N-(2-amino-2-hydroxyiminoethyl)-N-methyl-1-phenylpyrazole-4-carboxamide

C13H15N5O2 — CID 76929282

IUPACN-(2-amino-2-hydroxyiminoethyl)-N-methyl-1-phenylpyrazole-4-carboxamide
SMILESCN(CC(N)=NO)C(=O)c1cnn(-c2ccccc2)c1
InChIInChI=1S/C13H15N5O2/c1-17(9-12(14)16-20)13(19)10-7-15-18(8-10)11-5-3-2-4-6-11/h2-8,20H,9H2,1H3,(H2,14,16)
InChIKeyVVFMLTNFQLKFAA-UHFFFAOYSA-N
MW273.30 g/mol
LogP0.69
Rot. Bonds4

About N-(2-amino-2-hydroxyiminoethyl)-N-methyl-1-phenylpyrazole-4-carboxamide

N-(2-amino-2-hydroxyiminoethyl)-N-methyl-1-phenylpyrazole-4-carboxamide (PubChem CID 76929282) has the molecular formula C13H15N5O2 and a molecular weight of 273.30 g/mol. Its IUPAC name is N-(2-amino-2-hydroxyiminoethyl)-N-methyl-1-phenylpyrazole-4-carboxamide.

Molecular Properties

Compound NameN-(2-amino-2-hydroxyiminoethyl)-N-methyl-1-phenylpyrazole-4-carboxamide
PubChem CID76929282
Molecular FormulaC13H15N5O2
Molecular Weight273.30 g/mol
Exact Mass273.12
IUPAC NameN-(2-amino-2-hydroxyiminoethyl)-N-methyl-1-phenylpyrazole-4-carboxamide
SMILESCN(CC(N)=NO)C(=O)c1cnn(-c2ccccc2)c1
InChIInChI=1S/C13H15N5O2/c1-17(9-12(14)16-20)13(19)10-7-15-18(8-10)11-5-3-2-4-6-11/h2-8,20H,9H2,1H3,(H2,14,16)
InChIKeyVVFMLTNFQLKFAA-UHFFFAOYSA-N
XLogP0.69
TPSA96.74 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.30
LogP ≤ 50.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', '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

N-(2-amino-2-hydroxyiminoethyl)-N-methylbenzamide
CID 76928946
N,N-dimethyl-1-phenylpyrazole-4-carboxamide
CID 22103774
N-(3-amino-3-hydroxyiminopropyl)-1-phenylpyrazole-4-carboxamide
CID 76948217
4-[methyl-(1-phenylpyrazole-4-carbonyl)amino]butanoic acid
CID 43090429
N-(2-bromopropyl)-N-methyl-1-phenylpyrazole-4-carboxamide
CID 80664984
N-(3-amino-2,2-dimethylpropyl)-N-methyl-1-phenylpyrazole-4-carboxamide;hydrochloride
CID 119655061
N-methyl-N-[(2-methylphenyl)methyl]-1-phenylpyrazole-4-carboxamide
CID 18114053
2-[ethyl-(1-phenylpyrazole-4-carbonyl)amino]acetic acid
CID 61022217
N-(2-aminoethyl)-N-ethyl-1-phenylpyrazole-4-carboxamide
CID 61348348
ethyl 2-[ethyl-(1-phenylpyrazole-4-carbonyl)amino]acetate
CID 78901864
N,4-dimethyl-N-[(1-phenylpyrazol-4-yl)methyl]benzamide
CID 8810657
N-(2-anilino-2-oxoethyl)-N-methyl-1-(4-nitrophenyl)pyrazole-4-carboxamide
CID 55760807

Frequently Asked Questions

What is the IUPAC name of N-(2-amino-2-hydroxyiminoethyl)-N-methyl-1-phenylpyrazole-4-carboxamide?
The IUPAC name of N-(2-amino-2-hydroxyiminoethyl)-N-methyl-1-phenylpyrazole-4-carboxamide (CID 76929282) is N-(2-amino-2-hydroxyiminoethyl)-N-methyl-1-phenylpyrazole-4-carboxamide.
What is the SMILES notation for N-(2-amino-2-hydroxyiminoethyl)-N-methyl-1-phenylpyrazole-4-carboxamide?
The canonical SMILES for N-(2-amino-2-hydroxyiminoethyl)-N-methyl-1-phenylpyrazole-4-carboxamide is CN(CC(N)=NO)C(=O)c1cnn(-c2ccccc2)c1.
What is the InChIKey of N-(2-amino-2-hydroxyiminoethyl)-N-methyl-1-phenylpyrazole-4-carboxamide?
The InChIKey is VVFMLTNFQLKFAA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15N5O2/c1-17(9-12(14)16-20)13(19)10-7-15-18(8-10)11-5-3-2-4-6-11/h2-8,20H,9H2,1H3,(H2,14,16).
What are the key properties of N-(2-amino-2-hydroxyiminoethyl)-N-methyl-1-phenylpyrazole-4-carboxamide?
N-(2-amino-2-hydroxyiminoethyl)-N-methyl-1-phenylpyrazole-4-carboxamide has a molecular weight of 273.30 g/mol, XLogP of 0.69, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-amino-2-hydroxyiminoethyl)-N-methyl-1-phenylpyrazole-4-carboxamide is sourced from PubChem (CID 76929282), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).