N-[1-(1-benzyl-5-methylpyrazol-4-yl)ethylidene]hydroxylamine

C13H15N3O — CID 131135178

IUPACN-[1-(1-benzyl-5-methylpyrazol-4-yl)ethylidene]hydroxylamine
SMILESCC(=NO)c1cnn(Cc2ccccc2)c1C
InChIInChI=1S/C13H15N3O/c1-10(15-17)13-8-14-16(11(13)2)9-12-6-4-3-5-7-12/h3-8,17H,9H2,1-2H3
InChIKeyDFXUYSAOIOPAKV-UHFFFAOYSA-N
MW229.28 g/mol
LogP2.44
Rot. Bonds3

About N-[1-(1-benzyl-5-methylpyrazol-4-yl)ethylidene]hydroxylamine

N-[1-(1-benzyl-5-methylpyrazol-4-yl)ethylidene]hydroxylamine (PubChem CID 131135178) has the molecular formula C13H15N3O and a molecular weight of 229.28 g/mol. Its IUPAC name is N-[1-(1-benzyl-5-methylpyrazol-4-yl)ethylidene]hydroxylamine.

Molecular Properties

Compound NameN-[1-(1-benzyl-5-methylpyrazol-4-yl)ethylidene]hydroxylamine
PubChem CID131135178
Molecular FormulaC13H15N3O
Molecular Weight229.28 g/mol
Exact Mass229.12
IUPAC NameN-[1-(1-benzyl-5-methylpyrazol-4-yl)ethylidene]hydroxylamine
SMILESCC(=NO)c1cnn(Cc2ccccc2)c1C
InChIInChI=1S/C13H15N3O/c1-10(15-17)13-8-14-16(11(13)2)9-12-6-4-3-5-7-12/h3-8,17H,9H2,1-2H3
InChIKeyDFXUYSAOIOPAKV-UHFFFAOYSA-N
XLogP2.44
TPSA50.41 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500229.28
LogP ≤ 52.44
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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Related Compounds

1-benzyl-N-(diaminomethylidene)-5-methylpyrazole-4-carboxamide
CID 22267704
5-acetyl-1-[2-(1-benzyl-5-methylpyrazol-4-yl)-2-oxoethyl]pyridin-2-one
CID 139467369
2-[(1-benzyl-5-methylpyrazole-4-carbonyl)-methylamino]acetic acid
CID 119171995
1-benzyl-4-bromo-5-methylpyrazole
CID 15129851
N-(2-amino-2-methylpropyl)-1-benzyl-5-methylpyrazole-4-carboxamide
CID 119629878
1-benzyl-N-[2-(ethylamino)ethyl]-5-methylpyrazole-4-carboxamide
CID 119508720
1-(1-benzyl-5-fluoropyrazol-4-yl)ethanone
CID 115030502
N-(2-amino-2-ethylbutyl)-1-benzyl-5-methylpyrazole-4-carboxamide
CID 119643220
3-[(1-benzyl-5-methylpyrazole-4-carbonyl)-ethylamino]propanoic acid
CID 119191117
N-(2-amino-2-ethylbutyl)-1-benzyl-5-methylpyrazole-4-carboxamide;hydrochloride
CID 119643219
1-benzyl-5-methyl-N-(4-propylphenyl)pyrazole-4-carboxamide
CID 112827142
N-(1-aminopropan-2-yl)-1-benzyl-N,5-dimethylpyrazole-4-carboxamide;hydrochloride
CID 119584582

Frequently Asked Questions

What is the IUPAC name of N-[1-(1-benzyl-5-methylpyrazol-4-yl)ethylidene]hydroxylamine?
The IUPAC name of N-[1-(1-benzyl-5-methylpyrazol-4-yl)ethylidene]hydroxylamine (CID 131135178) is N-[1-(1-benzyl-5-methylpyrazol-4-yl)ethylidene]hydroxylamine.
What is the SMILES notation for N-[1-(1-benzyl-5-methylpyrazol-4-yl)ethylidene]hydroxylamine?
The canonical SMILES for N-[1-(1-benzyl-5-methylpyrazol-4-yl)ethylidene]hydroxylamine is CC(=NO)c1cnn(Cc2ccccc2)c1C.
What is the InChIKey of N-[1-(1-benzyl-5-methylpyrazol-4-yl)ethylidene]hydroxylamine?
The InChIKey is DFXUYSAOIOPAKV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15N3O/c1-10(15-17)13-8-14-16(11(13)2)9-12-6-4-3-5-7-12/h3-8,17H,9H2,1-2H3.
What are the key properties of N-[1-(1-benzyl-5-methylpyrazol-4-yl)ethylidene]hydroxylamine?
N-[1-(1-benzyl-5-methylpyrazol-4-yl)ethylidene]hydroxylamine has a molecular weight of 229.28 g/mol, XLogP of 2.44, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(1-benzyl-5-methylpyrazol-4-yl)ethylidene]hydroxylamine is sourced from PubChem (CID 131135178), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).