1-tert-butyl-N-(2-methyl-1,3-thiazol-5-yl)-5-(trifluoromethyl)pyrazole-4-carboxamide

C13H15F3N4OS — CID 138992268

IUPAC1-tert-butyl-N-(2-methyl-1,3-thiazol-5-yl)-5-(trifluoromethyl)pyrazole-4-carboxamide
SMILESCc1ncc(NC(=O)c2cnn(C(C)(C)C)c2C(F)(F)F)s1
InChIInChI=1S/C13H15F3N4OS/c1-7-17-6-9(22-7)19-11(21)8-5-18-20(12(2,3)4)10(8)13(14,15)16/h5-6H,1-4H3,(H,19,21)
InChIKeyHFXHDCDQHRJCHD-UHFFFAOYSA-N
MW332.35 g/mol
LogP3.67
Rot. Bonds2

About 1-tert-butyl-N-(2-methyl-1,3-thiazol-5-yl)-5-(trifluoromethyl)pyrazole-4-carboxamide

1-tert-butyl-N-(2-methyl-1,3-thiazol-5-yl)-5-(trifluoromethyl)pyrazole-4-carboxamide (PubChem CID 138992268) has the molecular formula C13H15F3N4OS and a molecular weight of 332.35 g/mol. Its IUPAC name is 1-tert-butyl-N-(2-methyl-1,3-thiazol-5-yl)-5-(trifluoromethyl)pyrazole-4-carboxamide.

Molecular Properties

Compound Name1-tert-butyl-N-(2-methyl-1,3-thiazol-5-yl)-5-(trifluoromethyl)pyrazole-4-carboxamide
PubChem CID138992268
Molecular FormulaC13H15F3N4OS
Molecular Weight332.35 g/mol
Exact Mass332.09
IUPAC Name1-tert-butyl-N-(2-methyl-1,3-thiazol-5-yl)-5-(trifluoromethyl)pyrazole-4-carboxamide
SMILESCc1ncc(NC(=O)c2cnn(C(C)(C)C)c2C(F)(F)F)s1
InChIInChI=1S/C13H15F3N4OS/c1-7-17-6-9(22-7)19-11(21)8-5-18-20(12(2,3)4)10(8)13(14,15)16/h5-6H,1-4H3,(H,19,21)
InChIKeyHFXHDCDQHRJCHD-UHFFFAOYSA-N
XLogP3.67
TPSA59.81 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.35
LogP ≤ 53.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-tert-butyl-N-(2-methyl-1,3-thiazol-5-yl)-5-(trifluoromethyl)pyrazole-4-carboxamide?
The IUPAC name of 1-tert-butyl-N-(2-methyl-1,3-thiazol-5-yl)-5-(trifluoromethyl)pyrazole-4-carboxamide (CID 138992268) is 1-tert-butyl-N-(2-methyl-1,3-thiazol-5-yl)-5-(trifluoromethyl)pyrazole-4-carboxamide.
What is the SMILES notation for 1-tert-butyl-N-(2-methyl-1,3-thiazol-5-yl)-5-(trifluoromethyl)pyrazole-4-carboxamide?
The canonical SMILES for 1-tert-butyl-N-(2-methyl-1,3-thiazol-5-yl)-5-(trifluoromethyl)pyrazole-4-carboxamide is Cc1ncc(NC(=O)c2cnn(C(C)(C)C)c2C(F)(F)F)s1.
What is the InChIKey of 1-tert-butyl-N-(2-methyl-1,3-thiazol-5-yl)-5-(trifluoromethyl)pyrazole-4-carboxamide?
The InChIKey is HFXHDCDQHRJCHD-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15F3N4OS/c1-7-17-6-9(22-7)19-11(21)8-5-18-20(12(2,3)4)10(8)13(14,15)16/h5-6H,1-4H3,(H,19,21).
What are the key properties of 1-tert-butyl-N-(2-methyl-1,3-thiazol-5-yl)-5-(trifluoromethyl)pyrazole-4-carboxamide?
1-tert-butyl-N-(2-methyl-1,3-thiazol-5-yl)-5-(trifluoromethyl)pyrazole-4-carboxamide has a molecular weight of 332.35 g/mol, XLogP of 3.67, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-tert-butyl-N-(2-methyl-1,3-thiazol-5-yl)-5-(trifluoromethyl)pyrazole-4-carboxamide is sourced from PubChem (CID 138992268), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).