1-[[5-[3-(trifluoromethyl)phenyl]thiophen-2-yl]methyl]pyrazole-4-carboxylic acid

C16H11F3N2O2S — CID 66939508

IUPAC1-[[5-[3-(trifluoromethyl)phenyl]thiophen-2-yl]methyl]pyrazole-4-carboxylic acid
SMILESO=C(O)c1cnn(Cc2ccc(-c3cccc(C(F)(F)F)c3)s2)c1
InChIInChI=1S/C16H11F3N2O2S/c17-16(18,19)12-3-1-2-10(6-12)14-5-4-13(24-14)9-21-8-11(7-20-21)15(22)23/h1-8H,9H2,(H,22,23)
InChIKeyYINPLUDQTNLBPD-UHFFFAOYSA-N
MW352.34 g/mol
LogP4.38
Rot. Bonds4

About 1-[[5-[3-(trifluoromethyl)phenyl]thiophen-2-yl]methyl]pyrazole-4-carboxylic acid

1-[[5-[3-(trifluoromethyl)phenyl]thiophen-2-yl]methyl]pyrazole-4-carboxylic acid (PubChem CID 66939508) has the molecular formula C16H11F3N2O2S and a molecular weight of 352.34 g/mol. Its IUPAC name is 1-[[5-[3-(trifluoromethyl)phenyl]thiophen-2-yl]methyl]pyrazole-4-carboxylic acid.

Molecular Properties

Compound Name1-[[5-[3-(trifluoromethyl)phenyl]thiophen-2-yl]methyl]pyrazole-4-carboxylic acid
PubChem CID66939508
Molecular FormulaC16H11F3N2O2S
Molecular Weight352.34 g/mol
Exact Mass352.05
IUPAC Name1-[[5-[3-(trifluoromethyl)phenyl]thiophen-2-yl]methyl]pyrazole-4-carboxylic acid
SMILESO=C(O)c1cnn(Cc2ccc(-c3cccc(C(F)(F)F)c3)s2)c1
InChIInChI=1S/C16H11F3N2O2S/c17-16(18,19)12-3-1-2-10(6-12)14-5-4-13(24-14)9-21-8-11(7-20-21)15(22)23/h1-8H,9H2,(H,22,23)
InChIKeyYINPLUDQTNLBPD-UHFFFAOYSA-N
XLogP4.38
TPSA55.12 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.34
LogP ≤ 54.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[[5-[3-(trifluoromethyl)phenyl]thiophen-2-yl]methyl]pyrazole-4-carboxylic acid?
The IUPAC name of 1-[[5-[3-(trifluoromethyl)phenyl]thiophen-2-yl]methyl]pyrazole-4-carboxylic acid (CID 66939508) is 1-[[5-[3-(trifluoromethyl)phenyl]thiophen-2-yl]methyl]pyrazole-4-carboxylic acid.
What is the SMILES notation for 1-[[5-[3-(trifluoromethyl)phenyl]thiophen-2-yl]methyl]pyrazole-4-carboxylic acid?
The canonical SMILES for 1-[[5-[3-(trifluoromethyl)phenyl]thiophen-2-yl]methyl]pyrazole-4-carboxylic acid is O=C(O)c1cnn(Cc2ccc(-c3cccc(C(F)(F)F)c3)s2)c1.
What is the InChIKey of 1-[[5-[3-(trifluoromethyl)phenyl]thiophen-2-yl]methyl]pyrazole-4-carboxylic acid?
The InChIKey is YINPLUDQTNLBPD-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H11F3N2O2S/c17-16(18,19)12-3-1-2-10(6-12)14-5-4-13(24-14)9-21-8-11(7-20-21)15(22)23/h1-8H,9H2,(H,22,23).
What are the key properties of 1-[[5-[3-(trifluoromethyl)phenyl]thiophen-2-yl]methyl]pyrazole-4-carboxylic acid?
1-[[5-[3-(trifluoromethyl)phenyl]thiophen-2-yl]methyl]pyrazole-4-carboxylic acid has a molecular weight of 352.34 g/mol, XLogP of 4.38, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[5-[3-(trifluoromethyl)phenyl]thiophen-2-yl]methyl]pyrazole-4-carboxylic acid is sourced from PubChem (CID 66939508), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).