ethyl 1-(4-chloro-3-fluorophenyl)pyrazole-3-carboxylate

C12H10ClFN2O2 — CID 86720519

IUPACethyl 1-(4-chloro-3-fluorophenyl)pyrazole-3-carboxylate
SMILESCCOC(=O)c1ccn(-c2ccc(Cl)c(F)c2)n1
InChIInChI=1S/C12H10ClFN2O2/c1-2-18-12(17)11-5-6-16(15-11)8-3-4-9(13)10(14)7-8/h3-7H,2H2,1H3
InChIKeyLWXXWZRKFJDUHI-UHFFFAOYSA-N
MW268.68 g/mol
LogP2.84
Rot. Bonds3

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

ethyl 1-(4-chloro-3-fluorophenyl)pyrazole-3-carboxylate (PubChem CID 86720519) has the molecular formula C12H10ClFN2O2 and a molecular weight of 268.68 g/mol. Its IUPAC name is ethyl 1-(4-chloro-3-fluorophenyl)pyrazole-3-carboxylate.

Molecular Properties

Compound Nameethyl 1-(4-chloro-3-fluorophenyl)pyrazole-3-carboxylate
PubChem CID86720519
Molecular FormulaC12H10ClFN2O2
Molecular Weight268.68 g/mol
Exact Mass268.04
IUPAC Nameethyl 1-(4-chloro-3-fluorophenyl)pyrazole-3-carboxylate
SMILESCCOC(=O)c1ccn(-c2ccc(Cl)c(F)c2)n1
InChIInChI=1S/C12H10ClFN2O2/c1-2-18-12(17)11-5-6-16(15-11)8-3-4-9(13)10(14)7-8/h3-7H,2H2,1H3
InChIKeyLWXXWZRKFJDUHI-UHFFFAOYSA-N
XLogP2.84
TPSA44.12 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.68
LogP ≤ 52.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of ethyl 1-(4-chloro-3-fluorophenyl)pyrazole-3-carboxylate?
The IUPAC name of ethyl 1-(4-chloro-3-fluorophenyl)pyrazole-3-carboxylate (CID 86720519) is ethyl 1-(4-chloro-3-fluorophenyl)pyrazole-3-carboxylate.
What is the SMILES notation for ethyl 1-(4-chloro-3-fluorophenyl)pyrazole-3-carboxylate?
The canonical SMILES for ethyl 1-(4-chloro-3-fluorophenyl)pyrazole-3-carboxylate is CCOC(=O)c1ccn(-c2ccc(Cl)c(F)c2)n1.
What is the InChIKey of ethyl 1-(4-chloro-3-fluorophenyl)pyrazole-3-carboxylate?
The InChIKey is LWXXWZRKFJDUHI-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10ClFN2O2/c1-2-18-12(17)11-5-6-16(15-11)8-3-4-9(13)10(14)7-8/h3-7H,2H2,1H3.
What are the key properties of ethyl 1-(4-chloro-3-fluorophenyl)pyrazole-3-carboxylate?
ethyl 1-(4-chloro-3-fluorophenyl)pyrazole-3-carboxylate has a molecular weight of 268.68 g/mol, XLogP of 2.84, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-(4-chloro-3-fluorophenyl)pyrazole-3-carboxylate is sourced from PubChem (CID 86720519), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).