3-propan-2-yl-1-[2-[[3-(trifluoromethyl)phenyl]methyl]-1-benzothiophen-7-yl]pyrazole-4-carboxylic acid

C23H19F3N2O2S — CID 70922417

IUPAC3-propan-2-yl-1-[2-[[3-(trifluoromethyl)phenyl]methyl]-1-benzothiophen-7-yl]pyrazole-4-carboxylic acid
SMILESCC(C)c1nn(-c2cccc3cc(Cc4cccc(C(F)(F)F)c4)sc23)cc1C(=O)O
InChIInChI=1S/C23H19F3N2O2S/c1-13(2)20-18(22(29)30)12-28(27-20)19-8-4-6-15-11-17(31-21(15)19)10-14-5-3-7-16(9-14)23(24,25)26/h3-9,11-13H,10H2,1-2H3,(H,29,30)
InChIKeyPDUKZEPUXQKYRM-UHFFFAOYSA-N
MW444.48 g/mol
LogP6.52
Rot. Bonds5

About 3-propan-2-yl-1-[2-[[3-(trifluoromethyl)phenyl]methyl]-1-benzothiophen-7-yl]pyrazole-4-carboxylic acid

3-propan-2-yl-1-[2-[[3-(trifluoromethyl)phenyl]methyl]-1-benzothiophen-7-yl]pyrazole-4-carboxylic acid (PubChem CID 70922417) has the molecular formula C23H19F3N2O2S and a molecular weight of 444.48 g/mol. Its IUPAC name is 3-propan-2-yl-1-[2-[[3-(trifluoromethyl)phenyl]methyl]-1-benzothiophen-7-yl]pyrazole-4-carboxylic acid.

Molecular Properties

Compound Name3-propan-2-yl-1-[2-[[3-(trifluoromethyl)phenyl]methyl]-1-benzothiophen-7-yl]pyrazole-4-carboxylic acid
PubChem CID70922417
Molecular FormulaC23H19F3N2O2S
Molecular Weight444.48 g/mol
Exact Mass444.11
IUPAC Name3-propan-2-yl-1-[2-[[3-(trifluoromethyl)phenyl]methyl]-1-benzothiophen-7-yl]pyrazole-4-carboxylic acid
SMILESCC(C)c1nn(-c2cccc3cc(Cc4cccc(C(F)(F)F)c4)sc23)cc1C(=O)O
InChIInChI=1S/C23H19F3N2O2S/c1-13(2)20-18(22(29)30)12-28(27-20)19-8-4-6-15-11-17(31-21(15)19)10-14-5-3-7-16(9-14)23(24,25)26/h3-9,11-13H,10H2,1-2H3,(H,29,30)
InChIKeyPDUKZEPUXQKYRM-UHFFFAOYSA-N
XLogP6.52
TPSA55.12 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500444.48
LogP ≤ 56.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

ethyl 1-[2-[[3-(trifluoromethyl)phenyl]methyl]-1-benzothiophen-7-yl]imidazole-4-carboxylate
CID 70922437
[6-fluoro-2-[[3-(trifluoromethyl)phenyl]methyl]-1-benzothiophen-7-yl] trifluoromethanesulfonate
CID 86639192
3-[5-fluoro-2-[[3-(trifluoromethyl)phenyl]methyl]-1-benzothiophen-7-yl]benzoic acid
CID 68546644
N-(2-amino-2-oxoethyl)-2-methyl-3-[2-[[3-(trifluoromethyl)phenyl]methyl]-1-benzothiophen-7-yl]benzamide
CID 59193881
methyl 2-[[3-[2-[[3-(trifluoromethyl)phenyl]methyl]-1-benzothiophen-7-yl]benzoyl]amino]acetate
CID 59193803
N-(2-hydroxyethyl)-3-[2-[[3-(trifluoromethyl)phenyl]methyl]-1-benzothiophen-7-yl]benzamide
CID 59194084
N-(2-aminoprop-2-enyl)-6-[2-[[3-(trifluoromethyl)phenyl]methyl]-1-benzothiophen-7-yl]pyridine-3-carboxamide
CID 70237678
2-methyl-4-[[3-(trifluoromethyl)phenyl]methyl]-1,3-thiazole-5-carboxylic acid
CID 149120957
3-[6-[[3-(trifluoromethyl)phenyl]methyl]thieno[3,2-d]pyrimidin-4-yl]benzoic acid
CID 67185332
2-fluoro-N-(2-methoxyethyl)-5-[2-[[3-(trifluoromethyl)phenyl]methyl]-1-benzothiophen-7-yl]benzamide
CID 59193851
2-[[4-[2-[[3-(trifluoromethyl)phenyl]methyl]-1-benzothiophen-7-yl]benzoyl]amino]ethyl 4-[2-[[3-(trifluoromethyl)phenyl]methyl]-1-benzothiophen-7-yl]benzoate
CID 87302052
4-propan-2-yl-2-pyrrol-1-yl-N-[[3-(trifluoromethyl)phenyl]methyl]-1,3-thiazole-5-carboxamide
CID 53134356

Frequently Asked Questions

What is the IUPAC name of 3-propan-2-yl-1-[2-[[3-(trifluoromethyl)phenyl]methyl]-1-benzothiophen-7-yl]pyrazole-4-carboxylic acid?
The IUPAC name of 3-propan-2-yl-1-[2-[[3-(trifluoromethyl)phenyl]methyl]-1-benzothiophen-7-yl]pyrazole-4-carboxylic acid (CID 70922417) is 3-propan-2-yl-1-[2-[[3-(trifluoromethyl)phenyl]methyl]-1-benzothiophen-7-yl]pyrazole-4-carboxylic acid.
What is the SMILES notation for 3-propan-2-yl-1-[2-[[3-(trifluoromethyl)phenyl]methyl]-1-benzothiophen-7-yl]pyrazole-4-carboxylic acid?
The canonical SMILES for 3-propan-2-yl-1-[2-[[3-(trifluoromethyl)phenyl]methyl]-1-benzothiophen-7-yl]pyrazole-4-carboxylic acid is CC(C)c1nn(-c2cccc3cc(Cc4cccc(C(F)(F)F)c4)sc23)cc1C(=O)O.
What is the InChIKey of 3-propan-2-yl-1-[2-[[3-(trifluoromethyl)phenyl]methyl]-1-benzothiophen-7-yl]pyrazole-4-carboxylic acid?
The InChIKey is PDUKZEPUXQKYRM-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H19F3N2O2S/c1-13(2)20-18(22(29)30)12-28(27-20)19-8-4-6-15-11-17(31-21(15)19)10-14-5-3-7-16(9-14)23(24,25)26/h3-9,11-13H,10H2,1-2H3,(H,29,30).
What are the key properties of 3-propan-2-yl-1-[2-[[3-(trifluoromethyl)phenyl]methyl]-1-benzothiophen-7-yl]pyrazole-4-carboxylic acid?
3-propan-2-yl-1-[2-[[3-(trifluoromethyl)phenyl]methyl]-1-benzothiophen-7-yl]pyrazole-4-carboxylic acid has a molecular weight of 444.48 g/mol, XLogP of 6.52, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-propan-2-yl-1-[2-[[3-(trifluoromethyl)phenyl]methyl]-1-benzothiophen-7-yl]pyrazole-4-carboxylic acid is sourced from PubChem (CID 70922417), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).