3-imino-3-[1-[(4-methoxyphenyl)methyl]pyrazol-4-yl]propanenitrile

C14H14N4O — CID 123181538

IUPAC3-imino-3-[1-[(4-methoxyphenyl)methyl]pyrazol-4-yl]propanenitrile
SMILES[H]/N=C(\CC#N)c1cnn(Cc2ccc(OC)cc2)c1
InChIInChI=1S/C14H14N4O/c1-19-13-4-2-11(3-5-13)9-18-10-12(8-17-18)14(16)6-7-15/h2-5,8,10,16H,6,9H2,1H3/b16-14+
InChIKeyBTOBEQIOUPUQPM-JQIJEIRASA-N
MW254.29 g/mol
LogP2.22
Rot. Bonds5

About 3-imino-3-[1-[(4-methoxyphenyl)methyl]pyrazol-4-yl]propanenitrile

3-imino-3-[1-[(4-methoxyphenyl)methyl]pyrazol-4-yl]propanenitrile (PubChem CID 123181538) has the molecular formula C14H14N4O and a molecular weight of 254.29 g/mol. Its IUPAC name is 3-imino-3-[1-[(4-methoxyphenyl)methyl]pyrazol-4-yl]propanenitrile.

Molecular Properties

Compound Name3-imino-3-[1-[(4-methoxyphenyl)methyl]pyrazol-4-yl]propanenitrile
PubChem CID123181538
Molecular FormulaC14H14N4O
Molecular Weight254.29 g/mol
Exact Mass254.12
IUPAC Name3-imino-3-[1-[(4-methoxyphenyl)methyl]pyrazol-4-yl]propanenitrile
SMILES[H]/N=C(\CC#N)c1cnn(Cc2ccc(OC)cc2)c1
InChIInChI=1S/C14H14N4O/c1-19-13-4-2-11(3-5-13)9-18-10-12(8-17-18)14(16)6-7-15/h2-5,8,10,16H,6,9H2,1H3/b16-14+
InChIKeyBTOBEQIOUPUQPM-JQIJEIRASA-N
XLogP2.22
TPSA74.69 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.29
LogP ≤ 52.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

1-[1-[(4-methoxyphenyl)methyl]pyrazol-4-yl]ethanone
CID 83894143
4-[1-[(4-methoxyphenyl)methyl]pyrazol-4-yl]aniline
CID 63328527
4-tert-butyl-1-[(4-methoxyphenyl)methyl]pyrazole
CID 155787800
2-[1-[(4-methoxyphenyl)methyl]triazol-4-yl]acetonitrile
CID 171338528
3-[4-(4-methoxyphenyl)pyrazol-1-yl]propanenitrile
CID 82115258
3-methoxy-6-[1-[(4-methoxyphenyl)methyl]pyrazol-4-yl]pyridazine
CID 72855762
N-[2-amino-2-(4-propan-2-ylphenyl)ethyl]-1-[(4-methoxyphenyl)methyl]pyrazole-4-carboxamide
CID 119526509
1-[(4-methoxyphenyl)methyl]-N-methyl-N-piperidin-4-ylpyrazole-4-carboxamide;hydrochloride
CID 119443218
N-(3-amino-4-methylpentyl)-1-[(4-methoxyphenyl)methyl]-N-methylpyrazole-4-carboxamide
CID 119659743
methyl 4-[[4-(cyanomethyl)pyrazol-1-yl]methyl]benzoate
CID 170886303
1-[1-[(4-methoxyphenyl)methyl]pyrazol-4-yl]cyclopropan-1-amine
CID 176804108
N-(3-amino-4-methylpentyl)-1-[(4-methoxyphenyl)methyl]-N-methylpyrazole-4-carboxamide;hydrochloride
CID 119659742

Frequently Asked Questions

What is the IUPAC name of 3-imino-3-[1-[(4-methoxyphenyl)methyl]pyrazol-4-yl]propanenitrile?
The IUPAC name of 3-imino-3-[1-[(4-methoxyphenyl)methyl]pyrazol-4-yl]propanenitrile (CID 123181538) is 3-imino-3-[1-[(4-methoxyphenyl)methyl]pyrazol-4-yl]propanenitrile.
What is the SMILES notation for 3-imino-3-[1-[(4-methoxyphenyl)methyl]pyrazol-4-yl]propanenitrile?
The canonical SMILES for 3-imino-3-[1-[(4-methoxyphenyl)methyl]pyrazol-4-yl]propanenitrile is [H]/N=C(\CC#N)c1cnn(Cc2ccc(OC)cc2)c1.
What is the InChIKey of 3-imino-3-[1-[(4-methoxyphenyl)methyl]pyrazol-4-yl]propanenitrile?
The InChIKey is BTOBEQIOUPUQPM-JQIJEIRASA-N. The full InChI is InChI=1S/C14H14N4O/c1-19-13-4-2-11(3-5-13)9-18-10-12(8-17-18)14(16)6-7-15/h2-5,8,10,16H,6,9H2,1H3/b16-14+.
What are the key properties of 3-imino-3-[1-[(4-methoxyphenyl)methyl]pyrazol-4-yl]propanenitrile?
3-imino-3-[1-[(4-methoxyphenyl)methyl]pyrazol-4-yl]propanenitrile has a molecular weight of 254.29 g/mol, XLogP of 2.22, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-imino-3-[1-[(4-methoxyphenyl)methyl]pyrazol-4-yl]propanenitrile is sourced from PubChem (CID 123181538), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).