[3-ethyl-1-(3-fluorophenyl)pyrazol-5-yl] thiophene-2-carboxylate

C16H13FN2O2S — CID 42727956

IUPAC[3-ethyl-1-(3-fluorophenyl)pyrazol-5-yl] thiophene-2-carboxylate
SMILESCCc1cc(OC(=O)c2cccs2)n(-c2cccc(F)c2)n1
InChIInChI=1S/C16H13FN2O2S/c1-2-12-10-15(21-16(20)14-7-4-8-22-14)19(18-12)13-6-3-5-11(17)9-13/h3-10H,2H2,1H3
InChIKeyKKWKKDYRVMOSSS-UHFFFAOYSA-N
MW316.36 g/mol
LogP3.85
Rot. Bonds4

About [3-ethyl-1-(3-fluorophenyl)pyrazol-5-yl] thiophene-2-carboxylate

[3-ethyl-1-(3-fluorophenyl)pyrazol-5-yl] thiophene-2-carboxylate (PubChem CID 42727956) has the molecular formula C16H13FN2O2S and a molecular weight of 316.36 g/mol. Its IUPAC name is [3-ethyl-1-(3-fluorophenyl)pyrazol-5-yl] thiophene-2-carboxylate.

Molecular Properties

Compound Name[3-ethyl-1-(3-fluorophenyl)pyrazol-5-yl] thiophene-2-carboxylate
PubChem CID42727956
Molecular FormulaC16H13FN2O2S
Molecular Weight316.36 g/mol
Exact Mass316.07
IUPAC Name[3-ethyl-1-(3-fluorophenyl)pyrazol-5-yl] thiophene-2-carboxylate
SMILESCCc1cc(OC(=O)c2cccs2)n(-c2cccc(F)c2)n1
InChIInChI=1S/C16H13FN2O2S/c1-2-12-10-15(21-16(20)14-7-4-8-22-14)19(18-12)13-6-3-5-11(17)9-13/h3-10H,2H2,1H3
InChIKeyKKWKKDYRVMOSSS-UHFFFAOYSA-N
XLogP3.85
TPSA44.12 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.36
LogP ≤ 53.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of [3-ethyl-1-(3-fluorophenyl)pyrazol-5-yl] thiophene-2-carboxylate?
The IUPAC name of [3-ethyl-1-(3-fluorophenyl)pyrazol-5-yl] thiophene-2-carboxylate (CID 42727956) is [3-ethyl-1-(3-fluorophenyl)pyrazol-5-yl] thiophene-2-carboxylate.
What is the SMILES notation for [3-ethyl-1-(3-fluorophenyl)pyrazol-5-yl] thiophene-2-carboxylate?
The canonical SMILES for [3-ethyl-1-(3-fluorophenyl)pyrazol-5-yl] thiophene-2-carboxylate is CCc1cc(OC(=O)c2cccs2)n(-c2cccc(F)c2)n1.
What is the InChIKey of [3-ethyl-1-(3-fluorophenyl)pyrazol-5-yl] thiophene-2-carboxylate?
The InChIKey is KKWKKDYRVMOSSS-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13FN2O2S/c1-2-12-10-15(21-16(20)14-7-4-8-22-14)19(18-12)13-6-3-5-11(17)9-13/h3-10H,2H2,1H3.
What are the key properties of [3-ethyl-1-(3-fluorophenyl)pyrazol-5-yl] thiophene-2-carboxylate?
[3-ethyl-1-(3-fluorophenyl)pyrazol-5-yl] thiophene-2-carboxylate has a molecular weight of 316.36 g/mol, XLogP of 3.85, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [3-ethyl-1-(3-fluorophenyl)pyrazol-5-yl] thiophene-2-carboxylate is sourced from PubChem (CID 42727956), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).