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

C17H13F3N2O2S — CID 66939771

IUPAC1-[[2-methyl-5-[3-(trifluoromethyl)phenyl]thiophen-3-yl]methyl]pyrazole-4-carboxylic acid
SMILESCc1sc(-c2cccc(C(F)(F)F)c2)cc1Cn1cc(C(=O)O)cn1
InChIInChI=1S/C17H13F3N2O2S/c1-10-12(8-22-9-13(7-21-22)16(23)24)6-15(25-10)11-3-2-4-14(5-11)17(18,19)20/h2-7,9H,8H2,1H3,(H,23,24)
InChIKeyZDSUWPNHRCMRGI-UHFFFAOYSA-N
MW366.36 g/mol
LogP4.69
Rot. Bonds4

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

1-[[2-methyl-5-[3-(trifluoromethyl)phenyl]thiophen-3-yl]methyl]pyrazole-4-carboxylic acid (PubChem CID 66939771) has the molecular formula C17H13F3N2O2S and a molecular weight of 366.36 g/mol. Its IUPAC name is 1-[[2-methyl-5-[3-(trifluoromethyl)phenyl]thiophen-3-yl]methyl]pyrazole-4-carboxylic acid.

Molecular Properties

Compound Name1-[[2-methyl-5-[3-(trifluoromethyl)phenyl]thiophen-3-yl]methyl]pyrazole-4-carboxylic acid
PubChem CID66939771
Molecular FormulaC17H13F3N2O2S
Molecular Weight366.36 g/mol
Exact Mass366.06
IUPAC Name1-[[2-methyl-5-[3-(trifluoromethyl)phenyl]thiophen-3-yl]methyl]pyrazole-4-carboxylic acid
SMILESCc1sc(-c2cccc(C(F)(F)F)c2)cc1Cn1cc(C(=O)O)cn1
InChIInChI=1S/C17H13F3N2O2S/c1-10-12(8-22-9-13(7-21-22)16(23)24)6-15(25-10)11-3-2-4-14(5-11)17(18,19)20/h2-7,9H,8H2,1H3,(H,23,24)
InChIKeyZDSUWPNHRCMRGI-UHFFFAOYSA-N
XLogP4.69
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 ≤ 54.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[[2-methyl-5-[3-(trifluoromethyl)phenyl]thiophen-3-yl]methyl]pyrazole-4-carboxylic acid?
The IUPAC name of 1-[[2-methyl-5-[3-(trifluoromethyl)phenyl]thiophen-3-yl]methyl]pyrazole-4-carboxylic acid (CID 66939771) is 1-[[2-methyl-5-[3-(trifluoromethyl)phenyl]thiophen-3-yl]methyl]pyrazole-4-carboxylic acid.
What is the SMILES notation for 1-[[2-methyl-5-[3-(trifluoromethyl)phenyl]thiophen-3-yl]methyl]pyrazole-4-carboxylic acid?
The canonical SMILES for 1-[[2-methyl-5-[3-(trifluoromethyl)phenyl]thiophen-3-yl]methyl]pyrazole-4-carboxylic acid is Cc1sc(-c2cccc(C(F)(F)F)c2)cc1Cn1cc(C(=O)O)cn1.
What is the InChIKey of 1-[[2-methyl-5-[3-(trifluoromethyl)phenyl]thiophen-3-yl]methyl]pyrazole-4-carboxylic acid?
The InChIKey is ZDSUWPNHRCMRGI-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H13F3N2O2S/c1-10-12(8-22-9-13(7-21-22)16(23)24)6-15(25-10)11-3-2-4-14(5-11)17(18,19)20/h2-7,9H,8H2,1H3,(H,23,24).
What are the key properties of 1-[[2-methyl-5-[3-(trifluoromethyl)phenyl]thiophen-3-yl]methyl]pyrazole-4-carboxylic acid?
1-[[2-methyl-5-[3-(trifluoromethyl)phenyl]thiophen-3-yl]methyl]pyrazole-4-carboxylic acid has a molecular weight of 366.36 g/mol, XLogP of 4.69, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[2-methyl-5-[3-(trifluoromethyl)phenyl]thiophen-3-yl]methyl]pyrazole-4-carboxylic acid is sourced from PubChem (CID 66939771), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).