N-[(2S)-4-(4-fluorophenyl)-4-oxobutan-2-yl]-1,3-dimethyl-4-nitropyrazole-5-carboxamide

C16H17FN4O4 — CID 97331216

IUPACN-[(2S)-4-(4-fluorophenyl)-4-oxobutan-2-yl]-1,3-dimethyl-4-nitropyrazole-5-carboxamide
SMILESCc1nn(C)c(C(=O)N[C@@H](C)CC(=O)c2ccc(F)cc2)c1[N+](=O)[O-]
InChIInChI=1S/C16H17FN4O4/c1-9(8-13(22)11-4-6-12(17)7-5-11)18-16(23)15-14(21(24)25)10(2)19-20(15)3/h4-7,9H,8H2,1-3H3,(H,18,23)/t9-/m0/s1
InChIKeyAMGJZAQZXXCOLF-VIFPVBQESA-N
MW348.33 g/mol
LogP2.17
Rot. Bonds6

About N-[(2S)-4-(4-fluorophenyl)-4-oxobutan-2-yl]-1,3-dimethyl-4-nitropyrazole-5-carboxamide

N-[(2S)-4-(4-fluorophenyl)-4-oxobutan-2-yl]-1,3-dimethyl-4-nitropyrazole-5-carboxamide (PubChem CID 97331216) has the molecular formula C16H17FN4O4 and a molecular weight of 348.33 g/mol. Its IUPAC name is N-[(2S)-4-(4-fluorophenyl)-4-oxobutan-2-yl]-1,3-dimethyl-4-nitropyrazole-5-carboxamide.

Molecular Properties

Compound NameN-[(2S)-4-(4-fluorophenyl)-4-oxobutan-2-yl]-1,3-dimethyl-4-nitropyrazole-5-carboxamide
PubChem CID97331216
Molecular FormulaC16H17FN4O4
Molecular Weight348.33 g/mol
Exact Mass348.12
IUPAC NameN-[(2S)-4-(4-fluorophenyl)-4-oxobutan-2-yl]-1,3-dimethyl-4-nitropyrazole-5-carboxamide
SMILESCc1nn(C)c(C(=O)N[C@@H](C)CC(=O)c2ccc(F)cc2)c1[N+](=O)[O-]
InChIInChI=1S/C16H17FN4O4/c1-9(8-13(22)11-4-6-12(17)7-5-11)18-16(23)15-14(21(24)25)10(2)19-20(15)3/h4-7,9H,8H2,1-3H3,(H,18,23)/t9-/m0/s1
InChIKeyAMGJZAQZXXCOLF-VIFPVBQESA-N
XLogP2.17
TPSA107.13 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.33
LogP ≤ 52.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze N-[(2S)-4-(4-fluorophenyl)-4-oxobutan-2-yl]-1,3-dimethyl-4-nitropyrazole-5-carboxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1,3-dimethyl-N-[(2S)-1-(4-methylphenyl)sulfanylpropan-2-yl]-4-nitropyrazole-5-carboxamide
CID 129399358
N-[1-(2,6-dimethylphenoxy)propan-2-yl]-1,3-dimethyl-4-nitropyrazole-5-carboxamide
CID 122158014
N-[4-(4-fluorophenyl)-4-oxobutan-2-yl]-1-methylbenzotriazole-5-carboxamide
CID 75437762
(2S)-2-[(1,3-dimethyl-4-nitropyrazole-5-carbonyl)amino]-4-methylpentanoic acid
CID 119361152
1,3,5-trimethyl-N-[(2S)-4-oxo-4-phenylbutan-2-yl]pyrazole-4-carboxamide
CID 97065090
2-bromo-1-(1,3-dimethyl-4-nitropyrazol-5-yl)ethanone
CID 45156993
N-[(2S)-4-(4-fluorophenyl)-4-oxobutan-2-yl]-3-methyl-5-(methylamino)-1,2-thiazole-4-carboxamide
CID 124614619
N-[4-(4-fluorophenyl)-4-oxobutan-2-yl]thiadiazole-4-carboxamide
CID 75437795
3-[(4-fluorobenzoyl)amino]butanoic acid
CID 43240591
N-butyl-1,3-dimethyl-4-nitropyrazole-5-carboxamide
CID 19480862
1-(4-fluorophenyl)-3-methyl-4-nitropyrazole-5-carboxylic acid
CID 24728999
3-[(5-fluoro-3-methyl-2-nitrobenzoyl)amino]butanoic acid
CID 119221379

Frequently Asked Questions

What is the IUPAC name of N-[(2S)-4-(4-fluorophenyl)-4-oxobutan-2-yl]-1,3-dimethyl-4-nitropyrazole-5-carboxamide?
The IUPAC name of N-[(2S)-4-(4-fluorophenyl)-4-oxobutan-2-yl]-1,3-dimethyl-4-nitropyrazole-5-carboxamide (CID 97331216) is N-[(2S)-4-(4-fluorophenyl)-4-oxobutan-2-yl]-1,3-dimethyl-4-nitropyrazole-5-carboxamide.
What is the SMILES notation for N-[(2S)-4-(4-fluorophenyl)-4-oxobutan-2-yl]-1,3-dimethyl-4-nitropyrazole-5-carboxamide?
The canonical SMILES for N-[(2S)-4-(4-fluorophenyl)-4-oxobutan-2-yl]-1,3-dimethyl-4-nitropyrazole-5-carboxamide is Cc1nn(C)c(C(=O)N[C@@H](C)CC(=O)c2ccc(F)cc2)c1[N+](=O)[O-].
What is the InChIKey of N-[(2S)-4-(4-fluorophenyl)-4-oxobutan-2-yl]-1,3-dimethyl-4-nitropyrazole-5-carboxamide?
The InChIKey is AMGJZAQZXXCOLF-VIFPVBQESA-N. The full InChI is InChI=1S/C16H17FN4O4/c1-9(8-13(22)11-4-6-12(17)7-5-11)18-16(23)15-14(21(24)25)10(2)19-20(15)3/h4-7,9H,8H2,1-3H3,(H,18,23)/t9-/m0/s1.
What are the key properties of N-[(2S)-4-(4-fluorophenyl)-4-oxobutan-2-yl]-1,3-dimethyl-4-nitropyrazole-5-carboxamide?
N-[(2S)-4-(4-fluorophenyl)-4-oxobutan-2-yl]-1,3-dimethyl-4-nitropyrazole-5-carboxamide has a molecular weight of 348.33 g/mol, XLogP of 2.17, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S)-4-(4-fluorophenyl)-4-oxobutan-2-yl]-1,3-dimethyl-4-nitropyrazole-5-carboxamide is sourced from PubChem (CID 97331216), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).