2,2,2-trifluoro-1-[1-[(3-methyl-4-nitrophenyl)methyl]-3-(trifluoromethyl)pyrazol-4-yl]ethanone

C14H9F6N3O3 — CID 58370523

IUPAC2,2,2-trifluoro-1-[1-[(3-methyl-4-nitrophenyl)methyl]-3-(trifluoromethyl)pyrazol-4-yl]ethanone
SMILESCc1cc(Cn2cc(C(=O)C(F)(F)F)c(C(F)(F)F)n2)ccc1[N+](=O)[O-]
InChIInChI=1S/C14H9F6N3O3/c1-7-4-8(2-3-10(7)23(25)26)5-22-6-9(12(24)14(18,19)20)11(21-22)13(15,16)17/h2-4,6H,5H2,1H3
InChIKeyMBKPGXLMKRKXJD-UHFFFAOYSA-N
MW381.23 g/mol
LogP3.91
Rot. Bonds4

About 2,2,2-trifluoro-1-[1-[(3-methyl-4-nitrophenyl)methyl]-3-(trifluoromethyl)pyrazol-4-yl]ethanone

2,2,2-trifluoro-1-[1-[(3-methyl-4-nitrophenyl)methyl]-3-(trifluoromethyl)pyrazol-4-yl]ethanone (PubChem CID 58370523) has the molecular formula C14H9F6N3O3 and a molecular weight of 381.23 g/mol. Its IUPAC name is 2,2,2-trifluoro-1-[1-[(3-methyl-4-nitrophenyl)methyl]-3-(trifluoromethyl)pyrazol-4-yl]ethanone.

Molecular Properties

Compound Name2,2,2-trifluoro-1-[1-[(3-methyl-4-nitrophenyl)methyl]-3-(trifluoromethyl)pyrazol-4-yl]ethanone
PubChem CID58370523
Molecular FormulaC14H9F6N3O3
Molecular Weight381.23 g/mol
Exact Mass381.05
IUPAC Name2,2,2-trifluoro-1-[1-[(3-methyl-4-nitrophenyl)methyl]-3-(trifluoromethyl)pyrazol-4-yl]ethanone
SMILESCc1cc(Cn2cc(C(=O)C(F)(F)F)c(C(F)(F)F)n2)ccc1[N+](=O)[O-]
InChIInChI=1S/C14H9F6N3O3/c1-7-4-8(2-3-10(7)23(25)26)5-22-6-9(12(24)14(18,19)20)11(21-22)13(15,16)17/h2-4,6H,5H2,1H3
InChIKeyMBKPGXLMKRKXJD-UHFFFAOYSA-N
XLogP3.91
TPSA78.03 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.23
LogP ≤ 53.91
H-Bond Donors ≤ 50
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'}

Analyze 2,2,2-trifluoro-1-[1-[(3-methyl-4-nitrophenyl)methyl]-3-(trifluoromethyl)pyrazol-4-yl]ethanone 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-methyl-4-nitrophenyl)methyl]-4-(1,1,3,3,3-pentafluoropropyl)-3-(trifluoromethyl)pyrazole
CID 86617139
1-[(4-methoxyphenyl)methyl]-4-nitro-3-(trifluoromethyl)pyrazole
CID 118678592
1-[(4-fluorophenyl)methyl]-4-nitro-3-(trifluoromethyl)pyrazole
CID 118678553
2-[(3-methyl-4-nitrophenyl)methyl]-5-(trifluoromethyl)-1H-pyrazole-3-thione
CID 67178203
1-[(3-methyl-4-nitrophenyl)methyl]-3-(1,1,2,2,2-pentafluoroethyl)-5-(trifluoromethylsulfanyl)pyrazole
CID 86656135
ethyl 1-benzyl-3-(trifluoromethyl)pyrazole-4-carboxylate
CID 126676525
ethyl 1-[(1-methyl-2-oxo-4-pyridinyl)methyl]-3-(trifluoromethyl)pyrazole-4-carboxylate
CID 155948034
2-(3-methyl-4-nitrophenyl)acetamide
CID 90937348
1-ethyl-4-nitro-3-(trifluoromethyl)pyrazole
CID 97182144
1-[(3-methyl-4-nitrophenyl)methyl]-3-(1,1,2,2,2-pentafluoroethyl)-5-thiophen-2-yl-1,2,4-triazole
CID 87346475
1-[(4-fluorophenyl)methyl]-3-methyl-4-nitropyrazole
CID 75500187
5-[(3-methyl-4-nitrophenyl)methyl]-1-(2,2,2-trifluoroethyl)-3-(trifluoromethyl)-1,2,4-triazole
CID 87299242

Frequently Asked Questions

What is the IUPAC name of 2,2,2-trifluoro-1-[1-[(3-methyl-4-nitrophenyl)methyl]-3-(trifluoromethyl)pyrazol-4-yl]ethanone?
The IUPAC name of 2,2,2-trifluoro-1-[1-[(3-methyl-4-nitrophenyl)methyl]-3-(trifluoromethyl)pyrazol-4-yl]ethanone (CID 58370523) is 2,2,2-trifluoro-1-[1-[(3-methyl-4-nitrophenyl)methyl]-3-(trifluoromethyl)pyrazol-4-yl]ethanone.
What is the SMILES notation for 2,2,2-trifluoro-1-[1-[(3-methyl-4-nitrophenyl)methyl]-3-(trifluoromethyl)pyrazol-4-yl]ethanone?
The canonical SMILES for 2,2,2-trifluoro-1-[1-[(3-methyl-4-nitrophenyl)methyl]-3-(trifluoromethyl)pyrazol-4-yl]ethanone is Cc1cc(Cn2cc(C(=O)C(F)(F)F)c(C(F)(F)F)n2)ccc1[N+](=O)[O-].
What is the InChIKey of 2,2,2-trifluoro-1-[1-[(3-methyl-4-nitrophenyl)methyl]-3-(trifluoromethyl)pyrazol-4-yl]ethanone?
The InChIKey is MBKPGXLMKRKXJD-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H9F6N3O3/c1-7-4-8(2-3-10(7)23(25)26)5-22-6-9(12(24)14(18,19)20)11(21-22)13(15,16)17/h2-4,6H,5H2,1H3.
What are the key properties of 2,2,2-trifluoro-1-[1-[(3-methyl-4-nitrophenyl)methyl]-3-(trifluoromethyl)pyrazol-4-yl]ethanone?
2,2,2-trifluoro-1-[1-[(3-methyl-4-nitrophenyl)methyl]-3-(trifluoromethyl)pyrazol-4-yl]ethanone has a molecular weight of 381.23 g/mol, XLogP of 3.91, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2,2-trifluoro-1-[1-[(3-methyl-4-nitrophenyl)methyl]-3-(trifluoromethyl)pyrazol-4-yl]ethanone is sourced from PubChem (CID 58370523), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).