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

C18H17N3O3 — CID 6898261

IUPAC(NE)-N-[[3-(3,4-dimethoxyphenyl)-1-phenylpyrazol-4-yl]methylidene]hydroxylamine
SMILESCOc1ccc(-c2nn(-c3ccccc3)cc2/C=N/O)cc1OC
InChIInChI=1S/C18H17N3O3/c1-23-16-9-8-13(10-17(16)24-2)18-14(11-19-22)12-21(20-18)15-6-4-3-5-7-15/h3-12,22H,1-2H3/b19-11+
InChIKeyJLHPXEGAJQVERF-YBFXNURJSA-N
MW323.35 g/mol
LogP3.36
Rot. Bonds5

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

(NE)-N-[[3-(3,4-dimethoxyphenyl)-1-phenylpyrazol-4-yl]methylidene]hydroxylamine (PubChem CID 6898261) has the molecular formula C18H17N3O3 and a molecular weight of 323.35 g/mol. Its IUPAC name is (NE)-N-[[3-(3,4-dimethoxyphenyl)-1-phenylpyrazol-4-yl]methylidene]hydroxylamine.

Molecular Properties

Compound Name(NE)-N-[[3-(3,4-dimethoxyphenyl)-1-phenylpyrazol-4-yl]methylidene]hydroxylamine
PubChem CID6898261
Molecular FormulaC18H17N3O3
Molecular Weight323.35 g/mol
Exact Mass323.13
IUPAC Name(NE)-N-[[3-(3,4-dimethoxyphenyl)-1-phenylpyrazol-4-yl]methylidene]hydroxylamine
SMILESCOc1ccc(-c2nn(-c3ccccc3)cc2/C=N/O)cc1OC
InChIInChI=1S/C18H17N3O3/c1-23-16-9-8-13(10-17(16)24-2)18-14(11-19-22)12-21(20-18)15-6-4-3-5-7-15/h3-12,22H,1-2H3/b19-11+
InChIKeyJLHPXEGAJQVERF-YBFXNURJSA-N
XLogP3.36
TPSA68.87 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.35
LogP ≤ 53.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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-(3,4-dimethoxyphenyl)-1-phenylpyrazol-4-yl]methylidene]hydroxylamine?
The IUPAC name of (NE)-N-[[3-(3,4-dimethoxyphenyl)-1-phenylpyrazol-4-yl]methylidene]hydroxylamine (CID 6898261) is (NE)-N-[[3-(3,4-dimethoxyphenyl)-1-phenylpyrazol-4-yl]methylidene]hydroxylamine.
What is the SMILES notation for (NE)-N-[[3-(3,4-dimethoxyphenyl)-1-phenylpyrazol-4-yl]methylidene]hydroxylamine?
The canonical SMILES for (NE)-N-[[3-(3,4-dimethoxyphenyl)-1-phenylpyrazol-4-yl]methylidene]hydroxylamine is COc1ccc(-c2nn(-c3ccccc3)cc2/C=N/O)cc1OC.
What is the InChIKey of (NE)-N-[[3-(3,4-dimethoxyphenyl)-1-phenylpyrazol-4-yl]methylidene]hydroxylamine?
The InChIKey is JLHPXEGAJQVERF-YBFXNURJSA-N. The full InChI is InChI=1S/C18H17N3O3/c1-23-16-9-8-13(10-17(16)24-2)18-14(11-19-22)12-21(20-18)15-6-4-3-5-7-15/h3-12,22H,1-2H3/b19-11+.
What are the key properties of (NE)-N-[[3-(3,4-dimethoxyphenyl)-1-phenylpyrazol-4-yl]methylidene]hydroxylamine?
(NE)-N-[[3-(3,4-dimethoxyphenyl)-1-phenylpyrazol-4-yl]methylidene]hydroxylamine has a molecular weight of 323.35 g/mol, XLogP of 3.36, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (NE)-N-[[3-(3,4-dimethoxyphenyl)-1-phenylpyrazol-4-yl]methylidene]hydroxylamine is sourced from PubChem (CID 6898261), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).