ethyl 1-(4-chlorophenyl)-3-(trifluoromethyl)pyrazole-4-carboxylate

C13H10ClF3N2O2 — CID 688690

IUPACethyl 1-(4-chlorophenyl)-3-(trifluoromethyl)pyrazole-4-carboxylate
SMILESCCOC(=O)c1cn(-c2ccc(Cl)cc2)nc1C(F)(F)F
InChIInChI=1S/C13H10ClF3N2O2/c1-2-21-12(20)10-7-19(18-11(10)13(15,16)17)9-5-3-8(14)4-6-9/h3-7H,2H2,1H3
InChIKeyPZKIFXHTZWWOMO-UHFFFAOYSA-N
MW318.68 g/mol
LogP3.72
Rot. Bonds3

About ethyl 1-(4-chlorophenyl)-3-(trifluoromethyl)pyrazole-4-carboxylate

ethyl 1-(4-chlorophenyl)-3-(trifluoromethyl)pyrazole-4-carboxylate (PubChem CID 688690) has the molecular formula C13H10ClF3N2O2 and a molecular weight of 318.68 g/mol. Its IUPAC name is ethyl 1-(4-chlorophenyl)-3-(trifluoromethyl)pyrazole-4-carboxylate.

Molecular Properties

Compound Nameethyl 1-(4-chlorophenyl)-3-(trifluoromethyl)pyrazole-4-carboxylate
PubChem CID688690
Molecular FormulaC13H10ClF3N2O2
Molecular Weight318.68 g/mol
Exact Mass318.04
IUPAC Nameethyl 1-(4-chlorophenyl)-3-(trifluoromethyl)pyrazole-4-carboxylate
SMILESCCOC(=O)c1cn(-c2ccc(Cl)cc2)nc1C(F)(F)F
InChIInChI=1S/C13H10ClF3N2O2/c1-2-21-12(20)10-7-19(18-11(10)13(15,16)17)9-5-3-8(14)4-6-9/h3-7H,2H2,1H3
InChIKeyPZKIFXHTZWWOMO-UHFFFAOYSA-N
XLogP3.72
TPSA44.12 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.68
LogP ≤ 53.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

1-(4-chlorophenyl)-5-propyl-1H-pyrazole-4-carboxylic acid
CID 2777583
1-(2-Chlorophenyl)-3,5-Dimethyl-1h-Pyrazole-4-Carboxylic Acid Ethyl Ester
CID 656968
Pyr3
CID 56964346
ethyl 3-(4-chlorophenyl)-1-phenyl-1H-pyrazole-4-carboxylate
CID 753856
Ethyl 5-methyl-1-phenyl-1H-pyrazole-4-carboxylate
CID 96680
methyl 5-[(E)-(carbamothioylhydrazinylidene)methyl]-1-(4-chlorophenyl)pyrazole-4-carboxylate
CID 9581014
ethyl 1-(3-chlorobenzyl)-5-methyl-1H-pyrazole-4-carboxylate
CID 684584
tert-butyl 4-[1-(4-chlorophenyl)-4-(ethoxycarbonyl)-1H-pyrazol-5-yl]piperidine-1-carboxylate
CID 9550383
Ethyl 1-(4-aminophenyl)-5-(trifluoromethyl)-1H-pyrazole-4-carboxylate
CID 2808376
Ethyl 1-(4-nitrophenyl)-5-(trifluoromethyl)-1H-pyrazole-4-carboxylate
CID 2737215
Ethyl 1-[4-[1-(4-chlorophenyl)triazol-4-yl]phenyl]-5-(trifluoromethyl)pyrazole-4-carboxylate
CID 132211786
1H-Pyrazole-4-carboxamide, 1-(4-chlorophenyl)-N-methyl-5-(trifluoromethyl)-
CID 163682

Frequently Asked Questions

What is the IUPAC name of ethyl 1-(4-chlorophenyl)-3-(trifluoromethyl)pyrazole-4-carboxylate?
The IUPAC name of ethyl 1-(4-chlorophenyl)-3-(trifluoromethyl)pyrazole-4-carboxylate (CID 688690) is ethyl 1-(4-chlorophenyl)-3-(trifluoromethyl)pyrazole-4-carboxylate.
What is the SMILES notation for ethyl 1-(4-chlorophenyl)-3-(trifluoromethyl)pyrazole-4-carboxylate?
The canonical SMILES for ethyl 1-(4-chlorophenyl)-3-(trifluoromethyl)pyrazole-4-carboxylate is CCOC(=O)c1cn(-c2ccc(Cl)cc2)nc1C(F)(F)F.
What is the InChIKey of ethyl 1-(4-chlorophenyl)-3-(trifluoromethyl)pyrazole-4-carboxylate?
The InChIKey is PZKIFXHTZWWOMO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H10ClF3N2O2/c1-2-21-12(20)10-7-19(18-11(10)13(15,16)17)9-5-3-8(14)4-6-9/h3-7H,2H2,1H3.
What are the key properties of ethyl 1-(4-chlorophenyl)-3-(trifluoromethyl)pyrazole-4-carboxylate?
ethyl 1-(4-chlorophenyl)-3-(trifluoromethyl)pyrazole-4-carboxylate has a molecular weight of 318.68 g/mol, XLogP of 3.72, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-(4-chlorophenyl)-3-(trifluoromethyl)pyrazole-4-carboxylate is sourced from PubChem (CID 688690), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).