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

C11H5BrClF2N3 — CID 55237134

IUPAC1-(4-bromophenyl)-5-chloro-3-(difluoromethyl)pyrazole-4-carbonitrile
SMILESN#Cc1c(C(F)F)nn(-c2ccc(Br)cc2)c1Cl
InChIInChI=1S/C11H5BrClF2N3/c12-6-1-3-7(4-2-6)18-10(13)8(5-16)9(17-18)11(14)15/h1-4,11H
InChIKeyIHRWDFWXXLSERR-UHFFFAOYSA-N
MW332.54 g/mol
LogP4.10
Rot. Bonds2

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

1-(4-bromophenyl)-5-chloro-3-(difluoromethyl)pyrazole-4-carbonitrile (PubChem CID 55237134) has the molecular formula C11H5BrClF2N3 and a molecular weight of 332.54 g/mol. Its IUPAC name is 1-(4-bromophenyl)-5-chloro-3-(difluoromethyl)pyrazole-4-carbonitrile.

Molecular Properties

Compound Name1-(4-bromophenyl)-5-chloro-3-(difluoromethyl)pyrazole-4-carbonitrile
PubChem CID55237134
Molecular FormulaC11H5BrClF2N3
Molecular Weight332.54 g/mol
Exact Mass330.93
IUPAC Name1-(4-bromophenyl)-5-chloro-3-(difluoromethyl)pyrazole-4-carbonitrile
SMILESN#Cc1c(C(F)F)nn(-c2ccc(Br)cc2)c1Cl
InChIInChI=1S/C11H5BrClF2N3/c12-6-1-3-7(4-2-6)18-10(13)8(5-16)9(17-18)11(14)15/h1-4,11H
InChIKeyIHRWDFWXXLSERR-UHFFFAOYSA-N
XLogP4.10
TPSA41.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.54
LogP ≤ 54.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-(4-bromophenyl)-5-chloro-3-(difluoromethyl)pyrazole-4-carbonitrile?
The IUPAC name of 1-(4-bromophenyl)-5-chloro-3-(difluoromethyl)pyrazole-4-carbonitrile (CID 55237134) is 1-(4-bromophenyl)-5-chloro-3-(difluoromethyl)pyrazole-4-carbonitrile.
What is the SMILES notation for 1-(4-bromophenyl)-5-chloro-3-(difluoromethyl)pyrazole-4-carbonitrile?
The canonical SMILES for 1-(4-bromophenyl)-5-chloro-3-(difluoromethyl)pyrazole-4-carbonitrile is N#Cc1c(C(F)F)nn(-c2ccc(Br)cc2)c1Cl.
What is the InChIKey of 1-(4-bromophenyl)-5-chloro-3-(difluoromethyl)pyrazole-4-carbonitrile?
The InChIKey is IHRWDFWXXLSERR-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H5BrClF2N3/c12-6-1-3-7(4-2-6)18-10(13)8(5-16)9(17-18)11(14)15/h1-4,11H.
What are the key properties of 1-(4-bromophenyl)-5-chloro-3-(difluoromethyl)pyrazole-4-carbonitrile?
1-(4-bromophenyl)-5-chloro-3-(difluoromethyl)pyrazole-4-carbonitrile has a molecular weight of 332.54 g/mol, XLogP of 4.10, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-bromophenyl)-5-chloro-3-(difluoromethyl)pyrazole-4-carbonitrile is sourced from PubChem (CID 55237134), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).