5-(4-tert-butylphenyl)-1-(3-methylphenyl)pyrazole-3-carbonitrile

C21H21N3 — CID 94962087

IUPAC5-(4-tert-butylphenyl)-1-(3-methylphenyl)pyrazole-3-carbonitrile
SMILESCc1cccc(-n2nc(C#N)cc2-c2ccc(C(C)(C)C)cc2)c1
InChIInChI=1S/C21H21N3/c1-15-6-5-7-19(12-15)24-20(13-18(14-22)23-24)16-8-10-17(11-9-16)21(2,3)4/h5-13H,1-4H3
InChIKeyDZNXMWFQFHWAMX-UHFFFAOYSA-N
MW315.42 g/mol
LogP5.02
Rot. Bonds2

About 5-(4-tert-butylphenyl)-1-(3-methylphenyl)pyrazole-3-carbonitrile

5-(4-tert-butylphenyl)-1-(3-methylphenyl)pyrazole-3-carbonitrile (PubChem CID 94962087) has the molecular formula C21H21N3 and a molecular weight of 315.42 g/mol. Its IUPAC name is 5-(4-tert-butylphenyl)-1-(3-methylphenyl)pyrazole-3-carbonitrile.

Molecular Properties

Compound Name5-(4-tert-butylphenyl)-1-(3-methylphenyl)pyrazole-3-carbonitrile
PubChem CID94962087
Molecular FormulaC21H21N3
Molecular Weight315.42 g/mol
Exact Mass315.17
IUPAC Name5-(4-tert-butylphenyl)-1-(3-methylphenyl)pyrazole-3-carbonitrile
SMILESCc1cccc(-n2nc(C#N)cc2-c2ccc(C(C)(C)C)cc2)c1
InChIInChI=1S/C21H21N3/c1-15-6-5-7-19(12-15)24-20(13-18(14-22)23-24)16-8-10-17(11-9-16)21(2,3)4/h5-13H,1-4H3
InChIKeyDZNXMWFQFHWAMX-UHFFFAOYSA-N
XLogP5.02
TPSA41.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500315.42
LogP ≤ 55.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

5-(4-ethylphenyl)-1-(3-methylphenyl)pyrazole-3-carbonitrile
CID 82220131
1-(3-methylphenyl)-5-[4-(2-methylpropyl)phenyl]pyrazole-3-carbonitrile
CID 94962258
5-(1,2-dimethylbenzimidazol-5-yl)-1-(3-methylphenyl)pyrazole-3-carbonitrile
CID 82220295
1-(3-methylphenyl)-5-pyridin-2-ylpyrazole-3-carbonitrile
CID 82220283
5-(4-chloro-3-methylphenyl)-1-(3-chlorophenyl)pyrazole-3-carbonitrile
CID 82220158
5-(4-methylphenyl)-1-pyrimidin-2-ylpyrazole-3-carbonitrile
CID 39361106
3-(4-tert-butylphenyl)-5-(4-methylphenyl)-1-phenylpyrazole
CID 102338518
5-(4-tert-butylphenyl)-1-(3-methylphenyl)tetrazole
CID 829550
1-(4-methylphenyl)-5-(4-propylphenyl)pyrazole-3-carbonitrile
CID 82220313
1,5-bis(4-chlorophenyl)pyrazole-3-carbonitrile
CID 94962068
5-[4-(2-methylpropyl)phenyl]-1-phenylpyrazole-3-carbonitrile
CID 82220312
5-(4-methylphenyl)-1-[4-(2-oxoethylamino)phenyl]pyrazole-3-carbonitrile
CID 19886221

Frequently Asked Questions

What is the IUPAC name of 5-(4-tert-butylphenyl)-1-(3-methylphenyl)pyrazole-3-carbonitrile?
The IUPAC name of 5-(4-tert-butylphenyl)-1-(3-methylphenyl)pyrazole-3-carbonitrile (CID 94962087) is 5-(4-tert-butylphenyl)-1-(3-methylphenyl)pyrazole-3-carbonitrile.
What is the SMILES notation for 5-(4-tert-butylphenyl)-1-(3-methylphenyl)pyrazole-3-carbonitrile?
The canonical SMILES for 5-(4-tert-butylphenyl)-1-(3-methylphenyl)pyrazole-3-carbonitrile is Cc1cccc(-n2nc(C#N)cc2-c2ccc(C(C)(C)C)cc2)c1.
What is the InChIKey of 5-(4-tert-butylphenyl)-1-(3-methylphenyl)pyrazole-3-carbonitrile?
The InChIKey is DZNXMWFQFHWAMX-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21N3/c1-15-6-5-7-19(12-15)24-20(13-18(14-22)23-24)16-8-10-17(11-9-16)21(2,3)4/h5-13H,1-4H3.
What are the key properties of 5-(4-tert-butylphenyl)-1-(3-methylphenyl)pyrazole-3-carbonitrile?
5-(4-tert-butylphenyl)-1-(3-methylphenyl)pyrazole-3-carbonitrile has a molecular weight of 315.42 g/mol, XLogP of 5.02, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4-tert-butylphenyl)-1-(3-methylphenyl)pyrazole-3-carbonitrile is sourced from PubChem (CID 94962087), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).