4-(5-chloro-3-phenylpyrazol-1-yl)benzonitrile

C16H10ClN3 — CID 66020965

IUPAC4-(5-chloro-3-phenylpyrazol-1-yl)benzonitrile
SMILESN#Cc1ccc(-n2nc(-c3ccccc3)cc2Cl)cc1
InChIInChI=1S/C16H10ClN3/c17-16-10-15(13-4-2-1-3-5-13)19-20(16)14-8-6-12(11-18)7-9-14/h1-10H
InChIKeyIQBJXPHGNHVHHG-UHFFFAOYSA-N
MW279.73 g/mol
LogP4.06
Rot. Bonds2

About 4-(5-chloro-3-phenylpyrazol-1-yl)benzonitrile

4-(5-chloro-3-phenylpyrazol-1-yl)benzonitrile (PubChem CID 66020965) has the molecular formula C16H10ClN3 and a molecular weight of 279.73 g/mol. Its IUPAC name is 4-(5-chloro-3-phenylpyrazol-1-yl)benzonitrile.

Molecular Properties

Compound Name4-(5-chloro-3-phenylpyrazol-1-yl)benzonitrile
PubChem CID66020965
Molecular FormulaC16H10ClN3
Molecular Weight279.73 g/mol
Exact Mass279.06
IUPAC Name4-(5-chloro-3-phenylpyrazol-1-yl)benzonitrile
SMILESN#Cc1ccc(-n2nc(-c3ccccc3)cc2Cl)cc1
InChIInChI=1S/C16H10ClN3/c17-16-10-15(13-4-2-1-3-5-13)19-20(16)14-8-6-12(11-18)7-9-14/h1-10H
InChIKeyIQBJXPHGNHVHHG-UHFFFAOYSA-N
XLogP4.06
TPSA41.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.73
LogP ≤ 54.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-(5-chloro-3-phenylpyrazol-1-yl)benzonitrile?
The IUPAC name of 4-(5-chloro-3-phenylpyrazol-1-yl)benzonitrile (CID 66020965) is 4-(5-chloro-3-phenylpyrazol-1-yl)benzonitrile.
What is the SMILES notation for 4-(5-chloro-3-phenylpyrazol-1-yl)benzonitrile?
The canonical SMILES for 4-(5-chloro-3-phenylpyrazol-1-yl)benzonitrile is N#Cc1ccc(-n2nc(-c3ccccc3)cc2Cl)cc1.
What is the InChIKey of 4-(5-chloro-3-phenylpyrazol-1-yl)benzonitrile?
The InChIKey is IQBJXPHGNHVHHG-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H10ClN3/c17-16-10-15(13-4-2-1-3-5-13)19-20(16)14-8-6-12(11-18)7-9-14/h1-10H.
What are the key properties of 4-(5-chloro-3-phenylpyrazol-1-yl)benzonitrile?
4-(5-chloro-3-phenylpyrazol-1-yl)benzonitrile has a molecular weight of 279.73 g/mol, XLogP of 4.06, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(5-chloro-3-phenylpyrazol-1-yl)benzonitrile is sourced from PubChem (CID 66020965), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).