ethyl 1-(3-chloro-4-fluorophenyl)-5-(3-fluoro-5-methoxyphenyl)pyrazole-3-carboxylate

C19H15ClF2N2O3 — CID 58277458

IUPACethyl 1-(3-chloro-4-fluorophenyl)-5-(3-fluoro-5-methoxyphenyl)pyrazole-3-carboxylate
SMILESCCOC(=O)c1cc(-c2cc(F)cc(OC)c2)n(-c2ccc(F)c(Cl)c2)n1
InChIInChI=1S/C19H15ClF2N2O3/c1-3-27-19(25)17-10-18(11-6-12(21)8-14(7-11)26-2)24(23-17)13-4-5-16(22)15(20)9-13/h4-10H,3H2,1-2H3
InChIKeyBUHHSJORSGAAIQ-UHFFFAOYSA-N
MW392.79 g/mol
LogP4.66
Rot. Bonds5

About ethyl 1-(3-chloro-4-fluorophenyl)-5-(3-fluoro-5-methoxyphenyl)pyrazole-3-carboxylate

ethyl 1-(3-chloro-4-fluorophenyl)-5-(3-fluoro-5-methoxyphenyl)pyrazole-3-carboxylate (PubChem CID 58277458) has the molecular formula C19H15ClF2N2O3 and a molecular weight of 392.79 g/mol. Its IUPAC name is ethyl 1-(3-chloro-4-fluorophenyl)-5-(3-fluoro-5-methoxyphenyl)pyrazole-3-carboxylate.

Molecular Properties

Compound Nameethyl 1-(3-chloro-4-fluorophenyl)-5-(3-fluoro-5-methoxyphenyl)pyrazole-3-carboxylate
PubChem CID58277458
Molecular FormulaC19H15ClF2N2O3
Molecular Weight392.79 g/mol
Exact Mass392.07
IUPAC Nameethyl 1-(3-chloro-4-fluorophenyl)-5-(3-fluoro-5-methoxyphenyl)pyrazole-3-carboxylate
SMILESCCOC(=O)c1cc(-c2cc(F)cc(OC)c2)n(-c2ccc(F)c(Cl)c2)n1
InChIInChI=1S/C19H15ClF2N2O3/c1-3-27-19(25)17-10-18(11-6-12(21)8-14(7-11)26-2)24(23-17)13-4-5-16(22)15(20)9-13/h4-10H,3H2,1-2H3
InChIKeyBUHHSJORSGAAIQ-UHFFFAOYSA-N
XLogP4.66
TPSA53.35 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.79
LogP ≤ 54.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of ethyl 1-(3-chloro-4-fluorophenyl)-5-(3-fluoro-5-methoxyphenyl)pyrazole-3-carboxylate?
The IUPAC name of ethyl 1-(3-chloro-4-fluorophenyl)-5-(3-fluoro-5-methoxyphenyl)pyrazole-3-carboxylate (CID 58277458) is ethyl 1-(3-chloro-4-fluorophenyl)-5-(3-fluoro-5-methoxyphenyl)pyrazole-3-carboxylate.
What is the SMILES notation for ethyl 1-(3-chloro-4-fluorophenyl)-5-(3-fluoro-5-methoxyphenyl)pyrazole-3-carboxylate?
The canonical SMILES for ethyl 1-(3-chloro-4-fluorophenyl)-5-(3-fluoro-5-methoxyphenyl)pyrazole-3-carboxylate is CCOC(=O)c1cc(-c2cc(F)cc(OC)c2)n(-c2ccc(F)c(Cl)c2)n1.
What is the InChIKey of ethyl 1-(3-chloro-4-fluorophenyl)-5-(3-fluoro-5-methoxyphenyl)pyrazole-3-carboxylate?
The InChIKey is BUHHSJORSGAAIQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H15ClF2N2O3/c1-3-27-19(25)17-10-18(11-6-12(21)8-14(7-11)26-2)24(23-17)13-4-5-16(22)15(20)9-13/h4-10H,3H2,1-2H3.
What are the key properties of ethyl 1-(3-chloro-4-fluorophenyl)-5-(3-fluoro-5-methoxyphenyl)pyrazole-3-carboxylate?
ethyl 1-(3-chloro-4-fluorophenyl)-5-(3-fluoro-5-methoxyphenyl)pyrazole-3-carboxylate has a molecular weight of 392.79 g/mol, XLogP of 4.66, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-(3-chloro-4-fluorophenyl)-5-(3-fluoro-5-methoxyphenyl)pyrazole-3-carboxylate is sourced from PubChem (CID 58277458), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).