5-[2-methyl-4-[[4-propan-2-yl-1-[2-(trifluoromethoxy)phenyl]pyrazol-5-yl]methoxy]phenyl]thiophene-2-carboxylic acid

C26H23F3N2O4S — CID 24780511

IUPAC5-[2-methyl-4-[[4-propan-2-yl-1-[2-(trifluoromethoxy)phenyl]pyrazol-5-yl]methoxy]phenyl]thiophene-2-carboxylic acid
SMILESCc1cc(OCc2c(C(C)C)cnn2-c2ccccc2OC(F)(F)F)ccc1-c1ccc(C(=O)O)s1
InChIInChI=1S/C26H23F3N2O4S/c1-15(2)19-13-30-31(20-6-4-5-7-22(20)35-26(27,28)29)21(19)14-34-17-8-9-18(16(3)12-17)23-10-11-24(36-23)25(32)33/h4-13,15H,14H2,1-3H3,(H,32,33)
InChIKeyZLSHXKXFGGKERO-UHFFFAOYSA-N
MW516.54 g/mol
LogP7.21
Rot. Bonds8

About 5-[2-methyl-4-[[4-propan-2-yl-1-[2-(trifluoromethoxy)phenyl]pyrazol-5-yl]methoxy]phenyl]thiophene-2-carboxylic acid

5-[2-methyl-4-[[4-propan-2-yl-1-[2-(trifluoromethoxy)phenyl]pyrazol-5-yl]methoxy]phenyl]thiophene-2-carboxylic acid (PubChem CID 24780511) has the molecular formula C26H23F3N2O4S and a molecular weight of 516.54 g/mol. Its IUPAC name is 5-[2-methyl-4-[[4-propan-2-yl-1-[2-(trifluoromethoxy)phenyl]pyrazol-5-yl]methoxy]phenyl]thiophene-2-carboxylic acid.

Molecular Properties

Compound Name5-[2-methyl-4-[[4-propan-2-yl-1-[2-(trifluoromethoxy)phenyl]pyrazol-5-yl]methoxy]phenyl]thiophene-2-carboxylic acid
PubChem CID24780511
Molecular FormulaC26H23F3N2O4S
Molecular Weight516.54 g/mol
Exact Mass516.13
IUPAC Name5-[2-methyl-4-[[4-propan-2-yl-1-[2-(trifluoromethoxy)phenyl]pyrazol-5-yl]methoxy]phenyl]thiophene-2-carboxylic acid
SMILESCc1cc(OCc2c(C(C)C)cnn2-c2ccccc2OC(F)(F)F)ccc1-c1ccc(C(=O)O)s1
InChIInChI=1S/C26H23F3N2O4S/c1-15(2)19-13-30-31(20-6-4-5-7-22(20)35-26(27,28)29)21(19)14-34-17-8-9-18(16(3)12-17)23-10-11-24(36-23)25(32)33/h4-13,15H,14H2,1-3H3,(H,32,33)
InChIKeyZLSHXKXFGGKERO-UHFFFAOYSA-N
XLogP7.21
TPSA73.58 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500516.54
LogP ≤ 57.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 5-[2-methyl-4-[[4-propan-2-yl-1-[2-(trifluoromethoxy)phenyl]pyrazol-5-yl]methoxy]phenyl]thiophene-2-carboxylic acid?
The IUPAC name of 5-[2-methyl-4-[[4-propan-2-yl-1-[2-(trifluoromethoxy)phenyl]pyrazol-5-yl]methoxy]phenyl]thiophene-2-carboxylic acid (CID 24780511) is 5-[2-methyl-4-[[4-propan-2-yl-1-[2-(trifluoromethoxy)phenyl]pyrazol-5-yl]methoxy]phenyl]thiophene-2-carboxylic acid.
What is the SMILES notation for 5-[2-methyl-4-[[4-propan-2-yl-1-[2-(trifluoromethoxy)phenyl]pyrazol-5-yl]methoxy]phenyl]thiophene-2-carboxylic acid?
The canonical SMILES for 5-[2-methyl-4-[[4-propan-2-yl-1-[2-(trifluoromethoxy)phenyl]pyrazol-5-yl]methoxy]phenyl]thiophene-2-carboxylic acid is Cc1cc(OCc2c(C(C)C)cnn2-c2ccccc2OC(F)(F)F)ccc1-c1ccc(C(=O)O)s1.
What is the InChIKey of 5-[2-methyl-4-[[4-propan-2-yl-1-[2-(trifluoromethoxy)phenyl]pyrazol-5-yl]methoxy]phenyl]thiophene-2-carboxylic acid?
The InChIKey is ZLSHXKXFGGKERO-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H23F3N2O4S/c1-15(2)19-13-30-31(20-6-4-5-7-22(20)35-26(27,28)29)21(19)14-34-17-8-9-18(16(3)12-17)23-10-11-24(36-23)25(32)33/h4-13,15H,14H2,1-3H3,(H,32,33).
What are the key properties of 5-[2-methyl-4-[[4-propan-2-yl-1-[2-(trifluoromethoxy)phenyl]pyrazol-5-yl]methoxy]phenyl]thiophene-2-carboxylic acid?
5-[2-methyl-4-[[4-propan-2-yl-1-[2-(trifluoromethoxy)phenyl]pyrazol-5-yl]methoxy]phenyl]thiophene-2-carboxylic acid has a molecular weight of 516.54 g/mol, XLogP of 7.21, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-methyl-4-[[4-propan-2-yl-1-[2-(trifluoromethoxy)phenyl]pyrazol-5-yl]methoxy]phenyl]thiophene-2-carboxylic acid is sourced from PubChem (CID 24780511), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).