5-chloro-1-[(2-chlorophenyl)methyl]-3-(difluoromethyl)pyrazole-4-carbonitrile

C12H7Cl2F2N3 — CID 55237713

IUPAC5-chloro-1-[(2-chlorophenyl)methyl]-3-(difluoromethyl)pyrazole-4-carbonitrile
SMILESN#Cc1c(C(F)F)nn(Cc2ccccc2Cl)c1Cl
InChIInChI=1S/C12H7Cl2F2N3/c13-9-4-2-1-3-7(9)6-19-11(14)8(5-17)10(18-19)12(15)16/h1-4,12H,6H2
InChIKeyZBIBMJWXWUOGGD-UHFFFAOYSA-N
MW302.11 g/mol
LogP4.05
Rot. Bonds3

About 5-chloro-1-[(2-chlorophenyl)methyl]-3-(difluoromethyl)pyrazole-4-carbonitrile

5-chloro-1-[(2-chlorophenyl)methyl]-3-(difluoromethyl)pyrazole-4-carbonitrile (PubChem CID 55237713) has the molecular formula C12H7Cl2F2N3 and a molecular weight of 302.11 g/mol. Its IUPAC name is 5-chloro-1-[(2-chlorophenyl)methyl]-3-(difluoromethyl)pyrazole-4-carbonitrile.

Molecular Properties

Compound Name5-chloro-1-[(2-chlorophenyl)methyl]-3-(difluoromethyl)pyrazole-4-carbonitrile
PubChem CID55237713
Molecular FormulaC12H7Cl2F2N3
Molecular Weight302.11 g/mol
Exact Mass301.00
IUPAC Name5-chloro-1-[(2-chlorophenyl)methyl]-3-(difluoromethyl)pyrazole-4-carbonitrile
SMILESN#Cc1c(C(F)F)nn(Cc2ccccc2Cl)c1Cl
InChIInChI=1S/C12H7Cl2F2N3/c13-9-4-2-1-3-7(9)6-19-11(14)8(5-17)10(18-19)12(15)16/h1-4,12H,6H2
InChIKeyZBIBMJWXWUOGGD-UHFFFAOYSA-N
XLogP4.05
TPSA41.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.11
LogP ≤ 54.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 5-chloro-1-[(2-chlorophenyl)methyl]-3-(difluoromethyl)pyrazole-4-carbonitrile?
The IUPAC name of 5-chloro-1-[(2-chlorophenyl)methyl]-3-(difluoromethyl)pyrazole-4-carbonitrile (CID 55237713) is 5-chloro-1-[(2-chlorophenyl)methyl]-3-(difluoromethyl)pyrazole-4-carbonitrile.
What is the SMILES notation for 5-chloro-1-[(2-chlorophenyl)methyl]-3-(difluoromethyl)pyrazole-4-carbonitrile?
The canonical SMILES for 5-chloro-1-[(2-chlorophenyl)methyl]-3-(difluoromethyl)pyrazole-4-carbonitrile is N#Cc1c(C(F)F)nn(Cc2ccccc2Cl)c1Cl.
What is the InChIKey of 5-chloro-1-[(2-chlorophenyl)methyl]-3-(difluoromethyl)pyrazole-4-carbonitrile?
The InChIKey is ZBIBMJWXWUOGGD-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H7Cl2F2N3/c13-9-4-2-1-3-7(9)6-19-11(14)8(5-17)10(18-19)12(15)16/h1-4,12H,6H2.
What are the key properties of 5-chloro-1-[(2-chlorophenyl)methyl]-3-(difluoromethyl)pyrazole-4-carbonitrile?
5-chloro-1-[(2-chlorophenyl)methyl]-3-(difluoromethyl)pyrazole-4-carbonitrile has a molecular weight of 302.11 g/mol, XLogP of 4.05, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-1-[(2-chlorophenyl)methyl]-3-(difluoromethyl)pyrazole-4-carbonitrile is sourced from PubChem (CID 55237713), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).