(NE)-N-[[3-(4-chlorophenyl)-1-phenylpyrazol-4-yl]methylidene]hydroxylamine

C16H12ClN3O — CID 5344074

IUPAC(NE)-N-[[3-(4-chlorophenyl)-1-phenylpyrazol-4-yl]methylidene]hydroxylamine
SMILESO/N=C/c1cn(-c2ccccc2)nc1-c1ccc(Cl)cc1
InChIInChI=1S/C16H12ClN3O/c17-14-8-6-12(7-9-14)16-13(10-18-21)11-20(19-16)15-4-2-1-3-5-15/h1-11,21H/b18-10+
InChIKeyOIAXIGUMTSUKII-VCHYOVAHSA-N
MW297.75 g/mol
LogP4.00
Rot. Bonds3

About (NE)-N-[[3-(4-chlorophenyl)-1-phenylpyrazol-4-yl]methylidene]hydroxylamine

(NE)-N-[[3-(4-chlorophenyl)-1-phenylpyrazol-4-yl]methylidene]hydroxylamine (PubChem CID 5344074) has the molecular formula C16H12ClN3O and a molecular weight of 297.75 g/mol. Its IUPAC name is (NE)-N-[[3-(4-chlorophenyl)-1-phenylpyrazol-4-yl]methylidene]hydroxylamine.

Molecular Properties

Compound Name(NE)-N-[[3-(4-chlorophenyl)-1-phenylpyrazol-4-yl]methylidene]hydroxylamine
PubChem CID5344074
Molecular FormulaC16H12ClN3O
Molecular Weight297.75 g/mol
Exact Mass297.07
IUPAC Name(NE)-N-[[3-(4-chlorophenyl)-1-phenylpyrazol-4-yl]methylidene]hydroxylamine
SMILESO/N=C/c1cn(-c2ccccc2)nc1-c1ccc(Cl)cc1
InChIInChI=1S/C16H12ClN3O/c17-14-8-6-12(7-9-14)16-13(10-18-21)11-20(19-16)15-4-2-1-3-5-15/h1-11,21H/b18-10+
InChIKeyOIAXIGUMTSUKII-VCHYOVAHSA-N
XLogP4.00
TPSA50.41 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.75
LogP ≤ 54.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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 (NE)-N-[[3-(4-chlorophenyl)-1-phenylpyrazol-4-yl]methylidene]hydroxylamine?
The IUPAC name of (NE)-N-[[3-(4-chlorophenyl)-1-phenylpyrazol-4-yl]methylidene]hydroxylamine (CID 5344074) is (NE)-N-[[3-(4-chlorophenyl)-1-phenylpyrazol-4-yl]methylidene]hydroxylamine.
What is the SMILES notation for (NE)-N-[[3-(4-chlorophenyl)-1-phenylpyrazol-4-yl]methylidene]hydroxylamine?
The canonical SMILES for (NE)-N-[[3-(4-chlorophenyl)-1-phenylpyrazol-4-yl]methylidene]hydroxylamine is O/N=C/c1cn(-c2ccccc2)nc1-c1ccc(Cl)cc1.
What is the InChIKey of (NE)-N-[[3-(4-chlorophenyl)-1-phenylpyrazol-4-yl]methylidene]hydroxylamine?
The InChIKey is OIAXIGUMTSUKII-VCHYOVAHSA-N. The full InChI is InChI=1S/C16H12ClN3O/c17-14-8-6-12(7-9-14)16-13(10-18-21)11-20(19-16)15-4-2-1-3-5-15/h1-11,21H/b18-10+.
What are the key properties of (NE)-N-[[3-(4-chlorophenyl)-1-phenylpyrazol-4-yl]methylidene]hydroxylamine?
(NE)-N-[[3-(4-chlorophenyl)-1-phenylpyrazol-4-yl]methylidene]hydroxylamine has a molecular weight of 297.75 g/mol, XLogP of 4.00, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (NE)-N-[[3-(4-chlorophenyl)-1-phenylpyrazol-4-yl]methylidene]hydroxylamine is sourced from PubChem (CID 5344074), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).