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

C12H13N3O — CID 5344280

IUPAC(NE)-N-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methylidene]hydroxylamine
SMILESCc1nn(-c2ccccc2)c(C)c1/C=N/O
InChIInChI=1S/C12H13N3O/c1-9-12(8-13-16)10(2)15(14-9)11-6-4-3-5-7-11/h3-8,16H,1-2H3/b13-8+
InChIKeyRCSJQQFWHWWMMN-MDWZMJQESA-N
MW215.26 g/mol
LogP2.30
Rot. Bonds2

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

(NE)-N-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methylidene]hydroxylamine (PubChem CID 5344280) has the molecular formula C12H13N3O and a molecular weight of 215.26 g/mol. Its IUPAC name is (NE)-N-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methylidene]hydroxylamine.

Molecular Properties

Compound Name(NE)-N-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methylidene]hydroxylamine
PubChem CID5344280
Molecular FormulaC12H13N3O
Molecular Weight215.26 g/mol
Exact Mass215.11
IUPAC Name(NE)-N-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methylidene]hydroxylamine
SMILESCc1nn(-c2ccccc2)c(C)c1/C=N/O
InChIInChI=1S/C12H13N3O/c1-9-12(8-13-16)10(2)15(14-9)11-6-4-3-5-7-11/h3-8,16H,1-2H3/b13-8+
InChIKeyRCSJQQFWHWWMMN-MDWZMJQESA-N
XLogP2.30
TPSA50.41 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500215.26
LogP ≤ 52.30
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-phenylpyrazol-4-yl)methylidene]hydroxylamine?
The IUPAC name of (NE)-N-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methylidene]hydroxylamine (CID 5344280) is (NE)-N-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methylidene]hydroxylamine.
What is the SMILES notation for (NE)-N-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methylidene]hydroxylamine?
The canonical SMILES for (NE)-N-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methylidene]hydroxylamine is Cc1nn(-c2ccccc2)c(C)c1/C=N/O.
What is the InChIKey of (NE)-N-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methylidene]hydroxylamine?
The InChIKey is RCSJQQFWHWWMMN-MDWZMJQESA-N. The full InChI is InChI=1S/C12H13N3O/c1-9-12(8-13-16)10(2)15(14-9)11-6-4-3-5-7-11/h3-8,16H,1-2H3/b13-8+.
What are the key properties of (NE)-N-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methylidene]hydroxylamine?
(NE)-N-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methylidene]hydroxylamine has a molecular weight of 215.26 g/mol, XLogP of 2.30, 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-phenylpyrazol-4-yl)methylidene]hydroxylamine is sourced from PubChem (CID 5344280), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).