ethyl 4-[5-[(4-chlorophenyl)carbamoylamino]-3-(trifluoromethyl)pyrazol-1-yl]benzoate

C20H16ClF3N4O3 — CID 58011134

IUPACethyl 4-[5-[(4-chlorophenyl)carbamoylamino]-3-(trifluoromethyl)pyrazol-1-yl]benzoate
SMILESCCOC(=O)c1ccc(-n2nc(C(F)(F)F)cc2NC(=O)Nc2ccc(Cl)cc2)cc1
InChIInChI=1S/C20H16ClF3N4O3/c1-2-31-18(29)12-3-9-15(10-4-12)28-17(11-16(27-28)20(22,23)24)26-19(30)25-14-7-5-13(21)6-8-14/h3-11H,2H2,1H3,(H2,25,26,30)
InChIKeySHVCTPIHSQIGFI-UHFFFAOYSA-N
MW452.82 g/mol
LogP5.37
Rot. Bonds5

About ethyl 4-[5-[(4-chlorophenyl)carbamoylamino]-3-(trifluoromethyl)pyrazol-1-yl]benzoate

ethyl 4-[5-[(4-chlorophenyl)carbamoylamino]-3-(trifluoromethyl)pyrazol-1-yl]benzoate (PubChem CID 58011134) has the molecular formula C20H16ClF3N4O3 and a molecular weight of 452.82 g/mol. Its IUPAC name is ethyl 4-[5-[(4-chlorophenyl)carbamoylamino]-3-(trifluoromethyl)pyrazol-1-yl]benzoate.

Molecular Properties

Compound Nameethyl 4-[5-[(4-chlorophenyl)carbamoylamino]-3-(trifluoromethyl)pyrazol-1-yl]benzoate
PubChem CID58011134
Molecular FormulaC20H16ClF3N4O3
Molecular Weight452.82 g/mol
Exact Mass452.09
IUPAC Nameethyl 4-[5-[(4-chlorophenyl)carbamoylamino]-3-(trifluoromethyl)pyrazol-1-yl]benzoate
SMILESCCOC(=O)c1ccc(-n2nc(C(F)(F)F)cc2NC(=O)Nc2ccc(Cl)cc2)cc1
InChIInChI=1S/C20H16ClF3N4O3/c1-2-31-18(29)12-3-9-15(10-4-12)28-17(11-16(27-28)20(22,23)24)26-19(30)25-14-7-5-13(21)6-8-14/h3-11H,2H2,1H3,(H2,25,26,30)
InChIKeySHVCTPIHSQIGFI-UHFFFAOYSA-N
XLogP5.37
TPSA85.25 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500452.82
LogP ≤ 55.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze ethyl 4-[5-[(4-chlorophenyl)carbamoylamino]-3-(trifluoromethyl)pyrazol-1-yl]benzoate 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

Ethyl 4-[1-(4-chlorophenyl)-6-methyl-4-oxo-1H,4H,5H-pyrazolo[3,4-D]pyrimidin-5-YL]benzoate
CID 9551023
[2-[(3-Tert-butyl-1-phenylpyrazol-5-yl)amino]-2-oxoethyl] 4-acetamidobenzoate
CID 4802711
4-[3-(5-tert-Butyl-2-methyl-2H-pyrazol-3-yl)-ureido]-benzoic acid butyl ester
CID 9951380
2-[5-[(4-Chlorobenzoyl)amino]-3-methylpyrazol-1-yl]ethyl 4-chlorobenzoate
CID 2316223
Ethyl 4-[[2-[1-(3-fluorophenyl)-3,4-dimethyl-6-oxopyrazolo[5,4-b]pyridin-7-yl]acetyl]amino]benzoate
CID 16026381
Ethyl 4-[[2-[1-(4-ethylphenyl)-3,4-dimethyl-6-oxopyrazolo[5,4-b]pyridin-7-yl]acetyl]amino]benzoate
CID 16026307
methyl 4-[3-amino-5-(2,6-dichlorophenyl)-6-oxo-5,7-dihydro-4H-pyrazolo[3,4-b]pyridin-2-yl]benzoate
CID 168279808
methyl 4-((3-methyl-1-phenyl-1H-pyrazol-5-yl)carbamoyl)benzoate
CID 44051569
methyl 4-(3-(3,5-dimethyl-1-(4-methyl-6-oxo-1,6-dihydropyrimidin-2-yl)-1H-pyrazol-4-yl)propanamido)benzoate
CID 135885897
ethyl 4-(5-amino-3-methyl-1H-pyrazol-1-yl)benzoate
CID 45600613
ethyl 4-({[1-(2-chloro-6-fluorobenzyl)-1H-pyrazol-3-yl]carbamoyl}amino)benzoate
CID 2209358
1-[5-Tert-butyl-2-[4-[difluoro(hydroxy)methyl]phenyl]pyrazol-3-yl]-3-(4-chlorophenyl)urea
CID 18449856

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[5-[(4-chlorophenyl)carbamoylamino]-3-(trifluoromethyl)pyrazol-1-yl]benzoate?
The IUPAC name of ethyl 4-[5-[(4-chlorophenyl)carbamoylamino]-3-(trifluoromethyl)pyrazol-1-yl]benzoate (CID 58011134) is ethyl 4-[5-[(4-chlorophenyl)carbamoylamino]-3-(trifluoromethyl)pyrazol-1-yl]benzoate.
What is the SMILES notation for ethyl 4-[5-[(4-chlorophenyl)carbamoylamino]-3-(trifluoromethyl)pyrazol-1-yl]benzoate?
The canonical SMILES for ethyl 4-[5-[(4-chlorophenyl)carbamoylamino]-3-(trifluoromethyl)pyrazol-1-yl]benzoate is CCOC(=O)c1ccc(-n2nc(C(F)(F)F)cc2NC(=O)Nc2ccc(Cl)cc2)cc1.
What is the InChIKey of ethyl 4-[5-[(4-chlorophenyl)carbamoylamino]-3-(trifluoromethyl)pyrazol-1-yl]benzoate?
The InChIKey is SHVCTPIHSQIGFI-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16ClF3N4O3/c1-2-31-18(29)12-3-9-15(10-4-12)28-17(11-16(27-28)20(22,23)24)26-19(30)25-14-7-5-13(21)6-8-14/h3-11H,2H2,1H3,(H2,25,26,30).
What are the key properties of ethyl 4-[5-[(4-chlorophenyl)carbamoylamino]-3-(trifluoromethyl)pyrazol-1-yl]benzoate?
ethyl 4-[5-[(4-chlorophenyl)carbamoylamino]-3-(trifluoromethyl)pyrazol-1-yl]benzoate has a molecular weight of 452.82 g/mol, XLogP of 5.37, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[5-[(4-chlorophenyl)carbamoylamino]-3-(trifluoromethyl)pyrazol-1-yl]benzoate is sourced from PubChem (CID 58011134), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).