ethyl 1-(4-fluorophenyl)-5-(5-methylsulfonylthiophen-2-yl)pyrazole-3-carboxylate

C17H15FN2O4S2 — CID 10548663

IUPACethyl 1-(4-fluorophenyl)-5-(5-methylsulfonylthiophen-2-yl)pyrazole-3-carboxylate
SMILESCCOC(=O)c1cc(-c2ccc(S(C)(=O)=O)s2)n(-c2ccc(F)cc2)n1
InChIInChI=1S/C17H15FN2O4S2/c1-3-24-17(21)13-10-14(15-8-9-16(25-15)26(2,22)23)20(19-13)12-6-4-11(18)5-7-12/h4-10H,3H2,1-2H3
InChIKeyCSSCMITZPKTRNA-UHFFFAOYSA-N
MW394.45 g/mol
LogP3.32
Rot. Bonds5

About ethyl 1-(4-fluorophenyl)-5-(5-methylsulfonylthiophen-2-yl)pyrazole-3-carboxylate

ethyl 1-(4-fluorophenyl)-5-(5-methylsulfonylthiophen-2-yl)pyrazole-3-carboxylate (PubChem CID 10548663) has the molecular formula C17H15FN2O4S2 and a molecular weight of 394.45 g/mol. Its IUPAC name is ethyl 1-(4-fluorophenyl)-5-(5-methylsulfonylthiophen-2-yl)pyrazole-3-carboxylate.

Molecular Properties

Compound Nameethyl 1-(4-fluorophenyl)-5-(5-methylsulfonylthiophen-2-yl)pyrazole-3-carboxylate
PubChem CID10548663
Molecular FormulaC17H15FN2O4S2
Molecular Weight394.45 g/mol
Exact Mass394.05
IUPAC Nameethyl 1-(4-fluorophenyl)-5-(5-methylsulfonylthiophen-2-yl)pyrazole-3-carboxylate
SMILESCCOC(=O)c1cc(-c2ccc(S(C)(=O)=O)s2)n(-c2ccc(F)cc2)n1
InChIInChI=1S/C17H15FN2O4S2/c1-3-24-17(21)13-10-14(15-8-9-16(25-15)26(2,22)23)20(19-13)12-6-4-11(18)5-7-12/h4-10H,3H2,1-2H3
InChIKeyCSSCMITZPKTRNA-UHFFFAOYSA-N
XLogP3.32
TPSA78.26 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.45
LogP ≤ 53.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

ethyl 1-(4-fluorophenyl)-5-thiophen-2-ylpyrazole-3-carboxylate
CID 169498735
ethyl 1-(4-fluorophenyl)-5-phenylpyrazole-3-carboxylate
CID 11370315
ethyl 5-fluoro-1-(4-fluorophenyl)pyrazole-3-carboxylate
CID 53429376
1-(4-fluorophenyl)-5-(5-methylsulfonylthiophen-2-yl)pyrazole-3-carbonitrile
CID 10497844
ethyl 1-(4-fluorophenyl)-5-[4-(2-oxoethylamino)phenyl]pyrazole-3-carboxylate
CID 19886165
ethyl 5-[5-[4-(4-fluorophenyl)piperazin-1-yl]sulfonylthiophen-2-yl]-1,2-oxazole-3-carboxylate
CID 20950073
ethyl 5-[3-(butanoylamino)phenyl]-1-(4-fluorophenyl)pyrazole-3-carboxylate
CID 46094269
1-(4-fluorophenyl)-5-methylsulfonylpyrazole-3-carboxamide
CID 175821975
ethyl 5-[4-[4-(3,5-dimethoxybenzoyl)piperazin-1-yl]phenyl]-1-(4-fluorophenyl)pyrazole-3-carboxylate
CID 46084934
ethyl 5-(3,4-dimethylphenyl)-1-[4-[2-(4-fluorophenyl)ethylcarbamoyl]phenyl]pyrazole-3-carboxylate
CID 46091224
ethyl 5-[(2R,3S)-2,3-dimethylazetidin-1-yl]-1-(4-fluorophenyl)pyrazole-3-carboxylate
CID 178087788
ethyl 5-chloro-1-(4-chlorophenyl)pyrazole-3-carboxylate
CID 139926661

Frequently Asked Questions

What is the IUPAC name of ethyl 1-(4-fluorophenyl)-5-(5-methylsulfonylthiophen-2-yl)pyrazole-3-carboxylate?
The IUPAC name of ethyl 1-(4-fluorophenyl)-5-(5-methylsulfonylthiophen-2-yl)pyrazole-3-carboxylate (CID 10548663) is ethyl 1-(4-fluorophenyl)-5-(5-methylsulfonylthiophen-2-yl)pyrazole-3-carboxylate.
What is the SMILES notation for ethyl 1-(4-fluorophenyl)-5-(5-methylsulfonylthiophen-2-yl)pyrazole-3-carboxylate?
The canonical SMILES for ethyl 1-(4-fluorophenyl)-5-(5-methylsulfonylthiophen-2-yl)pyrazole-3-carboxylate is CCOC(=O)c1cc(-c2ccc(S(C)(=O)=O)s2)n(-c2ccc(F)cc2)n1.
What is the InChIKey of ethyl 1-(4-fluorophenyl)-5-(5-methylsulfonylthiophen-2-yl)pyrazole-3-carboxylate?
The InChIKey is CSSCMITZPKTRNA-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15FN2O4S2/c1-3-24-17(21)13-10-14(15-8-9-16(25-15)26(2,22)23)20(19-13)12-6-4-11(18)5-7-12/h4-10H,3H2,1-2H3.
What are the key properties of ethyl 1-(4-fluorophenyl)-5-(5-methylsulfonylthiophen-2-yl)pyrazole-3-carboxylate?
ethyl 1-(4-fluorophenyl)-5-(5-methylsulfonylthiophen-2-yl)pyrazole-3-carboxylate has a molecular weight of 394.45 g/mol, XLogP of 3.32, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-(4-fluorophenyl)-5-(5-methylsulfonylthiophen-2-yl)pyrazole-3-carboxylate is sourced from PubChem (CID 10548663), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).