5-chloro-1-(2,4-difluorophenyl)-3-(methoxymethyl)pyrazole-4-carbonitrile

C12H8ClF2N3O — CID 55237711

IUPAC5-chloro-1-(2,4-difluorophenyl)-3-(methoxymethyl)pyrazole-4-carbonitrile
SMILESCOCc1nn(-c2ccc(F)cc2F)c(Cl)c1C#N
InChIInChI=1S/C12H8ClF2N3O/c1-19-6-10-8(5-16)12(13)18(17-10)11-3-2-7(14)4-9(11)15/h2-4H,6H2,1H3
InChIKeyITENXLPVCGFYCR-UHFFFAOYSA-N
MW283.67 g/mol
LogP2.82
Rot. Bonds3

About 5-chloro-1-(2,4-difluorophenyl)-3-(methoxymethyl)pyrazole-4-carbonitrile

5-chloro-1-(2,4-difluorophenyl)-3-(methoxymethyl)pyrazole-4-carbonitrile (PubChem CID 55237711) has the molecular formula C12H8ClF2N3O and a molecular weight of 283.67 g/mol. Its IUPAC name is 5-chloro-1-(2,4-difluorophenyl)-3-(methoxymethyl)pyrazole-4-carbonitrile.

Molecular Properties

Compound Name5-chloro-1-(2,4-difluorophenyl)-3-(methoxymethyl)pyrazole-4-carbonitrile
PubChem CID55237711
Molecular FormulaC12H8ClF2N3O
Molecular Weight283.67 g/mol
Exact Mass283.03
IUPAC Name5-chloro-1-(2,4-difluorophenyl)-3-(methoxymethyl)pyrazole-4-carbonitrile
SMILESCOCc1nn(-c2ccc(F)cc2F)c(Cl)c1C#N
InChIInChI=1S/C12H8ClF2N3O/c1-19-6-10-8(5-16)12(13)18(17-10)11-3-2-7(14)4-9(11)15/h2-4H,6H2,1H3
InChIKeyITENXLPVCGFYCR-UHFFFAOYSA-N
XLogP2.82
TPSA50.84 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.67
LogP ≤ 52.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 5-chloro-1-(2,4-difluorophenyl)-3-(methoxymethyl)pyrazole-4-carbonitrile with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 5-chloro-1-(2,4-difluorophenyl)-3-(methoxymethyl)pyrazole-4-carbonitrile?
The IUPAC name of 5-chloro-1-(2,4-difluorophenyl)-3-(methoxymethyl)pyrazole-4-carbonitrile (CID 55237711) is 5-chloro-1-(2,4-difluorophenyl)-3-(methoxymethyl)pyrazole-4-carbonitrile.
What is the SMILES notation for 5-chloro-1-(2,4-difluorophenyl)-3-(methoxymethyl)pyrazole-4-carbonitrile?
The canonical SMILES for 5-chloro-1-(2,4-difluorophenyl)-3-(methoxymethyl)pyrazole-4-carbonitrile is COCc1nn(-c2ccc(F)cc2F)c(Cl)c1C#N.
What is the InChIKey of 5-chloro-1-(2,4-difluorophenyl)-3-(methoxymethyl)pyrazole-4-carbonitrile?
The InChIKey is ITENXLPVCGFYCR-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H8ClF2N3O/c1-19-6-10-8(5-16)12(13)18(17-10)11-3-2-7(14)4-9(11)15/h2-4H,6H2,1H3.
What are the key properties of 5-chloro-1-(2,4-difluorophenyl)-3-(methoxymethyl)pyrazole-4-carbonitrile?
5-chloro-1-(2,4-difluorophenyl)-3-(methoxymethyl)pyrazole-4-carbonitrile has a molecular weight of 283.67 g/mol, XLogP of 2.82, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-1-(2,4-difluorophenyl)-3-(methoxymethyl)pyrazole-4-carbonitrile is sourced from PubChem (CID 55237711), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).