ethyl 1-(3-chloro-4-fluorophenyl)-5-methylpyrazole-4-carboxylate

C13H12ClFN2O2 — CID 83401193

IUPACethyl 1-(3-chloro-4-fluorophenyl)-5-methylpyrazole-4-carboxylate
SMILESCCOC(=O)c1cnn(-c2ccc(F)c(Cl)c2)c1C
InChIInChI=1S/C13H12ClFN2O2/c1-3-19-13(18)10-7-16-17(8(10)2)9-4-5-12(15)11(14)6-9/h4-7H,3H2,1-2H3
InChIKeyKTYQZLUQDZXQGC-UHFFFAOYSA-N
MW282.70 g/mol
LogP3.15
Rot. Bonds3

About ethyl 1-(3-chloro-4-fluorophenyl)-5-methylpyrazole-4-carboxylate

ethyl 1-(3-chloro-4-fluorophenyl)-5-methylpyrazole-4-carboxylate (PubChem CID 83401193) has the molecular formula C13H12ClFN2O2 and a molecular weight of 282.70 g/mol. Its IUPAC name is ethyl 1-(3-chloro-4-fluorophenyl)-5-methylpyrazole-4-carboxylate.

Molecular Properties

Compound Nameethyl 1-(3-chloro-4-fluorophenyl)-5-methylpyrazole-4-carboxylate
PubChem CID83401193
Molecular FormulaC13H12ClFN2O2
Molecular Weight282.70 g/mol
Exact Mass282.06
IUPAC Nameethyl 1-(3-chloro-4-fluorophenyl)-5-methylpyrazole-4-carboxylate
SMILESCCOC(=O)c1cnn(-c2ccc(F)c(Cl)c2)c1C
InChIInChI=1S/C13H12ClFN2O2/c1-3-19-13(18)10-7-16-17(8(10)2)9-4-5-12(15)11(14)6-9/h4-7H,3H2,1-2H3
InChIKeyKTYQZLUQDZXQGC-UHFFFAOYSA-N
XLogP3.15
TPSA44.12 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.70
LogP ≤ 53.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

ethyl 5-amino-1-(4-chloro-3-fluorophenyl)pyrazole-4-carboxylate
CID 79150341
ethyl 1-(4-hydroxyphenyl)-5-methylpyrazole-4-carboxylate
CID 86692424
ethyl 1-(3,4-dichlorophenyl)-5-(difluoromethyl)pyrazole-4-carboxylate
CID 63235195
ethyl 5-methyl-1-[3-(trifluoromethyl)phenyl]pyrazole-4-carboxylate
CID 54513433
ethyl 5-chloro-1-(4-fluorophenyl)pyrazole-4-carboxylate
CID 22228090
ethyl 1-(4-chlorophenyl)-5-(difluoromethyl)pyrazole-4-carboxylate
CID 63235067
ethyl 1-[4-[(4-chlorophenyl)methyl-methylcarbamoyl]phenyl]-5-methylpyrazole-4-carboxylate
CID 38032998
ethyl 1-[3,5-bis(trifluoromethyl)phenyl]-5-methylpyrazole-4-carboxylate
CID 2805607
ethyl 5-methyl-1-(4-methylsulfonylphenyl)pyrazole-4-carboxylate
CID 22267610
ethyl 5-amino-1-(3-chloro-4-fluorophenyl)-4-cyanopyrazole-3-carboxylate
CID 82589836
ethyl 5-methyl-1-(4-nitrophenyl)pyrazole-4-carboxylate
CID 2741473
ethyl 1-(4-fluoro-2-methylphenyl)-5-methylpyrazole-4-carboxylate
CID 55258068

Frequently Asked Questions

What is the IUPAC name of ethyl 1-(3-chloro-4-fluorophenyl)-5-methylpyrazole-4-carboxylate?
The IUPAC name of ethyl 1-(3-chloro-4-fluorophenyl)-5-methylpyrazole-4-carboxylate (CID 83401193) is ethyl 1-(3-chloro-4-fluorophenyl)-5-methylpyrazole-4-carboxylate.
What is the SMILES notation for ethyl 1-(3-chloro-4-fluorophenyl)-5-methylpyrazole-4-carboxylate?
The canonical SMILES for ethyl 1-(3-chloro-4-fluorophenyl)-5-methylpyrazole-4-carboxylate is CCOC(=O)c1cnn(-c2ccc(F)c(Cl)c2)c1C.
What is the InChIKey of ethyl 1-(3-chloro-4-fluorophenyl)-5-methylpyrazole-4-carboxylate?
The InChIKey is KTYQZLUQDZXQGC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12ClFN2O2/c1-3-19-13(18)10-7-16-17(8(10)2)9-4-5-12(15)11(14)6-9/h4-7H,3H2,1-2H3.
What are the key properties of ethyl 1-(3-chloro-4-fluorophenyl)-5-methylpyrazole-4-carboxylate?
ethyl 1-(3-chloro-4-fluorophenyl)-5-methylpyrazole-4-carboxylate has a molecular weight of 282.70 g/mol, XLogP of 3.15, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-(3-chloro-4-fluorophenyl)-5-methylpyrazole-4-carboxylate is sourced from PubChem (CID 83401193), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).