methyl 1-phenyl-5-[[2,2,2-trifluoro-1-(4-fluorophenyl)ethyl]carbamoyl]pyrazole-3-carboxylate

C20H15F4N3O3 — CID 86971030

IUPACmethyl 1-phenyl-5-[[2,2,2-trifluoro-1-(4-fluorophenyl)ethyl]carbamoyl]pyrazole-3-carboxylate
SMILESCOC(=O)c1cc(C(=O)NC(c2ccc(F)cc2)C(F)(F)F)n(-c2ccccc2)n1
InChIInChI=1S/C20H15F4N3O3/c1-30-19(29)15-11-16(27(26-15)14-5-3-2-4-6-14)18(28)25-17(20(22,23)24)12-7-9-13(21)10-8-12/h2-11,17H,1H3,(H,25,28)
InChIKeyKPVGCTVDEZHUFW-UHFFFAOYSA-N
MW421.35 g/mol
LogP3.83
Rot. Bonds5

About methyl 1-phenyl-5-[[2,2,2-trifluoro-1-(4-fluorophenyl)ethyl]carbamoyl]pyrazole-3-carboxylate

methyl 1-phenyl-5-[[2,2,2-trifluoro-1-(4-fluorophenyl)ethyl]carbamoyl]pyrazole-3-carboxylate (PubChem CID 86971030) has the molecular formula C20H15F4N3O3 and a molecular weight of 421.35 g/mol. Its IUPAC name is methyl 1-phenyl-5-[[2,2,2-trifluoro-1-(4-fluorophenyl)ethyl]carbamoyl]pyrazole-3-carboxylate.

Molecular Properties

Compound Namemethyl 1-phenyl-5-[[2,2,2-trifluoro-1-(4-fluorophenyl)ethyl]carbamoyl]pyrazole-3-carboxylate
PubChem CID86971030
Molecular FormulaC20H15F4N3O3
Molecular Weight421.35 g/mol
Exact Mass421.10
IUPAC Namemethyl 1-phenyl-5-[[2,2,2-trifluoro-1-(4-fluorophenyl)ethyl]carbamoyl]pyrazole-3-carboxylate
SMILESCOC(=O)c1cc(C(=O)NC(c2ccc(F)cc2)C(F)(F)F)n(-c2ccccc2)n1
InChIInChI=1S/C20H15F4N3O3/c1-30-19(29)15-11-16(27(26-15)14-5-3-2-4-6-14)18(28)25-17(20(22,23)24)12-7-9-13(21)10-8-12/h2-11,17H,1H3,(H,25,28)
InChIKeyKPVGCTVDEZHUFW-UHFFFAOYSA-N
XLogP3.83
TPSA73.22 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.35
LogP ≤ 53.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze methyl 1-phenyl-5-[[2,2,2-trifluoro-1-(4-fluorophenyl)ethyl]carbamoyl]pyrazole-3-carboxylate with MolForge

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Related Compounds

dimethyl 1-(4-fluorophenyl)pyrazole-3,5-dicarboxylate
CID 11140407
5-methyl-1-phenyl-N-(2,2,2-trifluoro-1-phenylethyl)pyrazole-3-carboxamide
CID 55794460
methyl 5-[[4-(4-fluorophenyl)oxan-4-yl]carbamoyl]-1-phenylpyrazole-3-carboxylate
CID 86897726
methyl 5-[[(1R)-1-[(2S)-oxolan-2-yl]ethyl]carbamoyl]-1-phenylpyrazole-3-carboxylate
CID 95142378
methyl 5-[4-(4-fluorophenyl)-1,4-diazepane-1-carbonyl]-1-phenylpyrazole-3-carboxylate
CID 86887802
methyl 5-bromo-1-(4-fluorophenyl)pyrazole-3-carboxylate
CID 178088151
methyl 6-[[(1R)-2,2,2-trifluoro-1-phenylethyl]carbamoyl]pyridine-3-carboxylate
CID 95234467
ethane;methyl 5-bromo-1-(4-fluorophenyl)pyrazole-3-carboxylate
CID 178088150
methyl 5-[[(2S)-5-oxopyrrolidin-2-yl]methylcarbamoyl]-1-phenylpyrazole-3-carboxylate
CID 95327366
4-(methoxymethyl)-2-methyl-N-[2,2,2-trifluoro-1-(4-fluorophenyl)ethyl]imidazo[1,5-a]pyrimidine-8-carboxamide
CID 131987956
N-(1,2-diphenylethyl)-3-(4-fluorophenyl)-1-(4-methoxyphenyl)pyrazole-5-carboxamide
CID 4273385
N-[2,2,2-trifluoro-1-(4-fluorophenyl)ethyl]-1H-indazole-3-carboxamide
CID 86971927

Frequently Asked Questions

What is the IUPAC name of methyl 1-phenyl-5-[[2,2,2-trifluoro-1-(4-fluorophenyl)ethyl]carbamoyl]pyrazole-3-carboxylate?
The IUPAC name of methyl 1-phenyl-5-[[2,2,2-trifluoro-1-(4-fluorophenyl)ethyl]carbamoyl]pyrazole-3-carboxylate (CID 86971030) is methyl 1-phenyl-5-[[2,2,2-trifluoro-1-(4-fluorophenyl)ethyl]carbamoyl]pyrazole-3-carboxylate.
What is the SMILES notation for methyl 1-phenyl-5-[[2,2,2-trifluoro-1-(4-fluorophenyl)ethyl]carbamoyl]pyrazole-3-carboxylate?
The canonical SMILES for methyl 1-phenyl-5-[[2,2,2-trifluoro-1-(4-fluorophenyl)ethyl]carbamoyl]pyrazole-3-carboxylate is COC(=O)c1cc(C(=O)NC(c2ccc(F)cc2)C(F)(F)F)n(-c2ccccc2)n1.
What is the InChIKey of methyl 1-phenyl-5-[[2,2,2-trifluoro-1-(4-fluorophenyl)ethyl]carbamoyl]pyrazole-3-carboxylate?
The InChIKey is KPVGCTVDEZHUFW-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H15F4N3O3/c1-30-19(29)15-11-16(27(26-15)14-5-3-2-4-6-14)18(28)25-17(20(22,23)24)12-7-9-13(21)10-8-12/h2-11,17H,1H3,(H,25,28).
What are the key properties of methyl 1-phenyl-5-[[2,2,2-trifluoro-1-(4-fluorophenyl)ethyl]carbamoyl]pyrazole-3-carboxylate?
methyl 1-phenyl-5-[[2,2,2-trifluoro-1-(4-fluorophenyl)ethyl]carbamoyl]pyrazole-3-carboxylate has a molecular weight of 421.35 g/mol, XLogP of 3.83, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-phenyl-5-[[2,2,2-trifluoro-1-(4-fluorophenyl)ethyl]carbamoyl]pyrazole-3-carboxylate is sourced from PubChem (CID 86971030), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).