4-methyl-2-[2-methyl-4-[[4-propan-2-yl-1-[2-(trifluoromethoxy)phenyl]pyrazol-5-yl]methoxy]phenyl]-1,3-thiazole-5-carboxylic acid

C26H24F3N3O4S — CID 24780512

IUPAC4-methyl-2-[2-methyl-4-[[4-propan-2-yl-1-[2-(trifluoromethoxy)phenyl]pyrazol-5-yl]methoxy]phenyl]-1,3-thiazole-5-carboxylic acid
SMILESCc1cc(OCc2c(C(C)C)cnn2-c2ccccc2OC(F)(F)F)ccc1-c1nc(C)c(C(=O)O)s1
InChIInChI=1S/C26H24F3N3O4S/c1-14(2)19-12-30-32(20-7-5-6-8-22(20)36-26(27,28)29)21(19)13-35-17-9-10-18(15(3)11-17)24-31-16(4)23(37-24)25(33)34/h5-12,14H,13H2,1-4H3,(H,33,34)
InChIKeyNEXRZLRNZNTMOZ-UHFFFAOYSA-N
MW531.56 g/mol
LogP6.91
Rot. Bonds8

About 4-methyl-2-[2-methyl-4-[[4-propan-2-yl-1-[2-(trifluoromethoxy)phenyl]pyrazol-5-yl]methoxy]phenyl]-1,3-thiazole-5-carboxylic acid

4-methyl-2-[2-methyl-4-[[4-propan-2-yl-1-[2-(trifluoromethoxy)phenyl]pyrazol-5-yl]methoxy]phenyl]-1,3-thiazole-5-carboxylic acid (PubChem CID 24780512) has the molecular formula C26H24F3N3O4S and a molecular weight of 531.56 g/mol. Its IUPAC name is 4-methyl-2-[2-methyl-4-[[4-propan-2-yl-1-[2-(trifluoromethoxy)phenyl]pyrazol-5-yl]methoxy]phenyl]-1,3-thiazole-5-carboxylic acid.

Molecular Properties

Compound Name4-methyl-2-[2-methyl-4-[[4-propan-2-yl-1-[2-(trifluoromethoxy)phenyl]pyrazol-5-yl]methoxy]phenyl]-1,3-thiazole-5-carboxylic acid
PubChem CID24780512
Molecular FormulaC26H24F3N3O4S
Molecular Weight531.56 g/mol
Exact Mass531.14
IUPAC Name4-methyl-2-[2-methyl-4-[[4-propan-2-yl-1-[2-(trifluoromethoxy)phenyl]pyrazol-5-yl]methoxy]phenyl]-1,3-thiazole-5-carboxylic acid
SMILESCc1cc(OCc2c(C(C)C)cnn2-c2ccccc2OC(F)(F)F)ccc1-c1nc(C)c(C(=O)O)s1
InChIInChI=1S/C26H24F3N3O4S/c1-14(2)19-12-30-32(20-7-5-6-8-22(20)36-26(27,28)29)21(19)13-35-17-9-10-18(15(3)11-17)24-31-16(4)23(37-24)25(33)34/h5-12,14H,13H2,1-4H3,(H,33,34)
InChIKeyNEXRZLRNZNTMOZ-UHFFFAOYSA-N
XLogP6.91
TPSA86.47 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500531.56
LogP ≤ 56.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 4-methyl-2-[2-methyl-4-[[4-propan-2-yl-1-[2-(trifluoromethoxy)phenyl]pyrazol-5-yl]methoxy]phenyl]-1,3-thiazole-5-carboxylic acid?
The IUPAC name of 4-methyl-2-[2-methyl-4-[[4-propan-2-yl-1-[2-(trifluoromethoxy)phenyl]pyrazol-5-yl]methoxy]phenyl]-1,3-thiazole-5-carboxylic acid (CID 24780512) is 4-methyl-2-[2-methyl-4-[[4-propan-2-yl-1-[2-(trifluoromethoxy)phenyl]pyrazol-5-yl]methoxy]phenyl]-1,3-thiazole-5-carboxylic acid.
What is the SMILES notation for 4-methyl-2-[2-methyl-4-[[4-propan-2-yl-1-[2-(trifluoromethoxy)phenyl]pyrazol-5-yl]methoxy]phenyl]-1,3-thiazole-5-carboxylic acid?
The canonical SMILES for 4-methyl-2-[2-methyl-4-[[4-propan-2-yl-1-[2-(trifluoromethoxy)phenyl]pyrazol-5-yl]methoxy]phenyl]-1,3-thiazole-5-carboxylic acid is Cc1cc(OCc2c(C(C)C)cnn2-c2ccccc2OC(F)(F)F)ccc1-c1nc(C)c(C(=O)O)s1.
What is the InChIKey of 4-methyl-2-[2-methyl-4-[[4-propan-2-yl-1-[2-(trifluoromethoxy)phenyl]pyrazol-5-yl]methoxy]phenyl]-1,3-thiazole-5-carboxylic acid?
The InChIKey is NEXRZLRNZNTMOZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H24F3N3O4S/c1-14(2)19-12-30-32(20-7-5-6-8-22(20)36-26(27,28)29)21(19)13-35-17-9-10-18(15(3)11-17)24-31-16(4)23(37-24)25(33)34/h5-12,14H,13H2,1-4H3,(H,33,34).
What are the key properties of 4-methyl-2-[2-methyl-4-[[4-propan-2-yl-1-[2-(trifluoromethoxy)phenyl]pyrazol-5-yl]methoxy]phenyl]-1,3-thiazole-5-carboxylic acid?
4-methyl-2-[2-methyl-4-[[4-propan-2-yl-1-[2-(trifluoromethoxy)phenyl]pyrazol-5-yl]methoxy]phenyl]-1,3-thiazole-5-carboxylic acid has a molecular weight of 531.56 g/mol, XLogP of 6.91, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-2-[2-methyl-4-[[4-propan-2-yl-1-[2-(trifluoromethoxy)phenyl]pyrazol-5-yl]methoxy]phenyl]-1,3-thiazole-5-carboxylic acid is sourced from PubChem (CID 24780512), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).