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

C17H15N3O2 — CID 6894322

IUPAC(NE)-N-[[3-(4-methoxyphenyl)-1-phenylpyrazol-4-yl]methylidene]hydroxylamine
SMILESCOc1ccc(-c2nn(-c3ccccc3)cc2/C=N/O)cc1
InChIInChI=1S/C17H15N3O2/c1-22-16-9-7-13(8-10-16)17-14(11-18-21)12-20(19-17)15-5-3-2-4-6-15/h2-12,21H,1H3/b18-11+
InChIKeyDBVZYXUZSQVZQA-WOJGMQOQSA-N
MW293.33 g/mol
LogP3.36
Rot. Bonds4

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

(NE)-N-[[3-(4-methoxyphenyl)-1-phenylpyrazol-4-yl]methylidene]hydroxylamine (PubChem CID 6894322) has the molecular formula C17H15N3O2 and a molecular weight of 293.33 g/mol. Its IUPAC name is (NE)-N-[[3-(4-methoxyphenyl)-1-phenylpyrazol-4-yl]methylidene]hydroxylamine.

Molecular Properties

Compound Name(NE)-N-[[3-(4-methoxyphenyl)-1-phenylpyrazol-4-yl]methylidene]hydroxylamine
PubChem CID6894322
Molecular FormulaC17H15N3O2
Molecular Weight293.33 g/mol
Exact Mass293.12
IUPAC Name(NE)-N-[[3-(4-methoxyphenyl)-1-phenylpyrazol-4-yl]methylidene]hydroxylamine
SMILESCOc1ccc(-c2nn(-c3ccccc3)cc2/C=N/O)cc1
InChIInChI=1S/C17H15N3O2/c1-22-16-9-7-13(8-10-16)17-14(11-18-21)12-20(19-17)15-5-3-2-4-6-15/h2-12,21H,1H3/b18-11+
InChIKeyDBVZYXUZSQVZQA-WOJGMQOQSA-N
XLogP3.36
TPSA59.64 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.33
LogP ≤ 53.36
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 (NE)-N-[[3-(4-methoxyphenyl)-1-phenylpyrazol-4-yl]methylidene]hydroxylamine?
The IUPAC name of (NE)-N-[[3-(4-methoxyphenyl)-1-phenylpyrazol-4-yl]methylidene]hydroxylamine (CID 6894322) is (NE)-N-[[3-(4-methoxyphenyl)-1-phenylpyrazol-4-yl]methylidene]hydroxylamine.
What is the SMILES notation for (NE)-N-[[3-(4-methoxyphenyl)-1-phenylpyrazol-4-yl]methylidene]hydroxylamine?
The canonical SMILES for (NE)-N-[[3-(4-methoxyphenyl)-1-phenylpyrazol-4-yl]methylidene]hydroxylamine is COc1ccc(-c2nn(-c3ccccc3)cc2/C=N/O)cc1.
What is the InChIKey of (NE)-N-[[3-(4-methoxyphenyl)-1-phenylpyrazol-4-yl]methylidene]hydroxylamine?
The InChIKey is DBVZYXUZSQVZQA-WOJGMQOQSA-N. The full InChI is InChI=1S/C17H15N3O2/c1-22-16-9-7-13(8-10-16)17-14(11-18-21)12-20(19-17)15-5-3-2-4-6-15/h2-12,21H,1H3/b18-11+.
What are the key properties of (NE)-N-[[3-(4-methoxyphenyl)-1-phenylpyrazol-4-yl]methylidene]hydroxylamine?
(NE)-N-[[3-(4-methoxyphenyl)-1-phenylpyrazol-4-yl]methylidene]hydroxylamine has a molecular weight of 293.33 g/mol, XLogP of 3.36, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (NE)-N-[[3-(4-methoxyphenyl)-1-phenylpyrazol-4-yl]methylidene]hydroxylamine is sourced from PubChem (CID 6894322), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).