ethyl 1-(2-chlorophenyl)-3-(trifluoromethyl)pyrazole-5-carboxylate

C13H10ClF3N2O2 — CID 59240163

IUPACethyl 1-(2-chlorophenyl)-3-(trifluoromethyl)pyrazole-5-carboxylate
SMILESCCOC(=O)c1cc(C(F)(F)F)nn1-c1ccccc1Cl
InChIInChI=1S/C13H10ClF3N2O2/c1-2-21-12(20)10-7-11(13(15,16)17)18-19(10)9-6-4-3-5-8(9)14/h3-7H,2H2,1H3
InChIKeyNSEOGVJCSRCOJY-UHFFFAOYSA-N
MW318.68 g/mol
LogP3.72
Rot. Bonds3

About ethyl 1-(2-chlorophenyl)-3-(trifluoromethyl)pyrazole-5-carboxylate

ethyl 1-(2-chlorophenyl)-3-(trifluoromethyl)pyrazole-5-carboxylate (PubChem CID 59240163) has the molecular formula C13H10ClF3N2O2 and a molecular weight of 318.68 g/mol. Its IUPAC name is ethyl 1-(2-chlorophenyl)-3-(trifluoromethyl)pyrazole-5-carboxylate.

Molecular Properties

Compound Nameethyl 1-(2-chlorophenyl)-3-(trifluoromethyl)pyrazole-5-carboxylate
PubChem CID59240163
Molecular FormulaC13H10ClF3N2O2
Molecular Weight318.68 g/mol
Exact Mass318.04
IUPAC Nameethyl 1-(2-chlorophenyl)-3-(trifluoromethyl)pyrazole-5-carboxylate
SMILESCCOC(=O)c1cc(C(F)(F)F)nn1-c1ccccc1Cl
InChIInChI=1S/C13H10ClF3N2O2/c1-2-21-12(20)10-7-11(13(15,16)17)18-19(10)9-6-4-3-5-8(9)14/h3-7H,2H2,1H3
InChIKeyNSEOGVJCSRCOJY-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

ethyl 1-[1-(2-chlorophenyl)-3-(trifluoromethyl)pyrazole-5-carbonyl]piperidine-2-carboxylate
CID 59240234
benzyl (2S)-2-[[1-(2-chlorophenyl)-3-(trifluoromethyl)pyrazole-5-carbonyl]amino]propanoate
CID 59240254
2-[1-(2-chlorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]oxyacetamide
CID 57470290
N-[4-chloro-2-(hydrazinecarbonyl)-6-methylphenyl]-1-(2-chlorophenyl)-3-(trifluoromethyl)pyrazole-5-carboxamide
CID 66854239
1-(2-chlorophenyl)-N-[(1,5-dimethylpyrazol-3-yl)methyl]-3-(trifluoromethyl)pyrazole-5-carboxamide
CID 67338684
1-(2-chlorophenyl)-5-[(Z)-1-methoxybut-1-en-3-ynyl]-3-(trifluoromethyl)pyrazole
CID 162553856
1-(2-chlorophenyl)-N-methyl-N-[(3-methyl-1,2-oxazol-5-yl)methyl]-3-(trifluoromethyl)pyrazole-5-carboxamide
CID 59240034
1-(2-chlorophenyl)-N-methyl-N-[(5-methyl-1H-pyrazol-3-yl)methyl]-3-(trifluoromethyl)pyrazole-5-carboxamide
CID 59240215
N-(4-bromophenyl)-1-(2-chlorophenyl)-3-(trifluoromethyl)pyrazole-5-carboxamide
CID 59240027
[1-(2-chlorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]-(4-methyl-1,4-diazepan-1-yl)methanone
CID 57458673
1-(2-chlorophenyl)-N-[2-chloro-6-(propan-2-yloxycarbamoyl)phenyl]-3-(trifluoromethyl)pyrazole-5-carboxamide
CID 90730308
2-propylsulfanylethyl 4-[1-(2-chlorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]benzoate
CID 68656079

Frequently Asked Questions

What is the IUPAC name of ethyl 1-(2-chlorophenyl)-3-(trifluoromethyl)pyrazole-5-carboxylate?
The IUPAC name of ethyl 1-(2-chlorophenyl)-3-(trifluoromethyl)pyrazole-5-carboxylate (CID 59240163) is ethyl 1-(2-chlorophenyl)-3-(trifluoromethyl)pyrazole-5-carboxylate.
What is the SMILES notation for ethyl 1-(2-chlorophenyl)-3-(trifluoromethyl)pyrazole-5-carboxylate?
The canonical SMILES for ethyl 1-(2-chlorophenyl)-3-(trifluoromethyl)pyrazole-5-carboxylate is CCOC(=O)c1cc(C(F)(F)F)nn1-c1ccccc1Cl.
What is the InChIKey of ethyl 1-(2-chlorophenyl)-3-(trifluoromethyl)pyrazole-5-carboxylate?
The InChIKey is NSEOGVJCSRCOJY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H10ClF3N2O2/c1-2-21-12(20)10-7-11(13(15,16)17)18-19(10)9-6-4-3-5-8(9)14/h3-7H,2H2,1H3.
What are the key properties of ethyl 1-(2-chlorophenyl)-3-(trifluoromethyl)pyrazole-5-carboxylate?
ethyl 1-(2-chlorophenyl)-3-(trifluoromethyl)pyrazole-5-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-(2-chlorophenyl)-3-(trifluoromethyl)pyrazole-5-carboxylate is sourced from PubChem (CID 59240163), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).