5-amino-1-benzyl-3-phenylmethoxypyrazole-4-carbonitrile

C18H16N4O — CID 100764115

IUPAC5-amino-1-benzyl-3-phenylmethoxypyrazole-4-carbonitrile
SMILESN#Cc1c(OCc2ccccc2)nn(Cc2ccccc2)c1N
InChIInChI=1S/C18H16N4O/c19-11-16-17(20)22(12-14-7-3-1-4-8-14)21-18(16)23-13-15-9-5-2-6-10-15/h1-10H,12-13,20H2
InChIKeyPZHSRDGNIBYCBW-UHFFFAOYSA-N
MW304.35 g/mol
LogP2.96
Rot. Bonds5

About 5-amino-1-benzyl-3-phenylmethoxypyrazole-4-carbonitrile

5-amino-1-benzyl-3-phenylmethoxypyrazole-4-carbonitrile (PubChem CID 100764115) has the molecular formula C18H16N4O and a molecular weight of 304.35 g/mol. Its IUPAC name is 5-amino-1-benzyl-3-phenylmethoxypyrazole-4-carbonitrile.

Molecular Properties

Compound Name5-amino-1-benzyl-3-phenylmethoxypyrazole-4-carbonitrile
PubChem CID100764115
Molecular FormulaC18H16N4O
Molecular Weight304.35 g/mol
Exact Mass304.13
IUPAC Name5-amino-1-benzyl-3-phenylmethoxypyrazole-4-carbonitrile
SMILESN#Cc1c(OCc2ccccc2)nn(Cc2ccccc2)c1N
InChIInChI=1S/C18H16N4O/c19-11-16-17(20)22(12-14-7-3-1-4-8-14)21-18(16)23-13-15-9-5-2-6-10-15/h1-10H,12-13,20H2
InChIKeyPZHSRDGNIBYCBW-UHFFFAOYSA-N
XLogP2.96
TPSA76.86 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.35
LogP ≤ 52.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

5-amino-1-ethyl-3-phenylmethoxypyrazole-4-carbonitrile
CID 100762021
5-amino-1-[(2-fluorophenyl)methyl]-3-phenylmethoxypyrazole-4-carbonitrile
CID 100764765
5-amino-1-[(4-fluorophenyl)methyl]-3-[(4-methoxyphenyl)methoxy]pyrazole-4-carbonitrile
CID 100765180
5-amino-3-[(4-methoxyphenyl)methoxy]-1-[(2-methylphenyl)methyl]pyrazole-4-carbonitrile
CID 100765549
5-amino-1-[(3-fluorophenyl)methyl]-3-[(2-methylphenyl)methoxy]pyrazole-4-carbonitrile
CID 100764922
5-amino-3-[(3-chlorophenyl)methoxy]-1-(2-methylpropyl)pyrazole-4-carbonitrile
CID 100763119
5-amino-1-[(4-chlorophenyl)methyl]-3-[(2,5-dimethylphenyl)methoxy]pyrazole-4-carbonitrile
CID 100764602
5-amino-3-[(3-methylphenyl)methoxy]-1-(2-methylpropyl)pyrazole-4-carbonitrile
CID 100763103
5-amino-3-[(4-methylphenyl)methoxy]-1-prop-2-enylpyrazole-4-carbonitrile
CID 100763711
5-amino-1-benzyl-3-pyrrolidin-1-ylpyrazole-4-carbonitrile
CID 102795490
5-amino-3-[(2,5-dimethylphenyl)methoxy]-1-[(4-methoxyphenyl)methyl]pyrazole-4-carbonitrile
CID 100766379
5-amino-1-butyl-3-[(3-methoxyphenyl)methoxy]pyrazole-4-carbonitrile
CID 100762587

Frequently Asked Questions

What is the IUPAC name of 5-amino-1-benzyl-3-phenylmethoxypyrazole-4-carbonitrile?
The IUPAC name of 5-amino-1-benzyl-3-phenylmethoxypyrazole-4-carbonitrile (CID 100764115) is 5-amino-1-benzyl-3-phenylmethoxypyrazole-4-carbonitrile.
What is the SMILES notation for 5-amino-1-benzyl-3-phenylmethoxypyrazole-4-carbonitrile?
The canonical SMILES for 5-amino-1-benzyl-3-phenylmethoxypyrazole-4-carbonitrile is N#Cc1c(OCc2ccccc2)nn(Cc2ccccc2)c1N.
What is the InChIKey of 5-amino-1-benzyl-3-phenylmethoxypyrazole-4-carbonitrile?
The InChIKey is PZHSRDGNIBYCBW-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16N4O/c19-11-16-17(20)22(12-14-7-3-1-4-8-14)21-18(16)23-13-15-9-5-2-6-10-15/h1-10H,12-13,20H2.
What are the key properties of 5-amino-1-benzyl-3-phenylmethoxypyrazole-4-carbonitrile?
5-amino-1-benzyl-3-phenylmethoxypyrazole-4-carbonitrile has a molecular weight of 304.35 g/mol, XLogP of 2.96, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-amino-1-benzyl-3-phenylmethoxypyrazole-4-carbonitrile is sourced from PubChem (CID 100764115), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).