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

C25H23F4N3O3 — CID 126754211

IUPACethyl 1-[3-[3-[cyclopropylmethyl(methyl)carbamoyl]-2-fluorophenyl]phenyl]-5-(trifluoromethyl)pyrazole-4-carboxylate
SMILESCCOC(=O)c1cnn(-c2cccc(-c3cccc(C(=O)N(C)CC4CC4)c3F)c2)c1C(F)(F)F
InChIInChI=1S/C25H23F4N3O3/c1-3-35-24(34)20-13-30-32(22(20)25(27,28)29)17-7-4-6-16(12-17)18-8-5-9-19(21(18)26)23(33)31(2)14-15-10-11-15/h4-9,12-13,15H,3,10-11,14H2,1-2H3
InChIKeyWNNBXHVTFZNXLX-UHFFFAOYSA-N
MW489.47 g/mol
LogP5.36
Rot. Bonds7

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

ethyl 1-[3-[3-[cyclopropylmethyl(methyl)carbamoyl]-2-fluorophenyl]phenyl]-5-(trifluoromethyl)pyrazole-4-carboxylate (PubChem CID 126754211) has the molecular formula C25H23F4N3O3 and a molecular weight of 489.47 g/mol. Its IUPAC name is ethyl 1-[3-[3-[cyclopropylmethyl(methyl)carbamoyl]-2-fluorophenyl]phenyl]-5-(trifluoromethyl)pyrazole-4-carboxylate.

Molecular Properties

Compound Nameethyl 1-[3-[3-[cyclopropylmethyl(methyl)carbamoyl]-2-fluorophenyl]phenyl]-5-(trifluoromethyl)pyrazole-4-carboxylate
PubChem CID126754211
Molecular FormulaC25H23F4N3O3
Molecular Weight489.47 g/mol
Exact Mass489.17
IUPAC Nameethyl 1-[3-[3-[cyclopropylmethyl(methyl)carbamoyl]-2-fluorophenyl]phenyl]-5-(trifluoromethyl)pyrazole-4-carboxylate
SMILESCCOC(=O)c1cnn(-c2cccc(-c3cccc(C(=O)N(C)CC4CC4)c3F)c2)c1C(F)(F)F
InChIInChI=1S/C25H23F4N3O3/c1-3-35-24(34)20-13-30-32(22(20)25(27,28)29)17-7-4-6-16(12-17)18-8-5-9-19(21(18)26)23(33)31(2)14-15-10-11-15/h4-9,12-13,15H,3,10-11,14H2,1-2H3
InChIKeyWNNBXHVTFZNXLX-UHFFFAOYSA-N
XLogP5.36
TPSA64.43 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500489.47
LogP ≤ 55.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

