3-[3-[(4-hydroxyphenyl)iminomethyl]-4-methylpyrazol-1-yl]propanenitrile

C14H14N4O — CID 2322109

IUPAC3-[3-[(4-hydroxyphenyl)iminomethyl]-4-methylpyrazol-1-yl]propanenitrile
SMILESCc1cn(CCC#N)nc1/C=N/c1ccc(O)cc1
InChIInChI=1S/C14H14N4O/c1-11-10-18(8-2-7-15)17-14(11)9-16-12-3-5-13(19)6-4-12/h3-6,9-10,19H,2,8H2,1H3/b16-9+
InChIKeyDOPHEXXLKAIXOV-CXUHLZMHSA-N
MW254.29 g/mol
LogP2.56
Rot. Bonds4

About 3-[3-[(4-hydroxyphenyl)iminomethyl]-4-methylpyrazol-1-yl]propanenitrile

3-[3-[(4-hydroxyphenyl)iminomethyl]-4-methylpyrazol-1-yl]propanenitrile (PubChem CID 2322109) has the molecular formula C14H14N4O and a molecular weight of 254.29 g/mol. Its IUPAC name is 3-[3-[(4-hydroxyphenyl)iminomethyl]-4-methylpyrazol-1-yl]propanenitrile.

Molecular Properties

Compound Name3-[3-[(4-hydroxyphenyl)iminomethyl]-4-methylpyrazol-1-yl]propanenitrile
PubChem CID2322109
Molecular FormulaC14H14N4O
Molecular Weight254.29 g/mol
Exact Mass254.12
IUPAC Name3-[3-[(4-hydroxyphenyl)iminomethyl]-4-methylpyrazol-1-yl]propanenitrile
SMILESCc1cn(CCC#N)nc1/C=N/c1ccc(O)cc1
InChIInChI=1S/C14H14N4O/c1-11-10-18(8-2-7-15)17-14(11)9-16-12-3-5-13(19)6-4-12/h3-6,9-10,19H,2,8H2,1H3/b16-9+
InChIKeyDOPHEXXLKAIXOV-CXUHLZMHSA-N
XLogP2.56
TPSA74.20 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.29
LogP ≤ 52.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[3-[(4-hydroxyphenyl)iminomethyl]-4-methylpyrazol-1-yl]propanenitrile?
The IUPAC name of 3-[3-[(4-hydroxyphenyl)iminomethyl]-4-methylpyrazol-1-yl]propanenitrile (CID 2322109) is 3-[3-[(4-hydroxyphenyl)iminomethyl]-4-methylpyrazol-1-yl]propanenitrile.
What is the SMILES notation for 3-[3-[(4-hydroxyphenyl)iminomethyl]-4-methylpyrazol-1-yl]propanenitrile?
The canonical SMILES for 3-[3-[(4-hydroxyphenyl)iminomethyl]-4-methylpyrazol-1-yl]propanenitrile is Cc1cn(CCC#N)nc1/C=N/c1ccc(O)cc1.
What is the InChIKey of 3-[3-[(4-hydroxyphenyl)iminomethyl]-4-methylpyrazol-1-yl]propanenitrile?
The InChIKey is DOPHEXXLKAIXOV-CXUHLZMHSA-N. The full InChI is InChI=1S/C14H14N4O/c1-11-10-18(8-2-7-15)17-14(11)9-16-12-3-5-13(19)6-4-12/h3-6,9-10,19H,2,8H2,1H3/b16-9+.
What are the key properties of 3-[3-[(4-hydroxyphenyl)iminomethyl]-4-methylpyrazol-1-yl]propanenitrile?
3-[3-[(4-hydroxyphenyl)iminomethyl]-4-methylpyrazol-1-yl]propanenitrile has a molecular weight of 254.29 g/mol, XLogP of 2.56, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-[(4-hydroxyphenyl)iminomethyl]-4-methylpyrazol-1-yl]propanenitrile is sourced from PubChem (CID 2322109), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).