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

C13H11ClN4O — CID 5337216

IUPAC3-[3-(4-chlorophenyl)-4-[(E)-hydroxyiminomethyl]pyrazol-1-yl]propanenitrile
SMILESN#CCCn1cc(/C=N/O)c(-c2ccc(Cl)cc2)n1
InChIInChI=1S/C13H11ClN4O/c14-12-4-2-10(3-5-12)13-11(8-16-19)9-18(17-13)7-1-6-15/h2-5,8-9,19H,1,7H2/b16-8+
InChIKeyVRSYZZVIYZANOY-LZYBPNLTSA-N
MW274.71 g/mol
LogP2.93
Rot. Bonds4

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

3-[3-(4-chlorophenyl)-4-[(E)-hydroxyiminomethyl]pyrazol-1-yl]propanenitrile (PubChem CID 5337216) has the molecular formula C13H11ClN4O and a molecular weight of 274.71 g/mol. Its IUPAC name is 3-[3-(4-chlorophenyl)-4-[(E)-hydroxyiminomethyl]pyrazol-1-yl]propanenitrile.

Molecular Properties

Compound Name3-[3-(4-chlorophenyl)-4-[(E)-hydroxyiminomethyl]pyrazol-1-yl]propanenitrile
PubChem CID5337216
Molecular FormulaC13H11ClN4O
Molecular Weight274.71 g/mol
Exact Mass274.06
IUPAC Name3-[3-(4-chlorophenyl)-4-[(E)-hydroxyiminomethyl]pyrazol-1-yl]propanenitrile
SMILESN#CCCn1cc(/C=N/O)c(-c2ccc(Cl)cc2)n1
InChIInChI=1S/C13H11ClN4O/c14-12-4-2-10(3-5-12)13-11(8-16-19)9-18(17-13)7-1-6-15/h2-5,8-9,19H,1,7H2/b16-8+
InChIKeyVRSYZZVIYZANOY-LZYBPNLTSA-N
XLogP2.93
TPSA74.20 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.71
LogP ≤ 52.93
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-[3-(4-chlorophenyl)-4-[(E)-hydroxyiminomethyl]pyrazol-1-yl]propanenitrile?
The IUPAC name of 3-[3-(4-chlorophenyl)-4-[(E)-hydroxyiminomethyl]pyrazol-1-yl]propanenitrile (CID 5337216) is 3-[3-(4-chlorophenyl)-4-[(E)-hydroxyiminomethyl]pyrazol-1-yl]propanenitrile.
What is the SMILES notation for 3-[3-(4-chlorophenyl)-4-[(E)-hydroxyiminomethyl]pyrazol-1-yl]propanenitrile?
The canonical SMILES for 3-[3-(4-chlorophenyl)-4-[(E)-hydroxyiminomethyl]pyrazol-1-yl]propanenitrile is N#CCCn1cc(/C=N/O)c(-c2ccc(Cl)cc2)n1.
What is the InChIKey of 3-[3-(4-chlorophenyl)-4-[(E)-hydroxyiminomethyl]pyrazol-1-yl]propanenitrile?
The InChIKey is VRSYZZVIYZANOY-LZYBPNLTSA-N. The full InChI is InChI=1S/C13H11ClN4O/c14-12-4-2-10(3-5-12)13-11(8-16-19)9-18(17-13)7-1-6-15/h2-5,8-9,19H,1,7H2/b16-8+.
What are the key properties of 3-[3-(4-chlorophenyl)-4-[(E)-hydroxyiminomethyl]pyrazol-1-yl]propanenitrile?
3-[3-(4-chlorophenyl)-4-[(E)-hydroxyiminomethyl]pyrazol-1-yl]propanenitrile has a molecular weight of 274.71 g/mol, XLogP of 2.93, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-(4-chlorophenyl)-4-[(E)-hydroxyiminomethyl]pyrazol-1-yl]propanenitrile is sourced from PubChem (CID 5337216), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).