(NE)-N-[[3,5-dimethyl-1-(3-methylphenyl)pyrazol-4-yl]methylidene]hydroxylamine

C13H15N3O — CID 25220563

IUPAC(NE)-N-[[3,5-dimethyl-1-(3-methylphenyl)pyrazol-4-yl]methylidene]hydroxylamine
SMILESCc1cccc(-n2nc(C)c(/C=N/O)c2C)c1
InChIInChI=1S/C13H15N3O/c1-9-5-4-6-12(7-9)16-11(3)13(8-14-17)10(2)15-16/h4-8,17H,1-3H3/b14-8+
InChIKeyDSJIQKWVQJXTOF-RIYZIHGNSA-N
MW229.28 g/mol
LogP2.61
Rot. Bonds2

About (NE)-N-[[3,5-dimethyl-1-(3-methylphenyl)pyrazol-4-yl]methylidene]hydroxylamine

(NE)-N-[[3,5-dimethyl-1-(3-methylphenyl)pyrazol-4-yl]methylidene]hydroxylamine (PubChem CID 25220563) has the molecular formula C13H15N3O and a molecular weight of 229.28 g/mol. Its IUPAC name is (NE)-N-[[3,5-dimethyl-1-(3-methylphenyl)pyrazol-4-yl]methylidene]hydroxylamine.

Molecular Properties

Compound Name(NE)-N-[[3,5-dimethyl-1-(3-methylphenyl)pyrazol-4-yl]methylidene]hydroxylamine
PubChem CID25220563
Molecular FormulaC13H15N3O
Molecular Weight229.28 g/mol
Exact Mass229.12
IUPAC Name(NE)-N-[[3,5-dimethyl-1-(3-methylphenyl)pyrazol-4-yl]methylidene]hydroxylamine
SMILESCc1cccc(-n2nc(C)c(/C=N/O)c2C)c1
InChIInChI=1S/C13H15N3O/c1-9-5-4-6-12(7-9)16-11(3)13(8-14-17)10(2)15-16/h4-8,17H,1-3H3/b14-8+
InChIKeyDSJIQKWVQJXTOF-RIYZIHGNSA-N
XLogP2.61
TPSA50.41 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500229.28
LogP ≤ 52.61
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-[[3,5-dimethyl-1-(3-methylphenyl)pyrazol-4-yl]methylidene]hydroxylamine?
The IUPAC name of (NE)-N-[[3,5-dimethyl-1-(3-methylphenyl)pyrazol-4-yl]methylidene]hydroxylamine (CID 25220563) is (NE)-N-[[3,5-dimethyl-1-(3-methylphenyl)pyrazol-4-yl]methylidene]hydroxylamine.
What is the SMILES notation for (NE)-N-[[3,5-dimethyl-1-(3-methylphenyl)pyrazol-4-yl]methylidene]hydroxylamine?
The canonical SMILES for (NE)-N-[[3,5-dimethyl-1-(3-methylphenyl)pyrazol-4-yl]methylidene]hydroxylamine is Cc1cccc(-n2nc(C)c(/C=N/O)c2C)c1.
What is the InChIKey of (NE)-N-[[3,5-dimethyl-1-(3-methylphenyl)pyrazol-4-yl]methylidene]hydroxylamine?
The InChIKey is DSJIQKWVQJXTOF-RIYZIHGNSA-N. The full InChI is InChI=1S/C13H15N3O/c1-9-5-4-6-12(7-9)16-11(3)13(8-14-17)10(2)15-16/h4-8,17H,1-3H3/b14-8+.
What are the key properties of (NE)-N-[[3,5-dimethyl-1-(3-methylphenyl)pyrazol-4-yl]methylidene]hydroxylamine?
(NE)-N-[[3,5-dimethyl-1-(3-methylphenyl)pyrazol-4-yl]methylidene]hydroxylamine has a molecular weight of 229.28 g/mol, XLogP of 2.61, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (NE)-N-[[3,5-dimethyl-1-(3-methylphenyl)pyrazol-4-yl]methylidene]hydroxylamine is sourced from PubChem (CID 25220563), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).