ethyl 1-(2-chloro-3-fluorophenyl)-5-(trifluoromethyl)pyrazole-4-carboxylate

C13H9ClF4N2O2 — CID 146285378

IUPACethyl 1-(2-chloro-3-fluorophenyl)-5-(trifluoromethyl)pyrazole-4-carboxylate
SMILESCCOC(=O)c1cnn(-c2cccc(F)c2Cl)c1C(F)(F)F
InChIInChI=1S/C13H9ClF4N2O2/c1-2-22-12(21)7-6-19-20(11(7)13(16,17)18)9-5-3-4-8(15)10(9)14/h3-6H,2H2,1H3
InChIKeyFRAWPEJJZZQNDN-UHFFFAOYSA-N
MW336.67 g/mol
LogP3.86
Rot. Bonds3

About ethyl 1-(2-chloro-3-fluorophenyl)-5-(trifluoromethyl)pyrazole-4-carboxylate

ethyl 1-(2-chloro-3-fluorophenyl)-5-(trifluoromethyl)pyrazole-4-carboxylate (PubChem CID 146285378) has the molecular formula C13H9ClF4N2O2 and a molecular weight of 336.67 g/mol. Its IUPAC name is ethyl 1-(2-chloro-3-fluorophenyl)-5-(trifluoromethyl)pyrazole-4-carboxylate.

Molecular Properties

Compound Nameethyl 1-(2-chloro-3-fluorophenyl)-5-(trifluoromethyl)pyrazole-4-carboxylate
PubChem CID146285378
Molecular FormulaC13H9ClF4N2O2
Molecular Weight336.67 g/mol
Exact Mass336.03
IUPAC Nameethyl 1-(2-chloro-3-fluorophenyl)-5-(trifluoromethyl)pyrazole-4-carboxylate
SMILESCCOC(=O)c1cnn(-c2cccc(F)c2Cl)c1C(F)(F)F
InChIInChI=1S/C13H9ClF4N2O2/c1-2-22-12(21)7-6-19-20(11(7)13(16,17)18)9-5-3-4-8(15)10(9)14/h3-6H,2H2,1H3
InChIKeyFRAWPEJJZZQNDN-UHFFFAOYSA-N
XLogP3.86
TPSA44.12 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.67
LogP ≤ 53.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

ethyl 1-(5-fluoronaphthalen-1-yl)-5-(trifluoromethyl)pyrazole-4-carboxylate
CID 134610201
ethyl 1-naphthalen-1-yl-5-(trifluoromethyl)pyrazole-4-carboxylate
CID 134610378
ethyl 1-(2-methylsulfanylphenyl)-5-(trifluoromethyl)pyrazole-4-carboxylate
CID 146285518
ethyl 1-(3,5-dichloro-4-pyridinyl)-5-(trifluoromethyl)pyrazole-4-carboxylate
CID 146285471
ethyl 1-(2-chloro-3-methyl-4-pyridinyl)-5-(trifluoromethyl)pyrazole-4-carboxylate
CID 146285563
ethyl 1-(6-fluoroquinolin-7-yl)-5-(trifluoromethyl)pyrazole-4-carboxylate
CID 134610524
ethyl 5-(trifluoromethyl)-1-[4-(trifluoromethyl)phenyl]pyrazole-4-carboxylate
CID 54547036
ethyl 1-[1-(2,5-dimethylpyrrol-1-yl)isoquinolin-4-yl]-5-(trifluoromethyl)pyrazole-4-carboxylate
CID 134610435
ethyl 5-chloro-1-(3-chloro-2-fluorophenyl)pyrazole-4-carboxylate
CID 170994647
ethyl 1-[4-(3,4-dichloro-2-oxo-1-pyridinyl)phenyl]-5-(trifluoromethyl)pyrazole-4-carboxylate
CID 163255991
ethyl 1-[4-[(6-methylpyridine-2-carbonyl)amino]phenyl]-5-(trifluoromethyl)pyrazole-4-carboxylate
CID 43074523
ethyl 1-(4-formamidophenyl)-5-(trifluoromethyl)pyrazole-4-carboxylate
CID 168653430

Frequently Asked Questions

What is the IUPAC name of ethyl 1-(2-chloro-3-fluorophenyl)-5-(trifluoromethyl)pyrazole-4-carboxylate?
The IUPAC name of ethyl 1-(2-chloro-3-fluorophenyl)-5-(trifluoromethyl)pyrazole-4-carboxylate (CID 146285378) is ethyl 1-(2-chloro-3-fluorophenyl)-5-(trifluoromethyl)pyrazole-4-carboxylate.
What is the SMILES notation for ethyl 1-(2-chloro-3-fluorophenyl)-5-(trifluoromethyl)pyrazole-4-carboxylate?
The canonical SMILES for ethyl 1-(2-chloro-3-fluorophenyl)-5-(trifluoromethyl)pyrazole-4-carboxylate is CCOC(=O)c1cnn(-c2cccc(F)c2Cl)c1C(F)(F)F.
What is the InChIKey of ethyl 1-(2-chloro-3-fluorophenyl)-5-(trifluoromethyl)pyrazole-4-carboxylate?
The InChIKey is FRAWPEJJZZQNDN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H9ClF4N2O2/c1-2-22-12(21)7-6-19-20(11(7)13(16,17)18)9-5-3-4-8(15)10(9)14/h3-6H,2H2,1H3.
What are the key properties of ethyl 1-(2-chloro-3-fluorophenyl)-5-(trifluoromethyl)pyrazole-4-carboxylate?
ethyl 1-(2-chloro-3-fluorophenyl)-5-(trifluoromethyl)pyrazole-4-carboxylate has a molecular weight of 336.67 g/mol, XLogP of 3.86, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-(2-chloro-3-fluorophenyl)-5-(trifluoromethyl)pyrazole-4-carboxylate is sourced from PubChem (CID 146285378), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).