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

C18H14ClFN2O2 — CID 12886942

IUPACethyl 4-(4-chlorophenyl)-1-(4-fluorophenyl)pyrazole-3-carboxylate
SMILESCCOC(=O)c1nn(-c2ccc(F)cc2)cc1-c1ccc(Cl)cc1
InChIInChI=1S/C18H14ClFN2O2/c1-2-24-18(23)17-16(12-3-5-13(19)6-4-12)11-22(21-17)15-9-7-14(20)8-10-15/h3-11H,2H2,1H3
InChIKeyZAENYOAWHKTGEX-UHFFFAOYSA-N
MW344.77 g/mol
LogP4.51
Rot. Bonds4

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

ethyl 4-(4-chlorophenyl)-1-(4-fluorophenyl)pyrazole-3-carboxylate (PubChem CID 12886942) has the molecular formula C18H14ClFN2O2 and a molecular weight of 344.77 g/mol. Its IUPAC name is ethyl 4-(4-chlorophenyl)-1-(4-fluorophenyl)pyrazole-3-carboxylate.

Molecular Properties

Compound Nameethyl 4-(4-chlorophenyl)-1-(4-fluorophenyl)pyrazole-3-carboxylate
PubChem CID12886942
Molecular FormulaC18H14ClFN2O2
Molecular Weight344.77 g/mol
Exact Mass344.07
IUPAC Nameethyl 4-(4-chlorophenyl)-1-(4-fluorophenyl)pyrazole-3-carboxylate
SMILESCCOC(=O)c1nn(-c2ccc(F)cc2)cc1-c1ccc(Cl)cc1
InChIInChI=1S/C18H14ClFN2O2/c1-2-24-18(23)17-16(12-3-5-13(19)6-4-12)11-22(21-17)15-9-7-14(20)8-10-15/h3-11H,2H2,1H3
InChIKeyZAENYOAWHKTGEX-UHFFFAOYSA-N
XLogP4.51
TPSA44.12 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.77
LogP ≤ 54.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of ethyl 4-(4-chlorophenyl)-1-(4-fluorophenyl)pyrazole-3-carboxylate?
The IUPAC name of ethyl 4-(4-chlorophenyl)-1-(4-fluorophenyl)pyrazole-3-carboxylate (CID 12886942) is ethyl 4-(4-chlorophenyl)-1-(4-fluorophenyl)pyrazole-3-carboxylate.
What is the SMILES notation for ethyl 4-(4-chlorophenyl)-1-(4-fluorophenyl)pyrazole-3-carboxylate?
The canonical SMILES for ethyl 4-(4-chlorophenyl)-1-(4-fluorophenyl)pyrazole-3-carboxylate is CCOC(=O)c1nn(-c2ccc(F)cc2)cc1-c1ccc(Cl)cc1.
What is the InChIKey of ethyl 4-(4-chlorophenyl)-1-(4-fluorophenyl)pyrazole-3-carboxylate?
The InChIKey is ZAENYOAWHKTGEX-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H14ClFN2O2/c1-2-24-18(23)17-16(12-3-5-13(19)6-4-12)11-22(21-17)15-9-7-14(20)8-10-15/h3-11H,2H2,1H3.
What are the key properties of ethyl 4-(4-chlorophenyl)-1-(4-fluorophenyl)pyrazole-3-carboxylate?
ethyl 4-(4-chlorophenyl)-1-(4-fluorophenyl)pyrazole-3-carboxylate has a molecular weight of 344.77 g/mol, XLogP of 4.51, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-(4-chlorophenyl)-1-(4-fluorophenyl)pyrazole-3-carboxylate is sourced from PubChem (CID 12886942), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).