5-(4-chlorophenyl)-3-(difluoromethyl)-1-phenylpyrazole-4-carbonitrile

C17H10ClF2N3 — CID 163213009

IUPAC5-(4-chlorophenyl)-3-(difluoromethyl)-1-phenylpyrazole-4-carbonitrile
SMILESN#Cc1c(C(F)F)nn(-c2ccccc2)c1-c1ccc(Cl)cc1
InChIInChI=1S/C17H10ClF2N3/c18-12-8-6-11(7-9-12)16-14(10-21)15(17(19)20)22-23(16)13-4-2-1-3-5-13/h1-9,17H
InChIKeyPVLVVVXPRQJAST-UHFFFAOYSA-N
MW329.74 g/mol
LogP5.00
Rot. Bonds3

About 5-(4-chlorophenyl)-3-(difluoromethyl)-1-phenylpyrazole-4-carbonitrile

5-(4-chlorophenyl)-3-(difluoromethyl)-1-phenylpyrazole-4-carbonitrile (PubChem CID 163213009) has the molecular formula C17H10ClF2N3 and a molecular weight of 329.74 g/mol. Its IUPAC name is 5-(4-chlorophenyl)-3-(difluoromethyl)-1-phenylpyrazole-4-carbonitrile.

Molecular Properties

Compound Name5-(4-chlorophenyl)-3-(difluoromethyl)-1-phenylpyrazole-4-carbonitrile
PubChem CID163213009
Molecular FormulaC17H10ClF2N3
Molecular Weight329.74 g/mol
Exact Mass329.05
IUPAC Name5-(4-chlorophenyl)-3-(difluoromethyl)-1-phenylpyrazole-4-carbonitrile
SMILESN#Cc1c(C(F)F)nn(-c2ccccc2)c1-c1ccc(Cl)cc1
InChIInChI=1S/C17H10ClF2N3/c18-12-8-6-11(7-9-12)16-14(10-21)15(17(19)20)22-23(16)13-4-2-1-3-5-13/h1-9,17H
InChIKeyPVLVVVXPRQJAST-UHFFFAOYSA-N
XLogP5.00
TPSA41.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500329.74
LogP ≤ 55.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 5-(4-chlorophenyl)-3-(difluoromethyl)-1-phenylpyrazole-4-carbonitrile?
The IUPAC name of 5-(4-chlorophenyl)-3-(difluoromethyl)-1-phenylpyrazole-4-carbonitrile (CID 163213009) is 5-(4-chlorophenyl)-3-(difluoromethyl)-1-phenylpyrazole-4-carbonitrile.
What is the SMILES notation for 5-(4-chlorophenyl)-3-(difluoromethyl)-1-phenylpyrazole-4-carbonitrile?
The canonical SMILES for 5-(4-chlorophenyl)-3-(difluoromethyl)-1-phenylpyrazole-4-carbonitrile is N#Cc1c(C(F)F)nn(-c2ccccc2)c1-c1ccc(Cl)cc1.
What is the InChIKey of 5-(4-chlorophenyl)-3-(difluoromethyl)-1-phenylpyrazole-4-carbonitrile?
The InChIKey is PVLVVVXPRQJAST-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H10ClF2N3/c18-12-8-6-11(7-9-12)16-14(10-21)15(17(19)20)22-23(16)13-4-2-1-3-5-13/h1-9,17H.
What are the key properties of 5-(4-chlorophenyl)-3-(difluoromethyl)-1-phenylpyrazole-4-carbonitrile?
5-(4-chlorophenyl)-3-(difluoromethyl)-1-phenylpyrazole-4-carbonitrile has a molecular weight of 329.74 g/mol, XLogP of 5.00, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4-chlorophenyl)-3-(difluoromethyl)-1-phenylpyrazole-4-carbonitrile is sourced from PubChem (CID 163213009), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).