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

C17H15N3O — CID 6894324

IUPAC(NE)-N-[[3-(4-methylphenyl)-1-phenylpyrazol-4-yl]methylidene]hydroxylamine
SMILESCc1ccc(-c2nn(-c3ccccc3)cc2/C=N/O)cc1
InChIInChI=1S/C17H15N3O/c1-13-7-9-14(10-8-13)17-15(11-18-21)12-20(19-17)16-5-3-2-4-6-16/h2-12,21H,1H3/b18-11+
InChIKeyPKAQMEXZOQVWHP-WOJGMQOQSA-N
MW277.33 g/mol
LogP3.66
Rot. Bonds3

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

(NE)-N-[[3-(4-methylphenyl)-1-phenylpyrazol-4-yl]methylidene]hydroxylamine (PubChem CID 6894324) has the molecular formula C17H15N3O and a molecular weight of 277.33 g/mol. Its IUPAC name is (NE)-N-[[3-(4-methylphenyl)-1-phenylpyrazol-4-yl]methylidene]hydroxylamine.

Molecular Properties

Compound Name(NE)-N-[[3-(4-methylphenyl)-1-phenylpyrazol-4-yl]methylidene]hydroxylamine
PubChem CID6894324
Molecular FormulaC17H15N3O
Molecular Weight277.33 g/mol
Exact Mass277.12
IUPAC Name(NE)-N-[[3-(4-methylphenyl)-1-phenylpyrazol-4-yl]methylidene]hydroxylamine
SMILESCc1ccc(-c2nn(-c3ccccc3)cc2/C=N/O)cc1
InChIInChI=1S/C17H15N3O/c1-13-7-9-14(10-8-13)17-15(11-18-21)12-20(19-17)16-5-3-2-4-6-16/h2-12,21H,1H3/b18-11+
InChIKeyPKAQMEXZOQVWHP-WOJGMQOQSA-N
XLogP3.66
TPSA50.41 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.33
LogP ≤ 53.66
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-methylphenyl)-1-phenylpyrazol-4-yl]methylidene]hydroxylamine?
The IUPAC name of (NE)-N-[[3-(4-methylphenyl)-1-phenylpyrazol-4-yl]methylidene]hydroxylamine (CID 6894324) is (NE)-N-[[3-(4-methylphenyl)-1-phenylpyrazol-4-yl]methylidene]hydroxylamine.
What is the SMILES notation for (NE)-N-[[3-(4-methylphenyl)-1-phenylpyrazol-4-yl]methylidene]hydroxylamine?
The canonical SMILES for (NE)-N-[[3-(4-methylphenyl)-1-phenylpyrazol-4-yl]methylidene]hydroxylamine is Cc1ccc(-c2nn(-c3ccccc3)cc2/C=N/O)cc1.
What is the InChIKey of (NE)-N-[[3-(4-methylphenyl)-1-phenylpyrazol-4-yl]methylidene]hydroxylamine?
The InChIKey is PKAQMEXZOQVWHP-WOJGMQOQSA-N. The full InChI is InChI=1S/C17H15N3O/c1-13-7-9-14(10-8-13)17-15(11-18-21)12-20(19-17)16-5-3-2-4-6-16/h2-12,21H,1H3/b18-11+.
What are the key properties of (NE)-N-[[3-(4-methylphenyl)-1-phenylpyrazol-4-yl]methylidene]hydroxylamine?
(NE)-N-[[3-(4-methylphenyl)-1-phenylpyrazol-4-yl]methylidene]hydroxylamine has a molecular weight of 277.33 g/mol, XLogP of 3.66, 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-methylphenyl)-1-phenylpyrazol-4-yl]methylidene]hydroxylamine is sourced from PubChem (CID 6894324), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).