(NE)-N-[[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-phenylpyrazol-4-yl]methylidene]hydroxylamine

C18H15N3O3 — CID 6905154

IUPAC(NE)-N-[[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-phenylpyrazol-4-yl]methylidene]hydroxylamine
SMILESO/N=C/c1cn(-c2ccccc2)nc1-c1ccc2c(c1)OCCO2
InChIInChI=1S/C18H15N3O3/c22-19-11-14-12-21(15-4-2-1-3-5-15)20-18(14)13-6-7-16-17(10-13)24-9-8-23-16/h1-7,10-12,22H,8-9H2/b19-11+
InChIKeyRWLCAOXVHPOAFD-YBFXNURJSA-N
MW321.34 g/mol
LogP3.12
Rot. Bonds3

About (NE)-N-[[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-phenylpyrazol-4-yl]methylidene]hydroxylamine

(NE)-N-[[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-phenylpyrazol-4-yl]methylidene]hydroxylamine (PubChem CID 6905154) has the molecular formula C18H15N3O3 and a molecular weight of 321.34 g/mol. Its IUPAC name is (NE)-N-[[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-phenylpyrazol-4-yl]methylidene]hydroxylamine.

Molecular Properties

Compound Name(NE)-N-[[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-phenylpyrazol-4-yl]methylidene]hydroxylamine
PubChem CID6905154
Molecular FormulaC18H15N3O3
Molecular Weight321.34 g/mol
Exact Mass321.11
IUPAC Name(NE)-N-[[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-phenylpyrazol-4-yl]methylidene]hydroxylamine
SMILESO/N=C/c1cn(-c2ccccc2)nc1-c1ccc2c(c1)OCCO2
InChIInChI=1S/C18H15N3O3/c22-19-11-14-12-21(15-4-2-1-3-5-15)20-18(14)13-6-7-16-17(10-13)24-9-8-23-16/h1-7,10-12,22H,8-9H2/b19-11+
InChIKeyRWLCAOXVHPOAFD-YBFXNURJSA-N
XLogP3.12
TPSA68.87 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.34
LogP ≤ 53.12
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-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-phenylpyrazol-4-yl]methylidene]hydroxylamine?
The IUPAC name of (NE)-N-[[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-phenylpyrazol-4-yl]methylidene]hydroxylamine (CID 6905154) is (NE)-N-[[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-phenylpyrazol-4-yl]methylidene]hydroxylamine.
What is the SMILES notation for (NE)-N-[[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-phenylpyrazol-4-yl]methylidene]hydroxylamine?
The canonical SMILES for (NE)-N-[[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-phenylpyrazol-4-yl]methylidene]hydroxylamine is O/N=C/c1cn(-c2ccccc2)nc1-c1ccc2c(c1)OCCO2.
What is the InChIKey of (NE)-N-[[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-phenylpyrazol-4-yl]methylidene]hydroxylamine?
The InChIKey is RWLCAOXVHPOAFD-YBFXNURJSA-N. The full InChI is InChI=1S/C18H15N3O3/c22-19-11-14-12-21(15-4-2-1-3-5-15)20-18(14)13-6-7-16-17(10-13)24-9-8-23-16/h1-7,10-12,22H,8-9H2/b19-11+.
What are the key properties of (NE)-N-[[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-phenylpyrazol-4-yl]methylidene]hydroxylamine?
(NE)-N-[[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-phenylpyrazol-4-yl]methylidene]hydroxylamine has a molecular weight of 321.34 g/mol, XLogP of 3.12, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (NE)-N-[[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-phenylpyrazol-4-yl]methylidene]hydroxylamine is sourced from PubChem (CID 6905154), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).