ethyl 1-[3-[3-[cyclopropylmethyl(methyl)carbamoyl]-2-fluorophenyl]phenyl]-5-[(2R)-2-(1-methyltriazol-4-yl)cyclopropyl]pyrazole-4-carboxylate
CID 140918716
1-[3-[3-[cyclopentylmethyl(methyl)carbamoyl]-2-fluorophenyl]phenyl]-5-cyclopropylpyrazole-4-carboxylic acid
CID 126754599
ethyl 1-[3-[3-[4-[1-(cyclopropanecarbonyl)piperidin-4-yl]-2-methylanilino]-2,3-dihydro-1H-inden-4-yl]phenyl]-5-(trifluoromethyl)pyrazole-4-carboxylate
CID 130211482
5-cyclopentyl-1-[3-[3-(dimethylcarbamoyl)-2-fluorophenyl]phenyl]pyrazole-4-carboxylic acid
CID 126753983
ethyl 5-(trifluoromethyl)-1-[4-(trifluoromethyl)phenyl]pyrazole-4-carboxylate
CID 54547036
ethyl 1-[4-[methyl-[(1-phenylpyrazol-4-yl)methyl]carbamoyl]phenyl]-5-(trifluoromethyl)pyrazole-4-carboxylate
CID 55650195
ethyl 1-(4-formamidophenyl)-5-(trifluoromethyl)pyrazole-4-carboxylate
CID 168653430
ethyl 1-[3-[(1-methylpyrazole-4-carbonyl)amino]phenyl]-5-(trifluoromethyl)pyrazole-4-carboxylate
CID 34704453
ethyl 1-[6-[3-(6,6-dimethyl-4,5-dihydrocyclopenta[d]pyrazol-1-yl)phenyl]-2-pyridinyl]-5-(trifluoromethyl)pyrazole-4-carboxylate
CID 126754129
ethyl 5-[(Z)-2-amino-1-[amino(methyl)amino]pent-1-en-3-yl]-1-[3-[2-fluoro-3-(oxan-4-yloxy)phenyl]phenyl]pyrazole-4-carboxylate
CID 129025334
ethyl 1-[3-[3-(3,5-dimethylpiperidine-1-carbonyl)-2-fluorophenyl]phenyl]-5-[(1R,2R)-2-(1-methyltriazol-4-yl)cyclopropyl]pyrazole-4-carboxylate
CID 126754869
3-[3-(5-cyclopropyl-4-methoxycarbonylpyrazol-1-yl)phenyl]-2-fluorobenzoic acid
CID 126754407

Frequently Asked Questions

What is the IUPAC name of ethyl 1-[3-[3-[cyclopropylmethyl(methyl)carbamoyl]-2-fluorophenyl]phenyl]-5-(trifluoromethyl)pyrazole-4-carboxylate?
The IUPAC name of ethyl 1-[3-[3-[cyclopropylmethyl(methyl)carbamoyl]-2-fluorophenyl]phenyl]-5-(trifluoromethyl)pyrazole-4-carboxylate (CID 126754211) is ethyl 1-[3-[3-[cyclopropylmethyl(methyl)carbamoyl]-2-fluorophenyl]phenyl]-5-(trifluoromethyl)pyrazole-4-carboxylate.
What is the SMILES notation for ethyl 1-[3-[3-[cyclopropylmethyl(methyl)carbamoyl]-2-fluorophenyl]phenyl]-5-(trifluoromethyl)pyrazole-4-carboxylate?
The canonical SMILES for ethyl 1-[3-[3-[cyclopropylmethyl(methyl)carbamoyl]-2-fluorophenyl]phenyl]-5-(trifluoromethyl)pyrazole-4-carboxylate is CCOC(=O)c1cnn(-c2cccc(-c3cccc(C(=O)N(C)CC4CC4)c3F)c2)c1C(F)(F)F.
What is the InChIKey of ethyl 1-[3-[3-[cyclopropylmethyl(methyl)carbamoyl]-2-fluorophenyl]phenyl]-5-(trifluoromethyl)pyrazole-4-carboxylate?
The InChIKey is WNNBXHVTFZNXLX-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H23F4N3O3/c1-3-35-24(34)20-13-30-32(22(20)25(27,28)29)17-7-4-6-16(12-17)18-8-5-9-19(21(18)26)23(33)31(2)14-15-10-11-15/h4-9,12-13,15H,3,10-11,14H2,1-2H3.
What are the key properties of ethyl 1-[3-[3-[cyclopropylmethyl(methyl)carbamoyl]-2-fluorophenyl]phenyl]-5-(trifluoromethyl)pyrazole-4-carboxylate?
ethyl 1-[3-[3-[cyclopropylmethyl(methyl)carbamoyl]-2-fluorophenyl]phenyl]-5-(trifluoromethyl)pyrazole-4-carboxylate has a molecular weight of 489.47 g/mol, XLogP of 5.36, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-[3-[3-[cyclopropylmethyl(methyl)carbamoyl]-2-fluorophenyl]phenyl]-5-(trifluoromethyl)pyrazole-4-carboxylate is sourced from PubChem (CID 126754211), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).