5-amino-3-[(4-methylphenyl)methoxy]-1-prop-2-enylpyrazole-4-carbonitrile

C15H16N4O — CID 100763711

IUPAC5-amino-3-[(4-methylphenyl)methoxy]-1-prop-2-enylpyrazole-4-carbonitrile
SMILESC=CCn1nc(OCc2ccc(C)cc2)c(C#N)c1N
InChIInChI=1S/C15H16N4O/c1-3-8-19-14(17)13(9-16)15(18-19)20-10-12-6-4-11(2)5-7-12/h3-7H,1,8,10,17H2,2H3
InChIKeyPLIYKHZCSUNONR-UHFFFAOYSA-N
MW268.32 g/mol
LogP2.41
Rot. Bonds5

About 5-amino-3-[(4-methylphenyl)methoxy]-1-prop-2-enylpyrazole-4-carbonitrile

5-amino-3-[(4-methylphenyl)methoxy]-1-prop-2-enylpyrazole-4-carbonitrile (PubChem CID 100763711) has the molecular formula C15H16N4O and a molecular weight of 268.32 g/mol. Its IUPAC name is 5-amino-3-[(4-methylphenyl)methoxy]-1-prop-2-enylpyrazole-4-carbonitrile.

Molecular Properties

Compound Name5-amino-3-[(4-methylphenyl)methoxy]-1-prop-2-enylpyrazole-4-carbonitrile
PubChem CID100763711
Molecular FormulaC15H16N4O
Molecular Weight268.32 g/mol
Exact Mass268.13
IUPAC Name5-amino-3-[(4-methylphenyl)methoxy]-1-prop-2-enylpyrazole-4-carbonitrile
SMILESC=CCn1nc(OCc2ccc(C)cc2)c(C#N)c1N
InChIInChI=1S/C15H16N4O/c1-3-8-19-14(17)13(9-16)15(18-19)20-10-12-6-4-11(2)5-7-12/h3-7H,1,8,10,17H2,2H3
InChIKeyPLIYKHZCSUNONR-UHFFFAOYSA-N
XLogP2.41
TPSA76.86 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.32
LogP ≤ 52.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

5-amino-1-ethyl-3-phenylmethoxypyrazole-4-carbonitrile
CID 100762021
5-amino-1-benzyl-3-phenylmethoxypyrazole-4-carbonitrile
CID 100764115
5-amino-3-[(3,4-dimethylphenyl)methoxy]-1-(2-methylpropyl)pyrazole-4-carbonitrile
CID 100763144
5-amino-1-[(4-chlorophenyl)methyl]-3-[(2,5-dimethylphenyl)methoxy]pyrazole-4-carbonitrile
CID 100764602
5-amino-3-[(4-methoxyphenyl)methoxy]-1-[(2-methylphenyl)methyl]pyrazole-4-carbonitrile
CID 100765549
5-amino-1-[(4-fluorophenyl)methyl]-3-[(4-methoxyphenyl)methoxy]pyrazole-4-carbonitrile
CID 100765180
5-amino-3-[(3-methylphenyl)methoxy]-1-(2-methylpropyl)pyrazole-4-carbonitrile
CID 100763103
5-amino-3-[(2,5-dimethylphenyl)methoxy]-1-[(4-methoxyphenyl)methyl]pyrazole-4-carbonitrile
CID 100766379
5-amino-3-[(4-fluorophenyl)methoxy]-1-propan-2-ylpyrazole-4-carbonitrile
CID 100762355
5-amino-1-[(2-fluorophenyl)methyl]-3-phenylmethoxypyrazole-4-carbonitrile
CID 100764765
5-amino-3-[(3-chlorophenyl)methoxy]-1-(2-methylpropyl)pyrazole-4-carbonitrile
CID 100763119
5-amino-1-butyl-3-[(3-methoxyphenyl)methoxy]pyrazole-4-carbonitrile
CID 100762587

Frequently Asked Questions

What is the IUPAC name of 5-amino-3-[(4-methylphenyl)methoxy]-1-prop-2-enylpyrazole-4-carbonitrile?
The IUPAC name of 5-amino-3-[(4-methylphenyl)methoxy]-1-prop-2-enylpyrazole-4-carbonitrile (CID 100763711) is 5-amino-3-[(4-methylphenyl)methoxy]-1-prop-2-enylpyrazole-4-carbonitrile.
What is the SMILES notation for 5-amino-3-[(4-methylphenyl)methoxy]-1-prop-2-enylpyrazole-4-carbonitrile?
The canonical SMILES for 5-amino-3-[(4-methylphenyl)methoxy]-1-prop-2-enylpyrazole-4-carbonitrile is C=CCn1nc(OCc2ccc(C)cc2)c(C#N)c1N.
What is the InChIKey of 5-amino-3-[(4-methylphenyl)methoxy]-1-prop-2-enylpyrazole-4-carbonitrile?
The InChIKey is PLIYKHZCSUNONR-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16N4O/c1-3-8-19-14(17)13(9-16)15(18-19)20-10-12-6-4-11(2)5-7-12/h3-7H,1,8,10,17H2,2H3.
What are the key properties of 5-amino-3-[(4-methylphenyl)methoxy]-1-prop-2-enylpyrazole-4-carbonitrile?
5-amino-3-[(4-methylphenyl)methoxy]-1-prop-2-enylpyrazole-4-carbonitrile has a molecular weight of 268.32 g/mol, XLogP of 2.41, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-amino-3-[(4-methylphenyl)methoxy]-1-prop-2-enylpyrazole-4-carbonitrile is sourced from PubChem (CID 100763711), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).