5-[1-[2-(4-fluorophenyl)ethyl]pyrazol-3-yl]thiophene-2-carboxylic acid

C16H13FN2O2S — CID 58657315

IUPAC5-[1-[2-(4-fluorophenyl)ethyl]pyrazol-3-yl]thiophene-2-carboxylic acid
SMILESO=C(O)c1ccc(-c2ccn(CCc3ccc(F)cc3)n2)s1
InChIInChI=1S/C16H13FN2O2S/c17-12-3-1-11(2-4-12)7-9-19-10-8-13(18-19)14-5-6-15(22-14)16(20)21/h1-6,8,10H,7,9H2,(H,20,21)
InChIKeyKFQKPAHTSGNCSY-UHFFFAOYSA-N
MW316.36 g/mol
LogP3.69
Rot. Bonds5

About 5-[1-[2-(4-fluorophenyl)ethyl]pyrazol-3-yl]thiophene-2-carboxylic acid

5-[1-[2-(4-fluorophenyl)ethyl]pyrazol-3-yl]thiophene-2-carboxylic acid (PubChem CID 58657315) has the molecular formula C16H13FN2O2S and a molecular weight of 316.36 g/mol. Its IUPAC name is 5-[1-[2-(4-fluorophenyl)ethyl]pyrazol-3-yl]thiophene-2-carboxylic acid.

Molecular Properties

Compound Name5-[1-[2-(4-fluorophenyl)ethyl]pyrazol-3-yl]thiophene-2-carboxylic acid
PubChem CID58657315
Molecular FormulaC16H13FN2O2S
Molecular Weight316.36 g/mol
Exact Mass316.07
IUPAC Name5-[1-[2-(4-fluorophenyl)ethyl]pyrazol-3-yl]thiophene-2-carboxylic acid
SMILESO=C(O)c1ccc(-c2ccn(CCc3ccc(F)cc3)n2)s1
InChIInChI=1S/C16H13FN2O2S/c17-12-3-1-11(2-4-12)7-9-19-10-8-13(18-19)14-5-6-15(22-14)16(20)21/h1-6,8,10H,7,9H2,(H,20,21)
InChIKeyKFQKPAHTSGNCSY-UHFFFAOYSA-N
XLogP3.69
TPSA55.12 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.36
LogP ≤ 53.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5-[1-[2-(4-fluorophenyl)ethyl]pyrazol-3-yl]thiophene-2-carboxylic acid?
The IUPAC name of 5-[1-[2-(4-fluorophenyl)ethyl]pyrazol-3-yl]thiophene-2-carboxylic acid (CID 58657315) is 5-[1-[2-(4-fluorophenyl)ethyl]pyrazol-3-yl]thiophene-2-carboxylic acid.
What is the SMILES notation for 5-[1-[2-(4-fluorophenyl)ethyl]pyrazol-3-yl]thiophene-2-carboxylic acid?
The canonical SMILES for 5-[1-[2-(4-fluorophenyl)ethyl]pyrazol-3-yl]thiophene-2-carboxylic acid is O=C(O)c1ccc(-c2ccn(CCc3ccc(F)cc3)n2)s1.
What is the InChIKey of 5-[1-[2-(4-fluorophenyl)ethyl]pyrazol-3-yl]thiophene-2-carboxylic acid?
The InChIKey is KFQKPAHTSGNCSY-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13FN2O2S/c17-12-3-1-11(2-4-12)7-9-19-10-8-13(18-19)14-5-6-15(22-14)16(20)21/h1-6,8,10H,7,9H2,(H,20,21).
What are the key properties of 5-[1-[2-(4-fluorophenyl)ethyl]pyrazol-3-yl]thiophene-2-carboxylic acid?
5-[1-[2-(4-fluorophenyl)ethyl]pyrazol-3-yl]thiophene-2-carboxylic acid has a molecular weight of 316.36 g/mol, XLogP of 3.69, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[1-[2-(4-fluorophenyl)ethyl]pyrazol-3-yl]thiophene-2-carboxylic acid is sourced from PubChem (CID 58657315), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).