5-chloro-1-(4-cyanophenyl)-3-(difluoromethyl)pyrazole-4-carbonitrile

C12H5ClF2N4 — CID 63789314

IUPAC5-chloro-1-(4-cyanophenyl)-3-(difluoromethyl)pyrazole-4-carbonitrile
SMILESN#Cc1ccc(-n2nc(C(F)F)c(C#N)c2Cl)cc1
InChIInChI=1S/C12H5ClF2N4/c13-11-9(6-17)10(12(14)15)18-19(11)8-3-1-7(5-16)2-4-8/h1-4,12H
InChIKeyQXYYRQAOVQRJSW-UHFFFAOYSA-N
MW278.65 g/mol
LogP3.21
Rot. Bonds2

About 5-chloro-1-(4-cyanophenyl)-3-(difluoromethyl)pyrazole-4-carbonitrile

5-chloro-1-(4-cyanophenyl)-3-(difluoromethyl)pyrazole-4-carbonitrile (PubChem CID 63789314) has the molecular formula C12H5ClF2N4 and a molecular weight of 278.65 g/mol. Its IUPAC name is 5-chloro-1-(4-cyanophenyl)-3-(difluoromethyl)pyrazole-4-carbonitrile.

Molecular Properties

Compound Name5-chloro-1-(4-cyanophenyl)-3-(difluoromethyl)pyrazole-4-carbonitrile
PubChem CID63789314
Molecular FormulaC12H5ClF2N4
Molecular Weight278.65 g/mol
Exact Mass278.02
IUPAC Name5-chloro-1-(4-cyanophenyl)-3-(difluoromethyl)pyrazole-4-carbonitrile
SMILESN#Cc1ccc(-n2nc(C(F)F)c(C#N)c2Cl)cc1
InChIInChI=1S/C12H5ClF2N4/c13-11-9(6-17)10(12(14)15)18-19(11)8-3-1-7(5-16)2-4-8/h1-4,12H
InChIKeyQXYYRQAOVQRJSW-UHFFFAOYSA-N
XLogP3.21
TPSA65.40 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.65
LogP ≤ 53.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

1-(4-bromophenyl)-5-chloro-3-(difluoromethyl)pyrazole-4-carbonitrile
CID 55237134
5-chloro-1-(3,4-dichlorophenyl)-3-(difluoromethyl)pyrazole-4-carbonitrile
CID 55237712
5-chloro-3-(difluoromethyl)-1-(4-ethoxyphenyl)pyrazole-4-carbonitrile
CID 107958516
5-chloro-3-(difluoromethyl)-1-(4,6-dimethylpyrimidin-2-yl)pyrazole-4-carbonitrile
CID 55237518
5-chloro-1-(4-cyanophenyl)-3-(methoxymethyl)pyrazole-4-carbonitrile
CID 63789495
1-(4-bromo-2-methylphenyl)-5-chloro-3-(difluoromethyl)pyrazole-4-carbonitrile
CID 104508930
5-chloro-1-(4-chloro-3-fluorophenyl)-3-propan-2-ylpyrazole-4-carbonitrile
CID 79149404
5-(4-chlorophenyl)-3-(difluoromethyl)-1-phenylpyrazole-4-carbonitrile
CID 163213009
5-chloro-3-(difluoromethyl)-1-(6-methylpyrimidin-4-yl)pyrazole-4-carbonitrile
CID 63789860
5-chloro-1-(4-fluorophenyl)-3-methylpyrazole-4-carbonitrile
CID 16767663
5-chloro-1-(4-chlorophenyl)-3-(trifluoromethyl)pyrazole-4-carbonitrile
CID 63790194
1-tert-butyl-5-chloro-3-(difluoromethyl)pyrazole-4-carbonitrile
CID 63790023

Frequently Asked Questions

What is the IUPAC name of 5-chloro-1-(4-cyanophenyl)-3-(difluoromethyl)pyrazole-4-carbonitrile?
The IUPAC name of 5-chloro-1-(4-cyanophenyl)-3-(difluoromethyl)pyrazole-4-carbonitrile (CID 63789314) is 5-chloro-1-(4-cyanophenyl)-3-(difluoromethyl)pyrazole-4-carbonitrile.
What is the SMILES notation for 5-chloro-1-(4-cyanophenyl)-3-(difluoromethyl)pyrazole-4-carbonitrile?
The canonical SMILES for 5-chloro-1-(4-cyanophenyl)-3-(difluoromethyl)pyrazole-4-carbonitrile is N#Cc1ccc(-n2nc(C(F)F)c(C#N)c2Cl)cc1.
What is the InChIKey of 5-chloro-1-(4-cyanophenyl)-3-(difluoromethyl)pyrazole-4-carbonitrile?
The InChIKey is QXYYRQAOVQRJSW-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H5ClF2N4/c13-11-9(6-17)10(12(14)15)18-19(11)8-3-1-7(5-16)2-4-8/h1-4,12H.
What are the key properties of 5-chloro-1-(4-cyanophenyl)-3-(difluoromethyl)pyrazole-4-carbonitrile?
5-chloro-1-(4-cyanophenyl)-3-(difluoromethyl)pyrazole-4-carbonitrile has a molecular weight of 278.65 g/mol, XLogP of 3.21, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-1-(4-cyanophenyl)-3-(difluoromethyl)pyrazole-4-carbonitrile is sourced from PubChem (CID 63789314), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).