3-[4-[(E)-hydroxyiminomethyl]-3-phenylpyrazol-1-yl]propanenitrile

C13H12N4O — CID 6903121

IUPAC3-[4-[(E)-hydroxyiminomethyl]-3-phenylpyrazol-1-yl]propanenitrile
SMILESN#CCCn1cc(/C=N/O)c(-c2ccccc2)n1
InChIInChI=1S/C13H12N4O/c14-7-4-8-17-10-12(9-15-18)13(16-17)11-5-2-1-3-6-11/h1-3,5-6,9-10,18H,4,8H2/b15-9+
InChIKeyOHYOOSKAUKKIGT-OQLLNIDSSA-N
MW240.27 g/mol
LogP2.27
Rot. Bonds4

About 3-[4-[(E)-hydroxyiminomethyl]-3-phenylpyrazol-1-yl]propanenitrile

3-[4-[(E)-hydroxyiminomethyl]-3-phenylpyrazol-1-yl]propanenitrile (PubChem CID 6903121) has the molecular formula C13H12N4O and a molecular weight of 240.27 g/mol. Its IUPAC name is 3-[4-[(E)-hydroxyiminomethyl]-3-phenylpyrazol-1-yl]propanenitrile.

Molecular Properties

Compound Name3-[4-[(E)-hydroxyiminomethyl]-3-phenylpyrazol-1-yl]propanenitrile
PubChem CID6903121
Molecular FormulaC13H12N4O
Molecular Weight240.27 g/mol
Exact Mass240.10
IUPAC Name3-[4-[(E)-hydroxyiminomethyl]-3-phenylpyrazol-1-yl]propanenitrile
SMILESN#CCCn1cc(/C=N/O)c(-c2ccccc2)n1
InChIInChI=1S/C13H12N4O/c14-7-4-8-17-10-12(9-15-18)13(16-17)11-5-2-1-3-6-11/h1-3,5-6,9-10,18H,4,8H2/b15-9+
InChIKeyOHYOOSKAUKKIGT-OQLLNIDSSA-N
XLogP2.27
TPSA74.20 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.27
LogP ≤ 52.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'oxime_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

Fezolamine
CID 54567
1-Methyl-3-phenyl-1H-pyrazole
CID 137946
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1-(2-phenylethyl)-1H-pyrazole
CID 11126737
3-Cyclopropyl-1-[(4-methylphenyl)methyl]pyrazole
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3-(4-methylphenyl)-1-phenyl-1H-pyrazole-4-carbaldehyde oxime
CID 6894324
[(E)-[1-(2-cyanoethyl)-3-phenylpyrazol-4-yl]methylideneamino]thiourea
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N-{[3-(2-fluorophenyl)-1-methyl-1H-pyrazol-4-yl]methyl}-N-methyl-2-(1-methyl-1H-pyrazol-4-yl)ethanamine
CID 16190778
1H-Pyrazole-4-carbonitrile, 1,3-diphenyl-
CID 700979
1-ethyl-3-methyl-4-[(3-methyl-5-phenyl-4,5-dihydro-1H-pyrazol-1-yl)methyl]-1H-pyrazole
CID 2986538
3-[4-(3-Methyl-4-phenyl-pyrazol-1-yl)-piperidin-1-ylmethyl]-benzonitrile
CID 21219176
2-Methyl-2,4,5,6-tetrahydro-1,2-diaza-benzo[e]azulene
CID 44330637

Frequently Asked Questions

What is the IUPAC name of 3-[4-[(E)-hydroxyiminomethyl]-3-phenylpyrazol-1-yl]propanenitrile?
The IUPAC name of 3-[4-[(E)-hydroxyiminomethyl]-3-phenylpyrazol-1-yl]propanenitrile (CID 6903121) is 3-[4-[(E)-hydroxyiminomethyl]-3-phenylpyrazol-1-yl]propanenitrile.
What is the SMILES notation for 3-[4-[(E)-hydroxyiminomethyl]-3-phenylpyrazol-1-yl]propanenitrile?
The canonical SMILES for 3-[4-[(E)-hydroxyiminomethyl]-3-phenylpyrazol-1-yl]propanenitrile is N#CCCn1cc(/C=N/O)c(-c2ccccc2)n1.
What is the InChIKey of 3-[4-[(E)-hydroxyiminomethyl]-3-phenylpyrazol-1-yl]propanenitrile?
The InChIKey is OHYOOSKAUKKIGT-OQLLNIDSSA-N. The full InChI is InChI=1S/C13H12N4O/c14-7-4-8-17-10-12(9-15-18)13(16-17)11-5-2-1-3-6-11/h1-3,5-6,9-10,18H,4,8H2/b15-9+.
What are the key properties of 3-[4-[(E)-hydroxyiminomethyl]-3-phenylpyrazol-1-yl]propanenitrile?
3-[4-[(E)-hydroxyiminomethyl]-3-phenylpyrazol-1-yl]propanenitrile has a molecular weight of 240.27 g/mol, XLogP of 2.27, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[(E)-hydroxyiminomethyl]-3-phenylpyrazol-1-yl]propanenitrile is sourced from PubChem (CID 6903121), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).