LogP | 0.7131999999999998 | RDKit |
| 0.7132 | RDKit | |
| Molar Refractivity | 66.38390000000003 cm³/mol | RDKit |
| Ring Count | 3 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.6364 | RDKit |
| Exact Mass | 256.109088844 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
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200 ppm
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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.
External Resources
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MW = 256.74 g/mol. Edit any field — others recompute live.
