2-[[[2-[3,5-dimethyl-1-(2,2,2-trifluoroethyl)pyrazol-4-yl]acetyl]amino]methyl]-1,3-thiazole-4-carboxylic acid

C14H15F3N4O3S — CID 120527131

IUPAC2-[[[2-[3,5-dimethyl-1-(2,2,2-trifluoroethyl)pyrazol-4-yl]acetyl]amino]methyl]-1,3-thiazole-4-carboxylic acid
SMILESCc1nn(CC(F)(F)F)c(C)c1CC(=O)NCc1nc(C(=O)O)cs1
InChIInChI=1S/C14H15F3N4O3S/c1-7-9(8(2)21(20-7)6-14(15,16)17)3-11(22)18-4-12-19-10(5-25-12)13(23)24/h5H,3-4,6H2,1-2H3,(H,18,22)(H,23,24)
InChIKeyDXZQCSXBFGETDX-UHFFFAOYSA-N
MW376.36 g/mol
LogP2.08
Rot. Bonds6

About 2-[[[2-[3,5-dimethyl-1-(2,2,2-trifluoroethyl)pyrazol-4-yl]acetyl]amino]methyl]-1,3-thiazole-4-carboxylic acid

2-[[[2-[3,5-dimethyl-1-(2,2,2-trifluoroethyl)pyrazol-4-yl]acetyl]amino]methyl]-1,3-thiazole-4-carboxylic acid (PubChem CID 120527131) has the molecular formula C14H15F3N4O3S and a molecular weight of 376.36 g/mol. Its IUPAC name is 2-[[[2-[3,5-dimethyl-1-(2,2,2-trifluoroethyl)pyrazol-4-yl]acetyl]amino]methyl]-1,3-thiazole-4-carboxylic acid.

Molecular Properties

Compound Name2-[[[2-[3,5-dimethyl-1-(2,2,2-trifluoroethyl)pyrazol-4-yl]acetyl]amino]methyl]-1,3-thiazole-4-carboxylic acid
PubChem CID120527131
Molecular FormulaC14H15F3N4O3S
Molecular Weight376.36 g/mol
Exact Mass376.08
IUPAC Name2-[[[2-[3,5-dimethyl-1-(2,2,2-trifluoroethyl)pyrazol-4-yl]acetyl]amino]methyl]-1,3-thiazole-4-carboxylic acid
SMILESCc1nn(CC(F)(F)F)c(C)c1CC(=O)NCc1nc(C(=O)O)cs1
InChIInChI=1S/C14H15F3N4O3S/c1-7-9(8(2)21(20-7)6-14(15,16)17)3-11(22)18-4-12-19-10(5-25-12)13(23)24/h5H,3-4,6H2,1-2H3,(H,18,22)(H,23,24)
InChIKeyDXZQCSXBFGETDX-UHFFFAOYSA-N
XLogP2.08
TPSA97.11 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.36
LogP ≤ 52.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

2-[(4,4,4-trifluorobutanoylamino)methyl]-1,3-thiazole-4-carboxylic acid
CID 66379100
2-[3,5-dimethyl-1-(2,2,2-trifluoroethyl)pyrazol-4-yl]-N-[(5-methyl-3-pyridinyl)methyl]acetamide
CID 75394845
6-[[2-[3,5-dimethyl-1-(2,2,2-trifluoroethyl)pyrazol-4-yl]acetyl]amino]hexanoic acid
CID 120522589
2-[[(2,2,2-trifluoroacetyl)amino]methyl]-1,3-thiazole-4-carboxylic acid
CID 66381434
2-[3,5-dimethyl-1-(2,2,2-trifluoroethyl)pyrazol-4-yl]-N-[(2-methylpropan-2-yl)oxy]acetamide
CID 84594659
3-[[2-[3,5-dimethyl-1-(2,2,2-trifluoroethyl)pyrazol-4-yl]acetyl]amino]butanoic acid
CID 120522821
2-[[(2-butylsulfanylacetyl)amino]methyl]-1,3-thiazole-4-carboxylic acid
CID 66381427
1-[[2-[3,5-dimethyl-1-(2,2,2-trifluoroethyl)pyrazol-4-yl]acetyl]amino]cyclopropane-1-carboxylic acid
CID 120530603
2-[3,5-dimethyl-1-(2,2,2-trifluoroethyl)pyrazol-4-yl]-N-(1,3,5-trimethylpyrazol-4-yl)acetamide
CID 154740009
2-[[(2-acetamidoacetyl)amino]methyl]-1,3-thiazole-4-carboxylic acid
CID 66380091
2-[1-(4-fluorophenyl)-3,5-dimethylpyrazol-4-yl]-N-[(4-methyl-1,3-thiazol-2-yl)methyl]acetamide
CID 47048127
2-[[2-[3,5-dimethyl-1-(2,2,2-trifluoroethyl)pyrazol-4-yl]acetyl]amino]-N,N,2-trimethylpropanamide
CID 75436467

Frequently Asked Questions

What is the IUPAC name of 2-[[[2-[3,5-dimethyl-1-(2,2,2-trifluoroethyl)pyrazol-4-yl]acetyl]amino]methyl]-1,3-thiazole-4-carboxylic acid?
The IUPAC name of 2-[[[2-[3,5-dimethyl-1-(2,2,2-trifluoroethyl)pyrazol-4-yl]acetyl]amino]methyl]-1,3-thiazole-4-carboxylic acid (CID 120527131) is 2-[[[2-[3,5-dimethyl-1-(2,2,2-trifluoroethyl)pyrazol-4-yl]acetyl]amino]methyl]-1,3-thiazole-4-carboxylic acid.
What is the SMILES notation for 2-[[[2-[3,5-dimethyl-1-(2,2,2-trifluoroethyl)pyrazol-4-yl]acetyl]amino]methyl]-1,3-thiazole-4-carboxylic acid?
The canonical SMILES for 2-[[[2-[3,5-dimethyl-1-(2,2,2-trifluoroethyl)pyrazol-4-yl]acetyl]amino]methyl]-1,3-thiazole-4-carboxylic acid is Cc1nn(CC(F)(F)F)c(C)c1CC(=O)NCc1nc(C(=O)O)cs1.
What is the InChIKey of 2-[[[2-[3,5-dimethyl-1-(2,2,2-trifluoroethyl)pyrazol-4-yl]acetyl]amino]methyl]-1,3-thiazole-4-carboxylic acid?
The InChIKey is DXZQCSXBFGETDX-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15F3N4O3S/c1-7-9(8(2)21(20-7)6-14(15,16)17)3-11(22)18-4-12-19-10(5-25-12)13(23)24/h5H,3-4,6H2,1-2H3,(H,18,22)(H,23,24).
What are the key properties of 2-[[[2-[3,5-dimethyl-1-(2,2,2-trifluoroethyl)pyrazol-4-yl]acetyl]amino]methyl]-1,3-thiazole-4-carboxylic acid?
2-[[[2-[3,5-dimethyl-1-(2,2,2-trifluoroethyl)pyrazol-4-yl]acetyl]amino]methyl]-1,3-thiazole-4-carboxylic acid has a molecular weight of 376.36 g/mol, XLogP of 2.08, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[[2-[3,5-dimethyl-1-(2,2,2-trifluoroethyl)pyrazol-4-yl]acetyl]amino]methyl]-1,3-thiazole-4-carboxylic acid is sourced from PubChem (CID 120527131), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).