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

C19H16N4O — CID 5337232

IUPAC3-[4-[(E)-hydroxyiminomethyl]-3-(4-phenylphenyl)pyrazol-1-yl]propanenitrile
SMILESN#CCCn1cc(/C=N/O)c(-c2ccc(-c3ccccc3)cc2)n1
InChIInChI=1S/C19H16N4O/c20-11-4-12-23-14-18(13-21-24)19(22-23)17-9-7-16(8-10-17)15-5-2-1-3-6-15/h1-3,5-10,13-14,24H,4,12H2/b21-13+
InChIKeyCFDUAHOCHWNHJY-FYJGNVAPSA-N
MW316.36 g/mol
LogP3.94
Rot. Bonds5

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

3-[4-[(E)-hydroxyiminomethyl]-3-(4-phenylphenyl)pyrazol-1-yl]propanenitrile (PubChem CID 5337232) has the molecular formula C19H16N4O and a molecular weight of 316.36 g/mol. Its IUPAC name is 3-[4-[(E)-hydroxyiminomethyl]-3-(4-phenylphenyl)pyrazol-1-yl]propanenitrile.

Molecular Properties

Compound Name3-[4-[(E)-hydroxyiminomethyl]-3-(4-phenylphenyl)pyrazol-1-yl]propanenitrile
PubChem CID5337232
Molecular FormulaC19H16N4O
Molecular Weight316.36 g/mol
Exact Mass316.13
IUPAC Name3-[4-[(E)-hydroxyiminomethyl]-3-(4-phenylphenyl)pyrazol-1-yl]propanenitrile
SMILESN#CCCn1cc(/C=N/O)c(-c2ccc(-c3ccccc3)cc2)n1
InChIInChI=1S/C19H16N4O/c20-11-4-12-23-14-18(13-21-24)19(22-23)17-9-7-16(8-10-17)15-5-2-1-3-6-15/h1-3,5-10,13-14,24H,4,12H2/b21-13+
InChIKeyCFDUAHOCHWNHJY-FYJGNVAPSA-N
XLogP3.94
TPSA74.20 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.36
LogP ≤ 53.94
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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Frequently Asked Questions

What is the IUPAC name of 3-[4-[(E)-hydroxyiminomethyl]-3-(4-phenylphenyl)pyrazol-1-yl]propanenitrile?
The IUPAC name of 3-[4-[(E)-hydroxyiminomethyl]-3-(4-phenylphenyl)pyrazol-1-yl]propanenitrile (CID 5337232) is 3-[4-[(E)-hydroxyiminomethyl]-3-(4-phenylphenyl)pyrazol-1-yl]propanenitrile.
What is the SMILES notation for 3-[4-[(E)-hydroxyiminomethyl]-3-(4-phenylphenyl)pyrazol-1-yl]propanenitrile?
The canonical SMILES for 3-[4-[(E)-hydroxyiminomethyl]-3-(4-phenylphenyl)pyrazol-1-yl]propanenitrile is N#CCCn1cc(/C=N/O)c(-c2ccc(-c3ccccc3)cc2)n1.
What is the InChIKey of 3-[4-[(E)-hydroxyiminomethyl]-3-(4-phenylphenyl)pyrazol-1-yl]propanenitrile?
The InChIKey is CFDUAHOCHWNHJY-FYJGNVAPSA-N. The full InChI is InChI=1S/C19H16N4O/c20-11-4-12-23-14-18(13-21-24)19(22-23)17-9-7-16(8-10-17)15-5-2-1-3-6-15/h1-3,5-10,13-14,24H,4,12H2/b21-13+.
What are the key properties of 3-[4-[(E)-hydroxyiminomethyl]-3-(4-phenylphenyl)pyrazol-1-yl]propanenitrile?
3-[4-[(E)-hydroxyiminomethyl]-3-(4-phenylphenyl)pyrazol-1-yl]propanenitrile has a molecular weight of 316.36 g/mol, XLogP of 3.94, 5 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-(4-phenylphenyl)pyrazol-1-yl]propanenitrile is sourced from PubChem (CID 5337232), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).