3-(4-chlorophenyl)-2-phenyl-3,4-dihydropyrazole-5-carbonitrile

C16H12ClN3 — CID 57400792

IUPAC3-(4-chlorophenyl)-2-phenyl-3,4-dihydropyrazole-5-carbonitrile
SMILESN#CC1=NN(c2ccccc2)C(c2ccc(Cl)cc2)C1
InChIInChI=1S/C16H12ClN3/c17-13-8-6-12(7-9-13)16-10-14(11-18)19-20(16)15-4-2-1-3-5-15/h1-9,16H,10H2
InChIKeyXNDQLCOCRVTGON-UHFFFAOYSA-N
MW281.75 g/mol
LogP4.17
Rot. Bonds2

About 3-(4-chlorophenyl)-2-phenyl-3,4-dihydropyrazole-5-carbonitrile

3-(4-chlorophenyl)-2-phenyl-3,4-dihydropyrazole-5-carbonitrile (PubChem CID 57400792) has the molecular formula C16H12ClN3 and a molecular weight of 281.75 g/mol. Its IUPAC name is 3-(4-chlorophenyl)-2-phenyl-3,4-dihydropyrazole-5-carbonitrile.

Molecular Properties

Compound Name3-(4-chlorophenyl)-2-phenyl-3,4-dihydropyrazole-5-carbonitrile
PubChem CID57400792
Molecular FormulaC16H12ClN3
Molecular Weight281.75 g/mol
Exact Mass281.07
IUPAC Name3-(4-chlorophenyl)-2-phenyl-3,4-dihydropyrazole-5-carbonitrile
SMILESN#CC1=NN(c2ccccc2)C(c2ccc(Cl)cc2)C1
InChIInChI=1S/C16H12ClN3/c17-13-8-6-12(7-9-13)16-10-14(11-18)19-20(16)15-4-2-1-3-5-15/h1-9,16H,10H2
InChIKeyXNDQLCOCRVTGON-UHFFFAOYSA-N
XLogP4.17
TPSA39.39 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.75
LogP ≤ 54.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-(4-chlorophenyl)-2-phenyl-3,4-dihydropyrazole-5-carbonitrile?
The IUPAC name of 3-(4-chlorophenyl)-2-phenyl-3,4-dihydropyrazole-5-carbonitrile (CID 57400792) is 3-(4-chlorophenyl)-2-phenyl-3,4-dihydropyrazole-5-carbonitrile.
What is the SMILES notation for 3-(4-chlorophenyl)-2-phenyl-3,4-dihydropyrazole-5-carbonitrile?
The canonical SMILES for 3-(4-chlorophenyl)-2-phenyl-3,4-dihydropyrazole-5-carbonitrile is N#CC1=NN(c2ccccc2)C(c2ccc(Cl)cc2)C1.
What is the InChIKey of 3-(4-chlorophenyl)-2-phenyl-3,4-dihydropyrazole-5-carbonitrile?
The InChIKey is XNDQLCOCRVTGON-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12ClN3/c17-13-8-6-12(7-9-13)16-10-14(11-18)19-20(16)15-4-2-1-3-5-15/h1-9,16H,10H2.
What are the key properties of 3-(4-chlorophenyl)-2-phenyl-3,4-dihydropyrazole-5-carbonitrile?
3-(4-chlorophenyl)-2-phenyl-3,4-dihydropyrazole-5-carbonitrile has a molecular weight of 281.75 g/mol, XLogP of 4.17, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-chlorophenyl)-2-phenyl-3,4-dihydropyrazole-5-carbonitrile is sourced from PubChem (CID 57400792), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).