4-[3-amino-5-(4-methylphenyl)pyrazol-1-yl]benzonitrile

C17H14N4 — CID 118152156

IUPAC4-[3-amino-5-(4-methylphenyl)pyrazol-1-yl]benzonitrile
SMILESCc1ccc(-c2cc(N)nn2-c2ccc(C#N)cc2)cc1
InChIInChI=1S/C17H14N4/c1-12-2-6-14(7-3-12)16-10-17(19)20-21(16)15-8-4-13(11-18)5-9-15/h2-10H,1H3,(H2,19,20)
InChIKeyBQTLVLZIBPMEBF-UHFFFAOYSA-N
MW274.33 g/mol
LogP3.30
Rot. Bonds2

About 4-[3-amino-5-(4-methylphenyl)pyrazol-1-yl]benzonitrile

4-[3-amino-5-(4-methylphenyl)pyrazol-1-yl]benzonitrile (PubChem CID 118152156) has the molecular formula C17H14N4 and a molecular weight of 274.33 g/mol. Its IUPAC name is 4-[3-amino-5-(4-methylphenyl)pyrazol-1-yl]benzonitrile.

Molecular Properties

Compound Name4-[3-amino-5-(4-methylphenyl)pyrazol-1-yl]benzonitrile
PubChem CID118152156
Molecular FormulaC17H14N4
Molecular Weight274.33 g/mol
Exact Mass274.12
IUPAC Name4-[3-amino-5-(4-methylphenyl)pyrazol-1-yl]benzonitrile
SMILESCc1ccc(-c2cc(N)nn2-c2ccc(C#N)cc2)cc1
InChIInChI=1S/C17H14N4/c1-12-2-6-14(7-3-12)16-10-17(19)20-21(16)15-8-4-13(11-18)5-9-15/h2-10H,1H3,(H2,19,20)
InChIKeyBQTLVLZIBPMEBF-UHFFFAOYSA-N
XLogP3.30
TPSA67.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.33
LogP ≤ 53.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

4-(3-amino-5-methylpyrazol-1-yl)benzonitrile
CID 46705137
methyl 1-(4-cyanophenyl)-5-(4-methylphenyl)pyrazole-3-carboxylate
CID 118142192
4-[5-(4-cyanophenyl)-3-methylpyrazol-1-yl]benzamide
CID 57334621
5-(3-fluoro-4-isocyanophenyl)-1-(4-methylphenyl)pyrazol-3-amine
CID 176613772
3-methyl-1,5-bis(4-methylphenyl)pyrazole
CID 59881727
4-[3-[(1R)-1,3-dihydroxycyclopentyl]-5-(4-methylphenyl)pyrazol-1-yl]benzonitrile
CID 90392328
4-[3-[(3R)-3-aminopyrrolidine-1-carbonyl]-1-(4-methylphenyl)pyrazol-5-yl]benzonitrile
CID 138473561
4-[3-[2-(4-ethylcyclohexyl)ethoxy]-5-(4-methylphenyl)pyrazol-1-yl]benzonitrile
CID 145029463
5-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-(4-methylphenyl)pyrazole-3-carbonitrile
CID 94962081
ethyl 4-[1-(4-cyanophenyl)-3-(2-methylphenyl)pyrazol-5-yl]benzoate
CID 135065632
4-[3-[(3R)-3-(dimethylamino)piperidine-1-carbonyl]-1-(4-methylphenyl)pyrazol-5-yl]benzonitrile
CID 142544570
1-(4-methylphenyl)-5-(4-propylphenyl)pyrazole-3-carbonitrile
CID 82220313

Frequently Asked Questions

What is the IUPAC name of 4-[3-amino-5-(4-methylphenyl)pyrazol-1-yl]benzonitrile?
The IUPAC name of 4-[3-amino-5-(4-methylphenyl)pyrazol-1-yl]benzonitrile (CID 118152156) is 4-[3-amino-5-(4-methylphenyl)pyrazol-1-yl]benzonitrile.
What is the SMILES notation for 4-[3-amino-5-(4-methylphenyl)pyrazol-1-yl]benzonitrile?
The canonical SMILES for 4-[3-amino-5-(4-methylphenyl)pyrazol-1-yl]benzonitrile is Cc1ccc(-c2cc(N)nn2-c2ccc(C#N)cc2)cc1.
What is the InChIKey of 4-[3-amino-5-(4-methylphenyl)pyrazol-1-yl]benzonitrile?
The InChIKey is BQTLVLZIBPMEBF-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14N4/c1-12-2-6-14(7-3-12)16-10-17(19)20-21(16)15-8-4-13(11-18)5-9-15/h2-10H,1H3,(H2,19,20).
What are the key properties of 4-[3-amino-5-(4-methylphenyl)pyrazol-1-yl]benzonitrile?
4-[3-amino-5-(4-methylphenyl)pyrazol-1-yl]benzonitrile has a molecular weight of 274.33 g/mol, XLogP of 3.30, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-amino-5-(4-methylphenyl)pyrazol-1-yl]benzonitrile is sourced from PubChem (CID 118152156), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).