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

C16H13FN2O2S — CID 141085072

IUPAC3-[1-[2-(4-fluorophenyl)ethyl]pyrazol-3-yl]thiophene-2-carboxylic acid
SMILESO=C(O)c1sccc1-c1ccn(CCc2ccc(F)cc2)n1
InChIInChI=1S/C16H13FN2O2S/c17-12-3-1-11(2-4-12)5-8-19-9-6-14(18-19)13-7-10-22-15(13)16(20)21/h1-4,6-7,9-10H,5,8H2,(H,20,21)
InChIKeyPCJKDXNNMHTFMM-UHFFFAOYSA-N
MW316.36 g/mol
LogP3.69
Rot. Bonds5

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

3-[1-[2-(4-fluorophenyl)ethyl]pyrazol-3-yl]thiophene-2-carboxylic acid (PubChem CID 141085072) has the molecular formula C16H13FN2O2S and a molecular weight of 316.36 g/mol. Its IUPAC name is 3-[1-[2-(4-fluorophenyl)ethyl]pyrazol-3-yl]thiophene-2-carboxylic acid.

Molecular Properties

Compound Name3-[1-[2-(4-fluorophenyl)ethyl]pyrazol-3-yl]thiophene-2-carboxylic acid
PubChem CID141085072
Molecular FormulaC16H13FN2O2S
Molecular Weight316.36 g/mol
Exact Mass316.07
IUPAC Name3-[1-[2-(4-fluorophenyl)ethyl]pyrazol-3-yl]thiophene-2-carboxylic acid
SMILESO=C(O)c1sccc1-c1ccn(CCc2ccc(F)cc2)n1
InChIInChI=1S/C16H13FN2O2S/c17-12-3-1-11(2-4-12)5-8-19-9-6-14(18-19)13-7-10-22-15(13)16(20)21/h1-4,6-7,9-10H,5,8H2,(H,20,21)
InChIKeyPCJKDXNNMHTFMM-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 3-[1-[2-(4-fluorophenyl)ethyl]pyrazol-3-yl]thiophene-2-carboxylic acid?
The IUPAC name of 3-[1-[2-(4-fluorophenyl)ethyl]pyrazol-3-yl]thiophene-2-carboxylic acid (CID 141085072) is 3-[1-[2-(4-fluorophenyl)ethyl]pyrazol-3-yl]thiophene-2-carboxylic acid.
What is the SMILES notation for 3-[1-[2-(4-fluorophenyl)ethyl]pyrazol-3-yl]thiophene-2-carboxylic acid?
The canonical SMILES for 3-[1-[2-(4-fluorophenyl)ethyl]pyrazol-3-yl]thiophene-2-carboxylic acid is O=C(O)c1sccc1-c1ccn(CCc2ccc(F)cc2)n1.
What is the InChIKey of 3-[1-[2-(4-fluorophenyl)ethyl]pyrazol-3-yl]thiophene-2-carboxylic acid?
The InChIKey is PCJKDXNNMHTFMM-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13FN2O2S/c17-12-3-1-11(2-4-12)5-8-19-9-6-14(18-19)13-7-10-22-15(13)16(20)21/h1-4,6-7,9-10H,5,8H2,(H,20,21).
What are the key properties of 3-[1-[2-(4-fluorophenyl)ethyl]pyrazol-3-yl]thiophene-2-carboxylic acid?
3-[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 3-[1-[2-(4-fluorophenyl)ethyl]pyrazol-3-yl]thiophene-2-carboxylic acid is sourced from PubChem (CID 141085072), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).