5-amino-1-benzyl-3-[(4-methylphenyl)methyl]pyrazole-4-carbonitrile

C19H18N4 — CID 100764085

IUPAC5-amino-1-benzyl-3-[(4-methylphenyl)methyl]pyrazole-4-carbonitrile
SMILESCc1ccc(Cc2nn(Cc3ccccc3)c(N)c2C#N)cc1
InChIInChI=1S/C19H18N4/c1-14-7-9-15(10-8-14)11-18-17(12-20)19(21)23(22-18)13-16-5-3-2-4-6-16/h2-10H,11,13,21H2,1H3
InChIKeyBLTOMQTXJVUOKS-UHFFFAOYSA-N
MW302.38 g/mol
LogP3.28
Rot. Bonds4

About 5-amino-1-benzyl-3-[(4-methylphenyl)methyl]pyrazole-4-carbonitrile

5-amino-1-benzyl-3-[(4-methylphenyl)methyl]pyrazole-4-carbonitrile (PubChem CID 100764085) has the molecular formula C19H18N4 and a molecular weight of 302.38 g/mol. Its IUPAC name is 5-amino-1-benzyl-3-[(4-methylphenyl)methyl]pyrazole-4-carbonitrile.

Molecular Properties

Compound Name5-amino-1-benzyl-3-[(4-methylphenyl)methyl]pyrazole-4-carbonitrile
PubChem CID100764085
Molecular FormulaC19H18N4
Molecular Weight302.38 g/mol
Exact Mass302.15
IUPAC Name5-amino-1-benzyl-3-[(4-methylphenyl)methyl]pyrazole-4-carbonitrile
SMILESCc1ccc(Cc2nn(Cc3ccccc3)c(N)c2C#N)cc1
InChIInChI=1S/C19H18N4/c1-14-7-9-15(10-8-14)11-18-17(12-20)19(21)23(22-18)13-16-5-3-2-4-6-16/h2-10H,11,13,21H2,1H3
InChIKeyBLTOMQTXJVUOKS-UHFFFAOYSA-N
XLogP3.28
TPSA67.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.38
LogP ≤ 53.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5-amino-1-benzyl-3-[(4-methylphenyl)methyl]pyrazole-4-carbonitrile?
The IUPAC name of 5-amino-1-benzyl-3-[(4-methylphenyl)methyl]pyrazole-4-carbonitrile (CID 100764085) is 5-amino-1-benzyl-3-[(4-methylphenyl)methyl]pyrazole-4-carbonitrile.
What is the SMILES notation for 5-amino-1-benzyl-3-[(4-methylphenyl)methyl]pyrazole-4-carbonitrile?
The canonical SMILES for 5-amino-1-benzyl-3-[(4-methylphenyl)methyl]pyrazole-4-carbonitrile is Cc1ccc(Cc2nn(Cc3ccccc3)c(N)c2C#N)cc1.
What is the InChIKey of 5-amino-1-benzyl-3-[(4-methylphenyl)methyl]pyrazole-4-carbonitrile?
The InChIKey is BLTOMQTXJVUOKS-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18N4/c1-14-7-9-15(10-8-14)11-18-17(12-20)19(21)23(22-18)13-16-5-3-2-4-6-16/h2-10H,11,13,21H2,1H3.
What are the key properties of 5-amino-1-benzyl-3-[(4-methylphenyl)methyl]pyrazole-4-carbonitrile?
5-amino-1-benzyl-3-[(4-methylphenyl)methyl]pyrazole-4-carbonitrile has a molecular weight of 302.38 g/mol, XLogP of 3.28, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-amino-1-benzyl-3-[(4-methylphenyl)methyl]pyrazole-4-carbonitrile is sourced from PubChem (CID 100764085), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).