ethyl 1-(4-fluorophenyl)-5-(4-methylsulfonylphenyl)pyrazole-3-carboxylate

C19H17FN2O4S — CID 10667996

IUPACethyl 1-(4-fluorophenyl)-5-(4-methylsulfonylphenyl)pyrazole-3-carboxylate
SMILESCCOC(=O)c1cc(-c2ccc(S(C)(=O)=O)cc2)n(-c2ccc(F)cc2)n1
InChIInChI=1S/C19H17FN2O4S/c1-3-26-19(23)17-12-18(13-4-10-16(11-5-13)27(2,24)25)22(21-17)15-8-6-14(20)7-9-15/h4-12H,3H2,1-2H3
InChIKeyWIXQRJCLTMXBSF-UHFFFAOYSA-N
MW388.42 g/mol
LogP3.26
Rot. Bonds5

About ethyl 1-(4-fluorophenyl)-5-(4-methylsulfonylphenyl)pyrazole-3-carboxylate

ethyl 1-(4-fluorophenyl)-5-(4-methylsulfonylphenyl)pyrazole-3-carboxylate (PubChem CID 10667996) has the molecular formula C19H17FN2O4S and a molecular weight of 388.42 g/mol. Its IUPAC name is ethyl 1-(4-fluorophenyl)-5-(4-methylsulfonylphenyl)pyrazole-3-carboxylate.

Molecular Properties

Compound Nameethyl 1-(4-fluorophenyl)-5-(4-methylsulfonylphenyl)pyrazole-3-carboxylate
PubChem CID10667996
Molecular FormulaC19H17FN2O4S
Molecular Weight388.42 g/mol
Exact Mass388.09
IUPAC Nameethyl 1-(4-fluorophenyl)-5-(4-methylsulfonylphenyl)pyrazole-3-carboxylate
SMILESCCOC(=O)c1cc(-c2ccc(S(C)(=O)=O)cc2)n(-c2ccc(F)cc2)n1
InChIInChI=1S/C19H17FN2O4S/c1-3-26-19(23)17-12-18(13-4-10-16(11-5-13)27(2,24)25)22(21-17)15-8-6-14(20)7-9-15/h4-12H,3H2,1-2H3
InChIKeyWIXQRJCLTMXBSF-UHFFFAOYSA-N
XLogP3.26
TPSA78.26 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.42
LogP ≤ 53.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of ethyl 1-(4-fluorophenyl)-5-(4-methylsulfonylphenyl)pyrazole-3-carboxylate?
The IUPAC name of ethyl 1-(4-fluorophenyl)-5-(4-methylsulfonylphenyl)pyrazole-3-carboxylate (CID 10667996) is ethyl 1-(4-fluorophenyl)-5-(4-methylsulfonylphenyl)pyrazole-3-carboxylate.
What is the SMILES notation for ethyl 1-(4-fluorophenyl)-5-(4-methylsulfonylphenyl)pyrazole-3-carboxylate?
The canonical SMILES for ethyl 1-(4-fluorophenyl)-5-(4-methylsulfonylphenyl)pyrazole-3-carboxylate is CCOC(=O)c1cc(-c2ccc(S(C)(=O)=O)cc2)n(-c2ccc(F)cc2)n1.
What is the InChIKey of ethyl 1-(4-fluorophenyl)-5-(4-methylsulfonylphenyl)pyrazole-3-carboxylate?
The InChIKey is WIXQRJCLTMXBSF-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17FN2O4S/c1-3-26-19(23)17-12-18(13-4-10-16(11-5-13)27(2,24)25)22(21-17)15-8-6-14(20)7-9-15/h4-12H,3H2,1-2H3.
What are the key properties of ethyl 1-(4-fluorophenyl)-5-(4-methylsulfonylphenyl)pyrazole-3-carboxylate?
ethyl 1-(4-fluorophenyl)-5-(4-methylsulfonylphenyl)pyrazole-3-carboxylate has a molecular weight of 388.42 g/mol, XLogP of 3.26, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-(4-fluorophenyl)-5-(4-methylsulfonylphenyl)pyrazole-3-carboxylate is sourced from PubChem (CID 10667996), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).