5-[1-(1-phenylethyl)-5-(trifluoromethyl)pyrazol-3-yl]thiophene-2-carboxylic acid

C17H13F3N2O2S — CID 159085937

IUPAC5-[1-(1-phenylethyl)-5-(trifluoromethyl)pyrazol-3-yl]thiophene-2-carboxylic acid
SMILESCC(c1ccccc1)n1nc(-c2ccc(C(=O)O)s2)cc1C(F)(F)F
InChIInChI=1S/C17H13F3N2O2S/c1-10(11-5-3-2-4-6-11)22-15(17(18,19)20)9-12(21-22)13-7-8-14(25-13)16(23)24/h2-10H,1H3,(H,23,24)
InChIKeyKBLGIJGEWHPPPM-UHFFFAOYSA-N
MW366.36 g/mol
LogP4.94
Rot. Bonds4

About 5-[1-(1-phenylethyl)-5-(trifluoromethyl)pyrazol-3-yl]thiophene-2-carboxylic acid

5-[1-(1-phenylethyl)-5-(trifluoromethyl)pyrazol-3-yl]thiophene-2-carboxylic acid (PubChem CID 159085937) has the molecular formula C17H13F3N2O2S and a molecular weight of 366.36 g/mol. Its IUPAC name is 5-[1-(1-phenylethyl)-5-(trifluoromethyl)pyrazol-3-yl]thiophene-2-carboxylic acid.

Molecular Properties

Compound Name5-[1-(1-phenylethyl)-5-(trifluoromethyl)pyrazol-3-yl]thiophene-2-carboxylic acid
PubChem CID159085937
Molecular FormulaC17H13F3N2O2S
Molecular Weight366.36 g/mol
Exact Mass366.06
IUPAC Name5-[1-(1-phenylethyl)-5-(trifluoromethyl)pyrazol-3-yl]thiophene-2-carboxylic acid
SMILESCC(c1ccccc1)n1nc(-c2ccc(C(=O)O)s2)cc1C(F)(F)F
InChIInChI=1S/C17H13F3N2O2S/c1-10(11-5-3-2-4-6-11)22-15(17(18,19)20)9-12(21-22)13-7-8-14(25-13)16(23)24/h2-10H,1H3,(H,23,24)
InChIKeyKBLGIJGEWHPPPM-UHFFFAOYSA-N
XLogP4.94
TPSA55.12 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.36
LogP ≤ 54.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5-[1-(1-phenylethyl)-5-(trifluoromethyl)pyrazol-3-yl]thiophene-2-carboxylic acid?
The IUPAC name of 5-[1-(1-phenylethyl)-5-(trifluoromethyl)pyrazol-3-yl]thiophene-2-carboxylic acid (CID 159085937) is 5-[1-(1-phenylethyl)-5-(trifluoromethyl)pyrazol-3-yl]thiophene-2-carboxylic acid.
What is the SMILES notation for 5-[1-(1-phenylethyl)-5-(trifluoromethyl)pyrazol-3-yl]thiophene-2-carboxylic acid?
The canonical SMILES for 5-[1-(1-phenylethyl)-5-(trifluoromethyl)pyrazol-3-yl]thiophene-2-carboxylic acid is CC(c1ccccc1)n1nc(-c2ccc(C(=O)O)s2)cc1C(F)(F)F.
What is the InChIKey of 5-[1-(1-phenylethyl)-5-(trifluoromethyl)pyrazol-3-yl]thiophene-2-carboxylic acid?
The InChIKey is KBLGIJGEWHPPPM-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H13F3N2O2S/c1-10(11-5-3-2-4-6-11)22-15(17(18,19)20)9-12(21-22)13-7-8-14(25-13)16(23)24/h2-10H,1H3,(H,23,24).
What are the key properties of 5-[1-(1-phenylethyl)-5-(trifluoromethyl)pyrazol-3-yl]thiophene-2-carboxylic acid?
5-[1-(1-phenylethyl)-5-(trifluoromethyl)pyrazol-3-yl]thiophene-2-carboxylic acid has a molecular weight of 366.36 g/mol, XLogP of 4.94, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[1-(1-phenylethyl)-5-(trifluoromethyl)pyrazol-3-yl]thiophene-2-carboxylic acid is sourced from PubChem (CID 159085937), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).