5-[4-cyclobutyl-1-methyl-5-[[1-(trifluoromethyl)cyclopropanecarbonyl]amino]pyrazol-3-yl]-1,3-thiazole-2-carboxylic acid

C17H17F3N4O3S — CID 169169536

IUPAC5-[4-cyclobutyl-1-methyl-5-[[1-(trifluoromethyl)cyclopropanecarbonyl]amino]pyrazol-3-yl]-1,3-thiazole-2-carboxylic acid
SMILESCn1nc(-c2cnc(C(=O)O)s2)c(C2CCC2)c1NC(=O)C1(C(F)(F)F)CC1
InChIInChI=1S/C17H17F3N4O3S/c1-24-12(22-15(27)16(5-6-16)17(18,19)20)10(8-3-2-4-8)11(23-24)9-7-21-13(28-9)14(25)26/h7-8H,2-6H2,1H3,(H,22,27)(H,25,26)
InChIKeyXJIAYVMNGBADBI-UHFFFAOYSA-N
MW414.41 g/mol
LogP3.79
Rot. Bonds5

About 5-[4-cyclobutyl-1-methyl-5-[[1-(trifluoromethyl)cyclopropanecarbonyl]amino]pyrazol-3-yl]-1,3-thiazole-2-carboxylic acid

5-[4-cyclobutyl-1-methyl-5-[[1-(trifluoromethyl)cyclopropanecarbonyl]amino]pyrazol-3-yl]-1,3-thiazole-2-carboxylic acid (PubChem CID 169169536) has the molecular formula C17H17F3N4O3S and a molecular weight of 414.41 g/mol. Its IUPAC name is 5-[4-cyclobutyl-1-methyl-5-[[1-(trifluoromethyl)cyclopropanecarbonyl]amino]pyrazol-3-yl]-1,3-thiazole-2-carboxylic acid.

Molecular Properties

Compound Name5-[4-cyclobutyl-1-methyl-5-[[1-(trifluoromethyl)cyclopropanecarbonyl]amino]pyrazol-3-yl]-1,3-thiazole-2-carboxylic acid
PubChem CID169169536
Molecular FormulaC17H17F3N4O3S
Molecular Weight414.41 g/mol
Exact Mass414.10
IUPAC Name5-[4-cyclobutyl-1-methyl-5-[[1-(trifluoromethyl)cyclopropanecarbonyl]amino]pyrazol-3-yl]-1,3-thiazole-2-carboxylic acid
SMILESCn1nc(-c2cnc(C(=O)O)s2)c(C2CCC2)c1NC(=O)C1(C(F)(F)F)CC1
InChIInChI=1S/C17H17F3N4O3S/c1-24-12(22-15(27)16(5-6-16)17(18,19)20)10(8-3-2-4-8)11(23-24)9-7-21-13(28-9)14(25)26/h7-8H,2-6H2,1H3,(H,22,27)(H,25,26)
InChIKeyXJIAYVMNGBADBI-UHFFFAOYSA-N
XLogP3.79
TPSA97.11 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.41
LogP ≤ 53.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

