1-(3-methylphenyl)-5-[4-(2-methylpropyl)phenyl]pyrazole-3-carbonitrile

C21H21N3 — CID 94962258

IUPAC1-(3-methylphenyl)-5-[4-(2-methylpropyl)phenyl]pyrazole-3-carbonitrile
SMILESCc1cccc(-n2nc(C#N)cc2-c2ccc(CC(C)C)cc2)c1
InChIInChI=1S/C21H21N3/c1-15(2)11-17-7-9-18(10-8-17)21-13-19(14-22)23-24(21)20-6-4-5-16(3)12-20/h4-10,12-13,15H,11H2,1-3H3
InChIKeyKFHJFOZGWUQOSN-UHFFFAOYSA-N
MW315.42 g/mol
LogP4.92
Rot. Bonds4

About 1-(3-methylphenyl)-5-[4-(2-methylpropyl)phenyl]pyrazole-3-carbonitrile

1-(3-methylphenyl)-5-[4-(2-methylpropyl)phenyl]pyrazole-3-carbonitrile (PubChem CID 94962258) has the molecular formula C21H21N3 and a molecular weight of 315.42 g/mol. Its IUPAC name is 1-(3-methylphenyl)-5-[4-(2-methylpropyl)phenyl]pyrazole-3-carbonitrile.

Molecular Properties

Compound Name1-(3-methylphenyl)-5-[4-(2-methylpropyl)phenyl]pyrazole-3-carbonitrile
PubChem CID94962258
Molecular FormulaC21H21N3
Molecular Weight315.42 g/mol
Exact Mass315.17
IUPAC Name1-(3-methylphenyl)-5-[4-(2-methylpropyl)phenyl]pyrazole-3-carbonitrile
SMILESCc1cccc(-n2nc(C#N)cc2-c2ccc(CC(C)C)cc2)c1
InChIInChI=1S/C21H21N3/c1-15(2)11-17-7-9-18(10-8-17)21-13-19(14-22)23-24(21)20-6-4-5-16(3)12-20/h4-10,12-13,15H,11H2,1-3H3
InChIKeyKFHJFOZGWUQOSN-UHFFFAOYSA-N
XLogP4.92
TPSA41.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.42
LogP ≤ 54.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

5-[4-(2-methylpropyl)phenyl]-1-phenylpyrazole-3-carbonitrile
CID 82220312
5-(4-ethylphenyl)-1-(3-methylphenyl)pyrazole-3-carbonitrile
CID 82220131
5-(4-tert-butylphenyl)-1-(3-methylphenyl)pyrazole-3-carbonitrile
CID 94962087
5-(1,2-dimethylbenzimidazol-5-yl)-1-(3-methylphenyl)pyrazole-3-carbonitrile
CID 82220295
1-(4-methylphenyl)-5-(4-propylphenyl)pyrazole-3-carbonitrile
CID 82220313
1-(3-methylphenyl)-5-pyridin-2-ylpyrazole-3-carbonitrile
CID 82220283
5-(4-methylphenyl)-1-pyrimidin-2-ylpyrazole-3-carbonitrile
CID 39361106
1-(3-methylphenyl)-5-(4-propylphenyl)pyrazole-3-carboxylic acid
CID 94962316
5-(4-methylphenyl)-1-[4-(2-oxoethylamino)phenyl]pyrazole-3-carbonitrile
CID 19886221
1-(3-methoxyphenyl)-5-(2,4,6-trimethylphenyl)pyrazole-3-carbonitrile
CID 94962126
5-(1,2-dimethylbenzimidazol-5-yl)-1-phenylpyrazole-3-carbonitrile
CID 94962125
5-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-(4-methylphenyl)pyrazole-3-carbonitrile
CID 94962081

Frequently Asked Questions

What is the IUPAC name of 1-(3-methylphenyl)-5-[4-(2-methylpropyl)phenyl]pyrazole-3-carbonitrile?
The IUPAC name of 1-(3-methylphenyl)-5-[4-(2-methylpropyl)phenyl]pyrazole-3-carbonitrile (CID 94962258) is 1-(3-methylphenyl)-5-[4-(2-methylpropyl)phenyl]pyrazole-3-carbonitrile.
What is the SMILES notation for 1-(3-methylphenyl)-5-[4-(2-methylpropyl)phenyl]pyrazole-3-carbonitrile?
The canonical SMILES for 1-(3-methylphenyl)-5-[4-(2-methylpropyl)phenyl]pyrazole-3-carbonitrile is Cc1cccc(-n2nc(C#N)cc2-c2ccc(CC(C)C)cc2)c1.
What is the InChIKey of 1-(3-methylphenyl)-5-[4-(2-methylpropyl)phenyl]pyrazole-3-carbonitrile?
The InChIKey is KFHJFOZGWUQOSN-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21N3/c1-15(2)11-17-7-9-18(10-8-17)21-13-19(14-22)23-24(21)20-6-4-5-16(3)12-20/h4-10,12-13,15H,11H2,1-3H3.
What are the key properties of 1-(3-methylphenyl)-5-[4-(2-methylpropyl)phenyl]pyrazole-3-carbonitrile?
1-(3-methylphenyl)-5-[4-(2-methylpropyl)phenyl]pyrazole-3-carbonitrile has a molecular weight of 315.42 g/mol, XLogP of 4.92, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-methylphenyl)-5-[4-(2-methylpropyl)phenyl]pyrazole-3-carbonitrile is sourced from PubChem (CID 94962258), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).