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Pyraclostrobin
CAS: 175013-18-0 | C19H18ClN3O4
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
175013-18-0
Molecular Formula:
C19H18ClN3O4
Molecular Mass:
387.82 g/mol
Names and Synonyms:
Pyraclostrobin
Carbamic acid, N-[2-[[[1-(4-chlorophenyl)-1H-pyrazol-3-yl]oxy]methyl]phenyl]-N-methoxy-, methyl ester
Carbamic acid, [2-[[[1-(4-chlorophenyl)-1H-pyrazol-3-yl]oxy]methyl]phenyl]methoxy-, methyl ester
BAS 500F
Pyraclostrobin
F 500 (fungicide)
F 500
Cabrio
Headline
Comet
Stamina
Insignia SC Intrinsic
Insignia SC
Insignia
Kai Run
Headline SC
Comet 200
Acceleron DX 109
Cabrio EG
Insignia 20 WG
Pyraclostrobine
Identifiers:
SMILES:
COC(=O)N(OC)c1ccccc1COc1ccn(-c2ccc(Cl)cc2)n1
InChI:
InChI=1S/C19H18ClN3O4/c1-25-19(24)23(26-2)17-6-4-3-5-14(17)13-27-18-11-12-22(21-18)16-9-7-15(20)8-10-16/h3-12H,13H2,1-2H3
Spectral Data
NMR, IR, and Mass spectral data
1H NMR
13C NMR
Predicting NMR spectra...
10 ppm
9
8
7
6
5
4
3
2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
140
120
100
80
60
40
20
0 ppm
| Shift (ppm) | DEPT | Assignment |
|---|
Note: These NMR spectra are predicted computationally and may differ from experimental data. Predictions are based on chemical environment analysis.
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 387.82 g/mol | CAS Common Chemistry |
| 387.82300000000004 g/mol | RDKit | |
| 387.098583736 g/mol | RDKit | |
| Wikipedia Url | https://en.wikipedia.org/wiki/Pyraclostrobin | CAS Common Chemistry |
| Canonical SMILES | O=C(OC)N(OC)C=1C=CC=CC1COC2=NN(C=C2)C3=CC=C(Cl)C=C3 | CAS Common Chemistry |
| InChI | InChI=1S/C19H18ClN3O4/c1-25-19(24)23(26-2)17-6-4-3-5-14(17)13-27-18-11-12-22(21-18)16-9-7-15(20)8-10-16/h3-12H,13H2,1-2H3 | CAS Common Chemistry |
| InChI Key | InChIKey=HZRSNVGNWUDEFX-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | Pyraclostrobin | CAS Common Chemistry |
| Heavy Atom Count | 27 | RDKit |
| Hydrogen Bond Acceptors | 6 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 6 | RDKit |
| Aromatic Ring Count | 3 | RDKit |
| Topological Polar Surface Area | 65.82 Ų | RDKit |
| LogP | 4.238900000000004 | RDKit |
| Molar Refractivity | 101.24100000000003 | RDKit |
