4-chloro-1,5-bis(2-chlorophenyl)pyrazole-3-carbonitrile

C16H8Cl3N3 — CID 139674026

IUPAC4-chloro-1,5-bis(2-chlorophenyl)pyrazole-3-carbonitrile
SMILESN#Cc1nn(-c2ccccc2Cl)c(-c2ccccc2Cl)c1Cl
InChIInChI=1S/C16H8Cl3N3/c17-11-6-2-1-5-10(11)16-15(19)13(9-20)21-22(16)14-8-4-3-7-12(14)18/h1-8H
InChIKeyDKOVIVHIFHULFX-UHFFFAOYSA-N
MW348.62 g/mol
LogP5.37
Rot. Bonds2

About 4-chloro-1,5-bis(2-chlorophenyl)pyrazole-3-carbonitrile

4-chloro-1,5-bis(2-chlorophenyl)pyrazole-3-carbonitrile (PubChem CID 139674026) has the molecular formula C16H8Cl3N3 and a molecular weight of 348.62 g/mol. Its IUPAC name is 4-chloro-1,5-bis(2-chlorophenyl)pyrazole-3-carbonitrile.

Molecular Properties

Compound Name4-chloro-1,5-bis(2-chlorophenyl)pyrazole-3-carbonitrile
PubChem CID139674026
Molecular FormulaC16H8Cl3N3
Molecular Weight348.62 g/mol
Exact Mass346.98
IUPAC Name4-chloro-1,5-bis(2-chlorophenyl)pyrazole-3-carbonitrile
SMILESN#Cc1nn(-c2ccccc2Cl)c(-c2ccccc2Cl)c1Cl
InChIInChI=1S/C16H8Cl3N3/c17-11-6-2-1-5-10(11)16-15(19)13(9-20)21-22(16)14-8-4-3-7-12(14)18/h1-8H
InChIKeyDKOVIVHIFHULFX-UHFFFAOYSA-N
XLogP5.37
TPSA41.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500348.62
LogP ≤ 55.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-chloro-1,5-bis(2-chlorophenyl)pyrazole-3-carbonitrile?
The IUPAC name of 4-chloro-1,5-bis(2-chlorophenyl)pyrazole-3-carbonitrile (CID 139674026) is 4-chloro-1,5-bis(2-chlorophenyl)pyrazole-3-carbonitrile.
What is the SMILES notation for 4-chloro-1,5-bis(2-chlorophenyl)pyrazole-3-carbonitrile?
The canonical SMILES for 4-chloro-1,5-bis(2-chlorophenyl)pyrazole-3-carbonitrile is N#Cc1nn(-c2ccccc2Cl)c(-c2ccccc2Cl)c1Cl.
What is the InChIKey of 4-chloro-1,5-bis(2-chlorophenyl)pyrazole-3-carbonitrile?
The InChIKey is DKOVIVHIFHULFX-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H8Cl3N3/c17-11-6-2-1-5-10(11)16-15(19)13(9-20)21-22(16)14-8-4-3-7-12(14)18/h1-8H.
What are the key properties of 4-chloro-1,5-bis(2-chlorophenyl)pyrazole-3-carbonitrile?
4-chloro-1,5-bis(2-chlorophenyl)pyrazole-3-carbonitrile has a molecular weight of 348.62 g/mol, XLogP of 5.37, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-1,5-bis(2-chlorophenyl)pyrazole-3-carbonitrile is sourced from PubChem (CID 139674026), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).