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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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).