3-(4-chloro-2-fluoro-5-methoxyphenyl)-1,4-dimethylpyrazole-5-carbonitrile

C13H11ClFN3O — CID 18326248

IUPAC3-(4-chloro-2-fluoro-5-methoxyphenyl)-1,4-dimethylpyrazole-5-carbonitrile
SMILESCOc1cc(-c2nn(C)c(C#N)c2C)c(F)cc1Cl
InChIInChI=1S/C13H11ClFN3O/c1-7-11(6-16)18(2)17-13(7)8-4-12(19-3)9(14)5-10(8)15/h4-5H,1-3H3
InChIKeyVZQZCGWQKIEHCC-UHFFFAOYSA-N
MW279.70 g/mol
LogP3.07
Rot. Bonds2

About 3-(4-chloro-2-fluoro-5-methoxyphenyl)-1,4-dimethylpyrazole-5-carbonitrile

3-(4-chloro-2-fluoro-5-methoxyphenyl)-1,4-dimethylpyrazole-5-carbonitrile (PubChem CID 18326248) has the molecular formula C13H11ClFN3O and a molecular weight of 279.70 g/mol. Its IUPAC name is 3-(4-chloro-2-fluoro-5-methoxyphenyl)-1,4-dimethylpyrazole-5-carbonitrile.

Molecular Properties

Compound Name3-(4-chloro-2-fluoro-5-methoxyphenyl)-1,4-dimethylpyrazole-5-carbonitrile
PubChem CID18326248
Molecular FormulaC13H11ClFN3O
Molecular Weight279.70 g/mol
Exact Mass279.06
IUPAC Name3-(4-chloro-2-fluoro-5-methoxyphenyl)-1,4-dimethylpyrazole-5-carbonitrile
SMILESCOc1cc(-c2nn(C)c(C#N)c2C)c(F)cc1Cl
InChIInChI=1S/C13H11ClFN3O/c1-7-11(6-16)18(2)17-13(7)8-4-12(19-3)9(14)5-10(8)15/h4-5H,1-3H3
InChIKeyVZQZCGWQKIEHCC-UHFFFAOYSA-N
XLogP3.07
TPSA50.84 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.70
LogP ≤ 53.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

Pyraflufen-ethyl
CID 182951
4-Chloro-3-(4-chloro-2-fluoro-5-hydroxyphenyl)-5-difluoromethoxy-1-methylpyrazole
CID 11324880
4-Chloro-3-(4-chloro-2-fluoro-5-methoxyphenyl)-5-(difluoromethoxy)-1-methyl-1H-pyrazole
CID 22392595
3-Chloro-5-(4-chlorophenyl)-4-(2,6-difluoro-4-methoxyphenyl)-1-methylpyrazole
CID 44241548
1-(2-chloro-6-fluorobenzyl)-4-ethyl-3,5-bis(3-methoxyphenyl)-1H-pyrazole
CID 19586967
1-(2-chloro-4-fluorobenzyl)-4-ethyl-3,5-bis(3-methoxyphenyl)-1H-pyrazole
CID 19587243
4-Chloro-5-(4-chloro-2-fluoro-5-hydroxyphenyl)-2-methylpyrazole-3-carbonitrile
CID 10935025
4-Chloro-3-[4-chloro-2-fluoro-5-(4-methoxybut-2-ynoxy)phenyl]-5-(difluoromethoxy)-1-methylpyrazole
CID 11407189
1-Methyl-5-difluoromethoxy-4-chloro-3-(2-fluoro-4-chlorophenyl)pyrazole
CID 11438328
3-(4-Chloro-2-fluoro-5-propan-2-yloxyphenyl)-5-(difluoromethoxy)-1-methylpyrazole
CID 11439056
4-chloro-3-(8-chloro-6-fluoro-3,4-dihydro-2H-chromen-5-yl)-1-methyl-5-(trifluoromethyl)pyrazole
CID 11523546
4-Chloro-3-(4-chlorophenyl)-5-difluoromethoxy-1-methyl-1H-pyrazole
CID 15220185

Frequently Asked Questions

What is the IUPAC name of 3-(4-chloro-2-fluoro-5-methoxyphenyl)-1,4-dimethylpyrazole-5-carbonitrile?
The IUPAC name of 3-(4-chloro-2-fluoro-5-methoxyphenyl)-1,4-dimethylpyrazole-5-carbonitrile (CID 18326248) is 3-(4-chloro-2-fluoro-5-methoxyphenyl)-1,4-dimethylpyrazole-5-carbonitrile.
What is the SMILES notation for 3-(4-chloro-2-fluoro-5-methoxyphenyl)-1,4-dimethylpyrazole-5-carbonitrile?
The canonical SMILES for 3-(4-chloro-2-fluoro-5-methoxyphenyl)-1,4-dimethylpyrazole-5-carbonitrile is COc1cc(-c2nn(C)c(C#N)c2C)c(F)cc1Cl.
What is the InChIKey of 3-(4-chloro-2-fluoro-5-methoxyphenyl)-1,4-dimethylpyrazole-5-carbonitrile?
The InChIKey is VZQZCGWQKIEHCC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11ClFN3O/c1-7-11(6-16)18(2)17-13(7)8-4-12(19-3)9(14)5-10(8)15/h4-5H,1-3H3.
What are the key properties of 3-(4-chloro-2-fluoro-5-methoxyphenyl)-1,4-dimethylpyrazole-5-carbonitrile?
3-(4-chloro-2-fluoro-5-methoxyphenyl)-1,4-dimethylpyrazole-5-carbonitrile has a molecular weight of 279.70 g/mol, XLogP of 3.07, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-chloro-2-fluoro-5-methoxyphenyl)-1,4-dimethylpyrazole-5-carbonitrile is sourced from PubChem (CID 18326248), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).