methyl 3-[[5-methyl-2-[3-(trifluoromethyl)phenyl]pyrazol-3-yl]carbamoyl]benzoate

C20H16F3N3O3 — CID 55758362

IUPACmethyl 3-[[5-methyl-2-[3-(trifluoromethyl)phenyl]pyrazol-3-yl]carbamoyl]benzoate
SMILESCOC(=O)c1cccc(C(=O)Nc2cc(C)nn2-c2cccc(C(F)(F)F)c2)c1
InChIInChI=1S/C20H16F3N3O3/c1-12-9-17(24-18(27)13-5-3-6-14(10-13)19(28)29-2)26(25-12)16-8-4-7-15(11-16)20(21,22)23/h3-11H,1-2H3,(H,24,27)
InChIKeyWBQZQSAPRPBUEL-UHFFFAOYSA-N
MW403.36 g/mol
LogP4.24
Rot. Bonds4

About methyl 3-[[5-methyl-2-[3-(trifluoromethyl)phenyl]pyrazol-3-yl]carbamoyl]benzoate

methyl 3-[[5-methyl-2-[3-(trifluoromethyl)phenyl]pyrazol-3-yl]carbamoyl]benzoate (PubChem CID 55758362) has the molecular formula C20H16F3N3O3 and a molecular weight of 403.36 g/mol. Its IUPAC name is methyl 3-[[5-methyl-2-[3-(trifluoromethyl)phenyl]pyrazol-3-yl]carbamoyl]benzoate.

Molecular Properties

Compound Namemethyl 3-[[5-methyl-2-[3-(trifluoromethyl)phenyl]pyrazol-3-yl]carbamoyl]benzoate
PubChem CID55758362
Molecular FormulaC20H16F3N3O3
Molecular Weight403.36 g/mol
Exact Mass403.11
IUPAC Namemethyl 3-[[5-methyl-2-[3-(trifluoromethyl)phenyl]pyrazol-3-yl]carbamoyl]benzoate
SMILESCOC(=O)c1cccc(C(=O)Nc2cc(C)nn2-c2cccc(C(F)(F)F)c2)c1
InChIInChI=1S/C20H16F3N3O3/c1-12-9-17(24-18(27)13-5-3-6-14(10-13)19(28)29-2)26(25-12)16-8-4-7-15(11-16)20(21,22)23/h3-11H,1-2H3,(H,24,27)
InChIKeyWBQZQSAPRPBUEL-UHFFFAOYSA-N
XLogP4.24
TPSA73.22 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.36
LogP ≤ 54.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze methyl 3-[[5-methyl-2-[3-(trifluoromethyl)phenyl]pyrazol-3-yl]carbamoyl]benzoate with MolForge

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Related Compounds

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CID 4802711
N-[2-(4-fluorophenyl)-5-methylpyrazol-3-yl]-4-methoxybenzamide
CID 2352192
4-(5-Anilino-3-methylpyrazol-1-yl)benzoic acid
CID 2381081
2-[5-[(4-Fluorobenzoyl)amino]-3-methylpyrazol-1-yl]ethyl 4-fluorobenzoate
CID 2320426
Ethyl 4-[[2-[1-(3-fluorophenyl)-3,4-dimethyl-6-oxopyrazolo[5,4-b]pyridin-7-yl]acetyl]amino]benzoate
CID 16026381
[2-[(3-Tert-butyl-1-phenylpyrazol-5-yl)amino]-2-oxoethyl] benzoate
CID 4803443
methyl 4-(3-amino-5-methyl-6-oxo-5,7-dihydro-4H-pyrazolo[3,4-b]pyridin-2-yl)benzoate
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US20250090540, Example I-787
CID 176510354
2-(5-Benzamido-3-methylpyrazol-1-yl)ethyl benzoate
CID 2320463
methyl p-(N-3-phenyl-2,3-diazabicyclo[3.3.0]octa-1,4-dien-4-ylcarbamoyl)benzoate
CID 43036706
methyl 4-((3-methyl-1-phenyl-1H-pyrazol-5-yl)carbamoyl)benzoate
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Frequently Asked Questions

What is the IUPAC name of methyl 3-[[5-methyl-2-[3-(trifluoromethyl)phenyl]pyrazol-3-yl]carbamoyl]benzoate?
The IUPAC name of methyl 3-[[5-methyl-2-[3-(trifluoromethyl)phenyl]pyrazol-3-yl]carbamoyl]benzoate (CID 55758362) is methyl 3-[[5-methyl-2-[3-(trifluoromethyl)phenyl]pyrazol-3-yl]carbamoyl]benzoate.
What is the SMILES notation for methyl 3-[[5-methyl-2-[3-(trifluoromethyl)phenyl]pyrazol-3-yl]carbamoyl]benzoate?
The canonical SMILES for methyl 3-[[5-methyl-2-[3-(trifluoromethyl)phenyl]pyrazol-3-yl]carbamoyl]benzoate is COC(=O)c1cccc(C(=O)Nc2cc(C)nn2-c2cccc(C(F)(F)F)c2)c1.
What is the InChIKey of methyl 3-[[5-methyl-2-[3-(trifluoromethyl)phenyl]pyrazol-3-yl]carbamoyl]benzoate?
The InChIKey is WBQZQSAPRPBUEL-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16F3N3O3/c1-12-9-17(24-18(27)13-5-3-6-14(10-13)19(28)29-2)26(25-12)16-8-4-7-15(11-16)20(21,22)23/h3-11H,1-2H3,(H,24,27).
What are the key properties of methyl 3-[[5-methyl-2-[3-(trifluoromethyl)phenyl]pyrazol-3-yl]carbamoyl]benzoate?
methyl 3-[[5-methyl-2-[3-(trifluoromethyl)phenyl]pyrazol-3-yl]carbamoyl]benzoate has a molecular weight of 403.36 g/mol, XLogP of 4.24, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[[5-methyl-2-[3-(trifluoromethyl)phenyl]pyrazol-3-yl]carbamoyl]benzoate is sourced from PubChem (CID 55758362), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).