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

C17H14N4 — CID 43542996

IUPAC3-[5-amino-3-(4-methylphenyl)pyrazol-1-yl]benzonitrile
SMILESCc1ccc(-c2cc(N)n(-c3cccc(C#N)c3)n2)cc1
InChIInChI=1S/C17H14N4/c1-12-5-7-14(8-6-12)16-10-17(19)21(20-16)15-4-2-3-13(9-15)11-18/h2-10H,19H2,1H3
InChIKeyJRCRIKRPEPGTCY-UHFFFAOYSA-N
MW274.33 g/mol
LogP3.30
Rot. Bonds2

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

3-[5-amino-3-(4-methylphenyl)pyrazol-1-yl]benzonitrile (PubChem CID 43542996) has the molecular formula C17H14N4 and a molecular weight of 274.33 g/mol. Its IUPAC name is 3-[5-amino-3-(4-methylphenyl)pyrazol-1-yl]benzonitrile.

Molecular Properties

Compound Name3-[5-amino-3-(4-methylphenyl)pyrazol-1-yl]benzonitrile
PubChem CID43542996
Molecular FormulaC17H14N4
Molecular Weight274.33 g/mol
Exact Mass274.12
IUPAC Name3-[5-amino-3-(4-methylphenyl)pyrazol-1-yl]benzonitrile
SMILESCc1ccc(-c2cc(N)n(-c3cccc(C#N)c3)n2)cc1
InChIInChI=1S/C17H14N4/c1-12-5-7-14(8-6-12)16-10-17(19)21(20-16)15-4-2-3-13(9-15)11-18/h2-10H,19H2,1H3
InChIKeyJRCRIKRPEPGTCY-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 3-[5-amino-3-(4-methylphenyl)pyrazol-1-yl]benzonitrile?
The IUPAC name of 3-[5-amino-3-(4-methylphenyl)pyrazol-1-yl]benzonitrile (CID 43542996) is 3-[5-amino-3-(4-methylphenyl)pyrazol-1-yl]benzonitrile.
What is the SMILES notation for 3-[5-amino-3-(4-methylphenyl)pyrazol-1-yl]benzonitrile?
The canonical SMILES for 3-[5-amino-3-(4-methylphenyl)pyrazol-1-yl]benzonitrile is Cc1ccc(-c2cc(N)n(-c3cccc(C#N)c3)n2)cc1.
What is the InChIKey of 3-[5-amino-3-(4-methylphenyl)pyrazol-1-yl]benzonitrile?
The InChIKey is JRCRIKRPEPGTCY-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14N4/c1-12-5-7-14(8-6-12)16-10-17(19)21(20-16)15-4-2-3-13(9-15)11-18/h2-10H,19H2,1H3.
What are the key properties of 3-[5-amino-3-(4-methylphenyl)pyrazol-1-yl]benzonitrile?
3-[5-amino-3-(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 3-[5-amino-3-(4-methylphenyl)pyrazol-1-yl]benzonitrile is sourced from PubChem (CID 43542996), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).