ethyl 4-chloro-1-(2,5-difluorophenyl)pyrazole-3-carboxylate

C12H9ClF2N2O2 — CID 155291590

IUPACethyl 4-chloro-1-(2,5-difluorophenyl)pyrazole-3-carboxylate
SMILESCCOC(=O)c1nn(-c2cc(F)ccc2F)cc1Cl
InChIInChI=1S/C12H9ClF2N2O2/c1-2-19-12(18)11-8(13)6-17(16-11)10-5-7(14)3-4-9(10)15/h3-6H,2H2,1H3
InChIKeyHQOJUCJWRIYKCC-UHFFFAOYSA-N
MW286.67 g/mol
LogP2.98
Rot. Bonds3

About ethyl 4-chloro-1-(2,5-difluorophenyl)pyrazole-3-carboxylate

ethyl 4-chloro-1-(2,5-difluorophenyl)pyrazole-3-carboxylate (PubChem CID 155291590) has the molecular formula C12H9ClF2N2O2 and a molecular weight of 286.67 g/mol. Its IUPAC name is ethyl 4-chloro-1-(2,5-difluorophenyl)pyrazole-3-carboxylate.

Molecular Properties

Compound Nameethyl 4-chloro-1-(2,5-difluorophenyl)pyrazole-3-carboxylate
PubChem CID155291590
Molecular FormulaC12H9ClF2N2O2
Molecular Weight286.67 g/mol
Exact Mass286.03
IUPAC Nameethyl 4-chloro-1-(2,5-difluorophenyl)pyrazole-3-carboxylate
SMILESCCOC(=O)c1nn(-c2cc(F)ccc2F)cc1Cl
InChIInChI=1S/C12H9ClF2N2O2/c1-2-19-12(18)11-8(13)6-17(16-11)10-5-7(14)3-4-9(10)15/h3-6H,2H2,1H3
InChIKeyHQOJUCJWRIYKCC-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-(2,6-difluorophenyl)pyrazole-3-carboxylate
CID 155290443
ethyl 4-acetyl-1-(2,4-dichlorophenyl)pyrazole-3-carboxylate
CID 28811433
ethyl 5-amino-1-(2-chloro-5-fluorophenyl)imidazole-4-carboxylate
CID 107531101
ethyl 4-(2-chloro-4-fluorophenyl)-2-methyl-3,5-dioxo-1,2,4-triazine-6-carboxylate
CID 118655210
ethyl 4-chloro-1-(2,2-difluoroethyl)pyrazole-3-carboxylate
CID 122170798
ethyl 4-amino-1-[(2-chloro-4-fluorophenyl)methyl]pyrazole-3-carboxylate
CID 107344895
ethyl 1-(3,5-dichlorophenyl)-4-formylpyrazole-3-carboxylate
CID 71743488
ethyl 4-bromo-1-(3,4-difluorophenyl)pyrazole-3-carboxylate
CID 89464890
1-(4-chloro-2-fluoro-5-prop-2-ynoxyphenyl)-3-ethoxycarbonylpyrazole-4-carboxylic acid
CID 139754434
ethyl 4-bromo-1-(3-fluorophenyl)pyrazole-3-carboxylate
CID 162639246
ethyl 1-(3,5-difluorophenyl)-4-(4-fluorophenyl)pyrazole-3-carboxylate
CID 175491386
ethyl 1-benzyl-4-chloropyrazole-3-carboxylate
CID 130298994

Frequently Asked Questions

What is the IUPAC name of ethyl 4-chloro-1-(2,5-difluorophenyl)pyrazole-3-carboxylate?
The IUPAC name of ethyl 4-chloro-1-(2,5-difluorophenyl)pyrazole-3-carboxylate (CID 155291590) is ethyl 4-chloro-1-(2,5-difluorophenyl)pyrazole-3-carboxylate.
What is the SMILES notation for ethyl 4-chloro-1-(2,5-difluorophenyl)pyrazole-3-carboxylate?
The canonical SMILES for ethyl 4-chloro-1-(2,5-difluorophenyl)pyrazole-3-carboxylate is CCOC(=O)c1nn(-c2cc(F)ccc2F)cc1Cl.
What is the InChIKey of ethyl 4-chloro-1-(2,5-difluorophenyl)pyrazole-3-carboxylate?
The InChIKey is HQOJUCJWRIYKCC-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H9ClF2N2O2/c1-2-19-12(18)11-8(13)6-17(16-11)10-5-7(14)3-4-9(10)15/h3-6H,2H2,1H3.
What are the key properties of ethyl 4-chloro-1-(2,5-difluorophenyl)pyrazole-3-carboxylate?
ethyl 4-chloro-1-(2,5-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-(2,5-difluorophenyl)pyrazole-3-carboxylate is sourced from PubChem (CID 155291590), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).