N-[4-cyclobutyl-1-methyl-3-[2-(trifluoromethyl)-1,3-thiazol-5-yl]pyrazol-5-yl]-2-[1-(trifluoromethyl)cyclobutyl]acetamide
CID 169169259
N-[4-cyclobutyl-1-methyl-3-[2-(trifluoromethyl)-1,3-thiazol-5-yl]pyrazol-5-yl]-2-[1-(trifluoromethyl)cyclopropyl]acetamide
CID 169169314
N-[3-(2-tert-butyl-1,3-thiazol-5-yl)-4-cyclobutyl-1-methylpyrazol-5-yl]-4,4,4-trifluoro-3,3-dimethylbutanamide
CID 169169329
N-[4-cyclobutyl-1-methyl-3-[2-(trifluoromethyl)-1,3-thiazol-5-yl]pyrazol-5-yl]-1-(trifluoromethyl)cyclopropane-1-carboxamide
CID 169169411
N-[4-cyclobutyl-1-methyl-3-[2-(trifluoromethyl)-1,3-thiazol-5-yl]pyrazol-5-yl]-2-(oxetan-3-yl)acetamide
CID 169169440
N-[3-(2-tert-butyl-1,3-thiazol-5-yl)-4-cyclobutyl-1-methylpyrazol-5-yl]-3,3-difluorocyclobutane-1-carboxamide
CID 169169583
N-[4-cyclobutyl-1-methyl-3-(2-phenyl-1,3-thiazol-5-yl)pyrazol-5-yl]-2-[1-(trifluoromethyl)cyclopropyl]acetamide
CID 169169618
N-[4-cyclobutyl-1-methyl-3-[2-(trifluoromethyl)-1,3-thiazol-5-yl]pyrazol-5-yl]-4,4,4-trifluoro-3,3-dimethylbutanamide
CID 169169620
N-[3-(2-tert-butyl-1,3-thiazol-5-yl)-4-cyclobutyl-1-methylpyrazol-5-yl]-2-[1-(trifluoromethyl)cyclopropyl]acetamide
CID 169169662
N-[4-cyclobutyl-5-(2,4-dimethyl-1,3-thiazol-5-yl)-1-methylpyrazol-3-yl]-1-(trifluoromethyl)cyclopropane-1-carboxamide
CID 169169667
N-[4-cyclobutyl-1-methyl-5-[2-(trifluoromethyl)-1,3-thiazol-5-yl]pyrazol-3-yl]-4,4,4-trifluoro-3,3-dimethylbutanamide
CID 169169687
N-[4-cyclobutyl-1-methyl-5-[2-(trifluoromethyl)-1,3-thiazol-5-yl]pyrazol-3-yl]-2-[1-(trifluoromethyl)cyclopropyl]acetamide
CID 169169702

Frequently Asked Questions

What is the IUPAC name of 5-[4-cyclobutyl-1-methyl-5-[[1-(trifluoromethyl)cyclopropanecarbonyl]amino]pyrazol-3-yl]-1,3-thiazole-2-carboxylic acid?
The IUPAC name of 5-[4-cyclobutyl-1-methyl-5-[[1-(trifluoromethyl)cyclopropanecarbonyl]amino]pyrazol-3-yl]-1,3-thiazole-2-carboxylic acid (CID 169169536) is 5-[4-cyclobutyl-1-methyl-5-[[1-(trifluoromethyl)cyclopropanecarbonyl]amino]pyrazol-3-yl]-1,3-thiazole-2-carboxylic acid.
What is the SMILES notation for 5-[4-cyclobutyl-1-methyl-5-[[1-(trifluoromethyl)cyclopropanecarbonyl]amino]pyrazol-3-yl]-1,3-thiazole-2-carboxylic acid?
The canonical SMILES for 5-[4-cyclobutyl-1-methyl-5-[[1-(trifluoromethyl)cyclopropanecarbonyl]amino]pyrazol-3-yl]-1,3-thiazole-2-carboxylic acid is Cn1nc(-c2cnc(C(=O)O)s2)c(C2CCC2)c1NC(=O)C1(C(F)(F)F)CC1.
What is the InChIKey of 5-[4-cyclobutyl-1-methyl-5-[[1-(trifluoromethyl)cyclopropanecarbonyl]amino]pyrazol-3-yl]-1,3-thiazole-2-carboxylic acid?
The InChIKey is XJIAYVMNGBADBI-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17F3N4O3S/c1-24-12(22-15(27)16(5-6-16)17(18,19)20)10(8-3-2-4-8)11(23-24)9-7-21-13(28-9)14(25)26/h7-8H,2-6H2,1H3,(H,22,27)(H,25,26).
What are the key properties of 5-[4-cyclobutyl-1-methyl-5-[[1-(trifluoromethyl)cyclopropanecarbonyl]amino]pyrazol-3-yl]-1,3-thiazole-2-carboxylic acid?
5-[4-cyclobutyl-1-methyl-5-[[1-(trifluoromethyl)cyclopropanecarbonyl]amino]pyrazol-3-yl]-1,3-thiazole-2-carboxylic acid has a molecular weight of 414.41 g/mol, XLogP of 3.79, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-cyclobutyl-1-methyl-5-[[1-(trifluoromethyl)cyclopropanecarbonyl]amino]pyrazol-3-yl]-1,3-thiazole-2-carboxylic acid is sourced from PubChem (CID 169169536), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).