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

C22H17F3N2O3 — CID 70922382

IUPAC3,5-dimethyl-1-[2-[[3-(trifluoromethyl)phenyl]methyl]-1-benzofuran-4-yl]pyrazole-4-carboxylic acid
SMILESCc1nn(-c2cccc3oc(Cc4cccc(C(F)(F)F)c4)cc23)c(C)c1C(=O)O
InChIInChI=1S/C22H17F3N2O3/c1-12-20(21(28)29)13(2)27(26-12)18-7-4-8-19-17(18)11-16(30-19)10-14-5-3-6-15(9-14)22(23,24)25/h3-9,11H,10H2,1-2H3,(H,28,29)
InChIKeyHXPUNMDJNZQDCN-UHFFFAOYSA-N
MW414.38 g/mol
LogP5.54
Rot. Bonds4

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

3,5-dimethyl-1-[2-[[3-(trifluoromethyl)phenyl]methyl]-1-benzofuran-4-yl]pyrazole-4-carboxylic acid (PubChem CID 70922382) has the molecular formula C22H17F3N2O3 and a molecular weight of 414.38 g/mol. Its IUPAC name is 3,5-dimethyl-1-[2-[[3-(trifluoromethyl)phenyl]methyl]-1-benzofuran-4-yl]pyrazole-4-carboxylic acid.

Molecular Properties

Compound Name3,5-dimethyl-1-[2-[[3-(trifluoromethyl)phenyl]methyl]-1-benzofuran-4-yl]pyrazole-4-carboxylic acid
PubChem CID70922382
Molecular FormulaC22H17F3N2O3
Molecular Weight414.38 g/mol
Exact Mass414.12
IUPAC Name3,5-dimethyl-1-[2-[[3-(trifluoromethyl)phenyl]methyl]-1-benzofuran-4-yl]pyrazole-4-carboxylic acid
SMILESCc1nn(-c2cccc3oc(Cc4cccc(C(F)(F)F)c4)cc23)c(C)c1C(=O)O
InChIInChI=1S/C22H17F3N2O3/c1-12-20(21(28)29)13(2)27(26-12)18-7-4-8-19-17(18)11-16(30-19)10-14-5-3-6-15(9-14)22(23,24)25/h3-9,11H,10H2,1-2H3,(H,28,29)
InChIKeyHXPUNMDJNZQDCN-UHFFFAOYSA-N
XLogP5.54
TPSA68.26 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500414.38
LogP ≤ 55.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

4,4,5,5-tetramethyl-2-[2-[[3-(trifluoromethyl)phenyl]methyl]-1-benzofuran-4-yl]-1,3,2-dioxaborolane
CID 68552876
5-[[3-(trifluoromethyl)phenyl]methyl]furan-2-carboxylic acid
CID 90399964
2-[3,5-dimethyl-1-[3-(trifluoromethyl)phenyl]pyrazol-4-yl]-2-oxoacetate
CID 7131608
1-(4-fluorophenyl)-3,5-dimethyl-N-[[3-(trifluoromethyl)phenyl]methyl]pyrazole-4-carboxamide
CID 25492307
tert-butyl N-[2-[[3-[2-[[3-(trifluoromethyl)phenyl]methyl]-1-benzofuran-4-yl]benzoyl]amino]acetyl]carbamate
CID 59193874
2-methyl-4-[[3-(trifluoromethyl)phenyl]methyl]-1,3-thiazole-5-carboxylic acid
CID 149120957
ethyl 1-[2-[[3-fluoro-5-(trifluoromethyl)phenyl]methyl]indazol-4-yl]-3,5-dimethylpyrazole-4-carboxylate
CID 70922656
7-bromo-4-fluoro-2-[[3-(trifluoromethyl)phenyl]methyl]-1-benzofuran
CID 68551147
2,5-dichloro-4-[[3-(trifluoromethyl)phenyl]methyl]thiophene-3-carboxylic acid
CID 45140788
N-[2-(methanesulfonamido)ethyl]-3-[2-[[3-(trifluoromethyl)phenyl]methyl]-1-benzofuran-4-yl]benzamide
CID 59194056
1,3-dimethyl-5-[3-(trifluoromethyl)phenoxy]pyrazole-4-carboxylic acid
CID 2774290
N-[(3-chlorophenyl)methyl]-2-[3,5-dimethyl-1-[3-(trifluoromethyl)phenyl]pyrazol-4-yl]-N-methyl-2-oxoacetamide
CID 24545214

Frequently Asked Questions

What is the IUPAC name of 3,5-dimethyl-1-[2-[[3-(trifluoromethyl)phenyl]methyl]-1-benzofuran-4-yl]pyrazole-4-carboxylic acid?
The IUPAC name of 3,5-dimethyl-1-[2-[[3-(trifluoromethyl)phenyl]methyl]-1-benzofuran-4-yl]pyrazole-4-carboxylic acid (CID 70922382) is 3,5-dimethyl-1-[2-[[3-(trifluoromethyl)phenyl]methyl]-1-benzofuran-4-yl]pyrazole-4-carboxylic acid.
What is the SMILES notation for 3,5-dimethyl-1-[2-[[3-(trifluoromethyl)phenyl]methyl]-1-benzofuran-4-yl]pyrazole-4-carboxylic acid?
The canonical SMILES for 3,5-dimethyl-1-[2-[[3-(trifluoromethyl)phenyl]methyl]-1-benzofuran-4-yl]pyrazole-4-carboxylic acid is Cc1nn(-c2cccc3oc(Cc4cccc(C(F)(F)F)c4)cc23)c(C)c1C(=O)O.
What is the InChIKey of 3,5-dimethyl-1-[2-[[3-(trifluoromethyl)phenyl]methyl]-1-benzofuran-4-yl]pyrazole-4-carboxylic acid?
The InChIKey is HXPUNMDJNZQDCN-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H17F3N2O3/c1-12-20(21(28)29)13(2)27(26-12)18-7-4-8-19-17(18)11-16(30-19)10-14-5-3-6-15(9-14)22(23,24)25/h3-9,11H,10H2,1-2H3,(H,28,29).
What are the key properties of 3,5-dimethyl-1-[2-[[3-(trifluoromethyl)phenyl]methyl]-1-benzofuran-4-yl]pyrazole-4-carboxylic acid?
3,5-dimethyl-1-[2-[[3-(trifluoromethyl)phenyl]methyl]-1-benzofuran-4-yl]pyrazole-4-carboxylic acid has a molecular weight of 414.38 g/mol, XLogP of 5.54, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3,5-dimethyl-1-[2-[[3-(trifluoromethyl)phenyl]methyl]-1-benzofuran-4-yl]pyrazole-4-carboxylic acid is sourced from PubChem (CID 70922382), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).