(NE)-N-[(1-butyl-3,5-dimethylpyrazol-4-yl)methylidene]hydroxylamine

C10H17N3O — CID 83290541

IUPAC(NE)-N-[(1-butyl-3,5-dimethylpyrazol-4-yl)methylidene]hydroxylamine
SMILESCCCCn1nc(C)c(/C=N/O)c1C
InChIInChI=1S/C10H17N3O/c1-4-5-6-13-9(3)10(7-11-14)8(2)12-13/h7,14H,4-6H2,1-3H3/b11-7+
InChIKeyPHKQQYXZBVDKMK-YRNVUSSQSA-N
MW195.27 g/mol
LogP2.11
Rot. Bonds4

About (NE)-N-[(1-butyl-3,5-dimethylpyrazol-4-yl)methylidene]hydroxylamine

(NE)-N-[(1-butyl-3,5-dimethylpyrazol-4-yl)methylidene]hydroxylamine (PubChem CID 83290541) has the molecular formula C10H17N3O and a molecular weight of 195.27 g/mol. Its IUPAC name is (NE)-N-[(1-butyl-3,5-dimethylpyrazol-4-yl)methylidene]hydroxylamine.

Molecular Properties

Compound Name(NE)-N-[(1-butyl-3,5-dimethylpyrazol-4-yl)methylidene]hydroxylamine
PubChem CID83290541
Molecular FormulaC10H17N3O
Molecular Weight195.27 g/mol
Exact Mass195.14
IUPAC Name(NE)-N-[(1-butyl-3,5-dimethylpyrazol-4-yl)methylidene]hydroxylamine
SMILESCCCCn1nc(C)c(/C=N/O)c1C
InChIInChI=1S/C10H17N3O/c1-4-5-6-13-9(3)10(7-11-14)8(2)12-13/h7,14H,4-6H2,1-3H3/b11-7+
InChIKeyPHKQQYXZBVDKMK-YRNVUSSQSA-N
XLogP2.11
TPSA50.41 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500195.27
LogP ≤ 52.11
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-[(1-butyl-3,5-dimethylpyrazol-4-yl)methylidene]hydroxylamine?
The IUPAC name of (NE)-N-[(1-butyl-3,5-dimethylpyrazol-4-yl)methylidene]hydroxylamine (CID 83290541) is (NE)-N-[(1-butyl-3,5-dimethylpyrazol-4-yl)methylidene]hydroxylamine.
What is the SMILES notation for (NE)-N-[(1-butyl-3,5-dimethylpyrazol-4-yl)methylidene]hydroxylamine?
The canonical SMILES for (NE)-N-[(1-butyl-3,5-dimethylpyrazol-4-yl)methylidene]hydroxylamine is CCCCn1nc(C)c(/C=N/O)c1C.
What is the InChIKey of (NE)-N-[(1-butyl-3,5-dimethylpyrazol-4-yl)methylidene]hydroxylamine?
The InChIKey is PHKQQYXZBVDKMK-YRNVUSSQSA-N. The full InChI is InChI=1S/C10H17N3O/c1-4-5-6-13-9(3)10(7-11-14)8(2)12-13/h7,14H,4-6H2,1-3H3/b11-7+.
What are the key properties of (NE)-N-[(1-butyl-3,5-dimethylpyrazol-4-yl)methylidene]hydroxylamine?
(NE)-N-[(1-butyl-3,5-dimethylpyrazol-4-yl)methylidene]hydroxylamine has a molecular weight of 195.27 g/mol, XLogP of 2.11, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (NE)-N-[(1-butyl-3,5-dimethylpyrazol-4-yl)methylidene]hydroxylamine is sourced from PubChem (CID 83290541), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).