ethyl 5-(3,4-difluorophenyl)-1-methylpyrazole-3-carboxylate

C13H12F2N2O2 — CID 42878867

IUPACethyl 5-(3,4-difluorophenyl)-1-methylpyrazole-3-carboxylate
SMILESCCOC(=O)c1cc(-c2ccc(F)c(F)c2)n(C)n1
InChIInChI=1S/C13H12F2N2O2/c1-3-19-13(18)11-7-12(17(2)16-11)8-4-5-9(14)10(15)6-8/h4-7H,3H2,1-2H3
InChIKeyRLMVXLXWCANZJW-UHFFFAOYSA-N
MW266.25 g/mol
LogP2.54
Rot. Bonds3

About ethyl 5-(3,4-difluorophenyl)-1-methylpyrazole-3-carboxylate

ethyl 5-(3,4-difluorophenyl)-1-methylpyrazole-3-carboxylate (PubChem CID 42878867) has the molecular formula C13H12F2N2O2 and a molecular weight of 266.25 g/mol. Its IUPAC name is ethyl 5-(3,4-difluorophenyl)-1-methylpyrazole-3-carboxylate.

Molecular Properties

Compound Nameethyl 5-(3,4-difluorophenyl)-1-methylpyrazole-3-carboxylate
PubChem CID42878867
Molecular FormulaC13H12F2N2O2
Molecular Weight266.25 g/mol
Exact Mass266.09
IUPAC Nameethyl 5-(3,4-difluorophenyl)-1-methylpyrazole-3-carboxylate
SMILESCCOC(=O)c1cc(-c2ccc(F)c(F)c2)n(C)n1
InChIInChI=1S/C13H12F2N2O2/c1-3-19-13(18)11-7-12(17(2)16-11)8-4-5-9(14)10(15)6-8/h4-7H,3H2,1-2H3
InChIKeyRLMVXLXWCANZJW-UHFFFAOYSA-N
XLogP2.54
TPSA44.12 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.25
LogP ≤ 52.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze ethyl 5-(3,4-difluorophenyl)-1-methylpyrazole-3-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

ethyl 5-(3,4-dichlorophenyl)-1-methylpyrazole-3-carboxylate
CID 67452186
5-(3,4-difluorophenyl)-1-methylpyrazole-3-carboxylic acid
CID 71292511
ethyl 5-(3,5-dichlorophenyl)-1-methylpyrazole-3-carboxylate
CID 75176283
ethyl 5-(3-bromophenyl)-1-methylpyrazole-3-carboxylate
CID 57428257
ethyl 7-(3,4-difluorophenyl)-2-phenylpyrazolo[1,5-a]pyrimidine-5-carboxylate
CID 164946423
ethyl 5-fluoro-1-methylpyrazole-3-carboxylate
CID 155722987
ethyl 5-(2-fluoro-4-methoxyphenyl)-1-methylpyrazole-3-carboxylate
CID 42878869
ethyl 5-(5-chloro-2-methoxyphenyl)-1-methylpyrazole-3-carboxylate
CID 118562617
ethyl 5-[6-(4,4-difluoropiperidin-1-yl)-5-fluoro-3-pyridinyl]-1-methylpyrazole-3-carboxylate
CID 162444609
ethyl 4-bromo-5-(3,4-difluorophenyl)-1-(2-fluorophenyl)pyrazole-3-carboxylate;ethyl 5-(3,4-difluorophenyl)-1-(2-fluorophenyl)pyrazole-3-carboxylate
CID 175816100
5-(4-chloro-3-fluorophenyl)-1-methylpyrazole-3-carboxamide
CID 71247916
ethyl 5-[4-(cyclohexylcarbamoyloxy)phenyl]-1-methylpyrazole-3-carboxylate
CID 118736176

Frequently Asked Questions

What is the IUPAC name of ethyl 5-(3,4-difluorophenyl)-1-methylpyrazole-3-carboxylate?
The IUPAC name of ethyl 5-(3,4-difluorophenyl)-1-methylpyrazole-3-carboxylate (CID 42878867) is ethyl 5-(3,4-difluorophenyl)-1-methylpyrazole-3-carboxylate.
What is the SMILES notation for ethyl 5-(3,4-difluorophenyl)-1-methylpyrazole-3-carboxylate?
The canonical SMILES for ethyl 5-(3,4-difluorophenyl)-1-methylpyrazole-3-carboxylate is CCOC(=O)c1cc(-c2ccc(F)c(F)c2)n(C)n1.
What is the InChIKey of ethyl 5-(3,4-difluorophenyl)-1-methylpyrazole-3-carboxylate?
The InChIKey is RLMVXLXWCANZJW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12F2N2O2/c1-3-19-13(18)11-7-12(17(2)16-11)8-4-5-9(14)10(15)6-8/h4-7H,3H2,1-2H3.
What are the key properties of ethyl 5-(3,4-difluorophenyl)-1-methylpyrazole-3-carboxylate?
ethyl 5-(3,4-difluorophenyl)-1-methylpyrazole-3-carboxylate has a molecular weight of 266.25 g/mol, XLogP of 2.54, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-(3,4-difluorophenyl)-1-methylpyrazole-3-carboxylate is sourced from PubChem (CID 42878867), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).