ethyl 4-chloro-1-(2,6-difluorophenyl)pyrazole-3-carboxylate

C12H9ClF2N2O2 — CID 155290443

IUPACethyl 4-chloro-1-(2,6-difluorophenyl)pyrazole-3-carboxylate
SMILESCCOC(=O)c1nn(-c2c(F)cccc2F)cc1Cl
InChIInChI=1S/C12H9ClF2N2O2/c1-2-19-12(18)10-7(13)6-17(16-10)11-8(14)4-3-5-9(11)15/h3-6H,2H2,1H3
InChIKeyLKPXNZXMIBVIJL-UHFFFAOYSA-N
MW286.67 g/mol
LogP2.98
Rot. Bonds3

About ethyl 4-chloro-1-(2,6-difluorophenyl)pyrazole-3-carboxylate

ethyl 4-chloro-1-(2,6-difluorophenyl)pyrazole-3-carboxylate (PubChem CID 155290443) has the molecular formula C12H9ClF2N2O2 and a molecular weight of 286.67 g/mol. Its IUPAC name is ethyl 4-chloro-1-(2,6-difluorophenyl)pyrazole-3-carboxylate.

Molecular Properties

Compound Nameethyl 4-chloro-1-(2,6-difluorophenyl)pyrazole-3-carboxylate
PubChem CID155290443
Molecular FormulaC12H9ClF2N2O2
Molecular Weight286.67 g/mol
Exact Mass286.03
IUPAC Nameethyl 4-chloro-1-(2,6-difluorophenyl)pyrazole-3-carboxylate
SMILESCCOC(=O)c1nn(-c2c(F)cccc2F)cc1Cl
InChIInChI=1S/C12H9ClF2N2O2/c1-2-19-12(18)10-7(13)6-17(16-10)11-8(14)4-3-5-9(11)15/h3-6H,2H2,1H3
InChIKeyLKPXNZXMIBVIJL-UHFFFAOYSA-N
XLogP2.98
TPSA44.12 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.67
LogP ≤ 52.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

ethyl 4-chloro-1-(2,5-difluorophenyl)pyrazole-3-carboxylate
CID 155291590
ethyl 1-(2,6-difluorophenyl)pyrazole-4-carboxylate
CID 135154885
ethyl 4-chloro-1-(2,2-difluoroethyl)pyrazole-3-carboxylate
CID 122170798
ethyl 1-benzyl-4-chloropyrazole-3-carboxylate
CID 130298994
ethyl 1-(3-fluoro-2-methylphenyl)-4-oxopyridazine-3-carboxylate
CID 63952618
ethyl 7-chloro-1-(2,6-difluorophenyl)-4-oxo-1,8-naphthyridine-3-carboxylate
CID 135355077
1-(2,6-difluorophenyl)-5-ethyl-4-oxopyridazine-3-carboxylic acid
CID 63953826
ethyl 2-(2-chloro-6-fluorophenyl)-5-methyl-1,3-thiazole-4-carboxylate
CID 116526266
ethyl 4-bromo-1-(3-chlorophenyl)pyrazole-3-carboxylate
CID 162639245
ethyl 2,6-difluorobenzoate
CID 519631
ethyl 3-fluoropyridine-2-carboxylate
CID 46311381
ethyl 4-fluoro-1-methylbenzimidazole-2-carboxylate
CID 63357720

Frequently Asked Questions

What is the IUPAC name of ethyl 4-chloro-1-(2,6-difluorophenyl)pyrazole-3-carboxylate?
The IUPAC name of ethyl 4-chloro-1-(2,6-difluorophenyl)pyrazole-3-carboxylate (CID 155290443) is ethyl 4-chloro-1-(2,6-difluorophenyl)pyrazole-3-carboxylate.
What is the SMILES notation for ethyl 4-chloro-1-(2,6-difluorophenyl)pyrazole-3-carboxylate?
The canonical SMILES for ethyl 4-chloro-1-(2,6-difluorophenyl)pyrazole-3-carboxylate is CCOC(=O)c1nn(-c2c(F)cccc2F)cc1Cl.
What is the InChIKey of ethyl 4-chloro-1-(2,6-difluorophenyl)pyrazole-3-carboxylate?
The InChIKey is LKPXNZXMIBVIJL-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H9ClF2N2O2/c1-2-19-12(18)10-7(13)6-17(16-10)11-8(14)4-3-5-9(11)15/h3-6H,2H2,1H3.
What are the key properties of ethyl 4-chloro-1-(2,6-difluorophenyl)pyrazole-3-carboxylate?
ethyl 4-chloro-1-(2,6-difluorophenyl)pyrazole-3-carboxylate has a molecular weight of 286.67 g/mol, XLogP of 2.98, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-chloro-1-(2,6-difluorophenyl)pyrazole-3-carboxylate is sourced from PubChem (CID 155290443), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).