N-[(1S)-1-(4-fluorophenyl)ethyl]-2-(5-methyl-3-nitropyrazol-1-yl)acetamide

C14H15FN4O3 — CID 100648201

IUPACN-[(1S)-1-(4-fluorophenyl)ethyl]-2-(5-methyl-3-nitropyrazol-1-yl)acetamide
SMILESCc1cc([N+](=O)[O-])nn1CC(=O)N[C@@H](C)c1ccc(F)cc1
InChIInChI=1S/C14H15FN4O3/c1-9-7-13(19(21)22)17-18(9)8-14(20)16-10(2)11-3-5-12(15)6-4-11/h3-7,10H,8H2,1-2H3,(H,16,20)/t10-/m0/s1
InChIKeyZEBFWUATEZXREP-JTQLQIEISA-N
MW306.30 g/mol
LogP2.12
Rot. Bonds5

About N-[(1S)-1-(4-fluorophenyl)ethyl]-2-(5-methyl-3-nitropyrazol-1-yl)acetamide

N-[(1S)-1-(4-fluorophenyl)ethyl]-2-(5-methyl-3-nitropyrazol-1-yl)acetamide (PubChem CID 100648201) has the molecular formula C14H15FN4O3 and a molecular weight of 306.30 g/mol. Its IUPAC name is N-[(1S)-1-(4-fluorophenyl)ethyl]-2-(5-methyl-3-nitropyrazol-1-yl)acetamide.

Molecular Properties

Compound NameN-[(1S)-1-(4-fluorophenyl)ethyl]-2-(5-methyl-3-nitropyrazol-1-yl)acetamide
PubChem CID100648201
Molecular FormulaC14H15FN4O3
Molecular Weight306.30 g/mol
Exact Mass306.11
IUPAC NameN-[(1S)-1-(4-fluorophenyl)ethyl]-2-(5-methyl-3-nitropyrazol-1-yl)acetamide
SMILESCc1cc([N+](=O)[O-])nn1CC(=O)N[C@@H](C)c1ccc(F)cc1
InChIInChI=1S/C14H15FN4O3/c1-9-7-13(19(21)22)17-18(9)8-14(20)16-10(2)11-3-5-12(15)6-4-11/h3-7,10H,8H2,1-2H3,(H,16,20)/t10-/m0/s1
InChIKeyZEBFWUATEZXREP-JTQLQIEISA-N
XLogP2.12
TPSA90.06 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.30
LogP ≤ 52.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N-[1-(1-ethyl-5-methylpyrazol-4-yl)ethyl]-2-(5-methyl-3-nitropyrazol-1-yl)acetamide
CID 19521356
4-(5-methyl-3-nitropyrazol-1-yl)-N-(1-phenylethyl)butanamide
CID 12004778
2-(3,5-dimethyl-4-nitropyrazol-1-yl)-N-[(1R)-1-(4-methylphenyl)ethyl]acetamide
CID 841675
N-(4-acetylphenyl)-2-(5-methyl-3-nitropyrazol-1-yl)acetamide
CID 19521235
(2R)-N-(2,5-difluorophenyl)-2-methyl-3-(5-methyl-3-nitropyrazol-1-yl)propanamide
CID 51390873
2-(3,5-dimethyl-4-nitropyrazol-1-yl)-N-[(1R)-1-(4-sulfamoylphenyl)ethyl]acetamide
CID 41041009
2-(4-fluorophenyl)-N-[1-(4-fluorophenyl)ethyl]acetamide
CID 4878219
N-cyclohexyl-2-(5-methyl-3-nitropyrazol-1-yl)acetamide
CID 749619
2-(3,5-dimethyl-4-nitropyrazol-1-yl)-N-[1-(3-fluoro-4-methoxyphenyl)ethyl]acetamide
CID 17429042
3-[(5-methyl-3-nitropyrazol-1-yl)methyl]-N-(1-phenylethyl)-1,2,4-oxadiazole-5-carboxamide
CID 17082886
2-(5,6-dimethylbenzimidazol-1-yl)-N-[(1S)-1-(4-fluorophenyl)ethyl]acetamide
CID 51865491
2-(4-chloro-5-methyl-3-nitropyrazol-1-yl)-N-[(1S)-1-phenylethyl]acetamide
CID 749103

Frequently Asked Questions

What is the IUPAC name of N-[(1S)-1-(4-fluorophenyl)ethyl]-2-(5-methyl-3-nitropyrazol-1-yl)acetamide?
The IUPAC name of N-[(1S)-1-(4-fluorophenyl)ethyl]-2-(5-methyl-3-nitropyrazol-1-yl)acetamide (CID 100648201) is N-[(1S)-1-(4-fluorophenyl)ethyl]-2-(5-methyl-3-nitropyrazol-1-yl)acetamide.
What is the SMILES notation for N-[(1S)-1-(4-fluorophenyl)ethyl]-2-(5-methyl-3-nitropyrazol-1-yl)acetamide?
The canonical SMILES for N-[(1S)-1-(4-fluorophenyl)ethyl]-2-(5-methyl-3-nitropyrazol-1-yl)acetamide is Cc1cc([N+](=O)[O-])nn1CC(=O)N[C@@H](C)c1ccc(F)cc1.
What is the InChIKey of N-[(1S)-1-(4-fluorophenyl)ethyl]-2-(5-methyl-3-nitropyrazol-1-yl)acetamide?
The InChIKey is ZEBFWUATEZXREP-JTQLQIEISA-N. The full InChI is InChI=1S/C14H15FN4O3/c1-9-7-13(19(21)22)17-18(9)8-14(20)16-10(2)11-3-5-12(15)6-4-11/h3-7,10H,8H2,1-2H3,(H,16,20)/t10-/m0/s1.
What are the key properties of N-[(1S)-1-(4-fluorophenyl)ethyl]-2-(5-methyl-3-nitropyrazol-1-yl)acetamide?
N-[(1S)-1-(4-fluorophenyl)ethyl]-2-(5-methyl-3-nitropyrazol-1-yl)acetamide has a molecular weight of 306.30 g/mol, XLogP of 2.12, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1S)-1-(4-fluorophenyl)ethyl]-2-(5-methyl-3-nitropyrazol-1-yl)acetamide is sourced from PubChem (CID 100648201), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).