N-[(4,5-dimethyl-1,3-thiazol-2-yl)-(2-methylphenyl)methyl]-1-methyl-3-(trifluoromethyl)pyrazole-4-carboxamide

C19H19F3N4OS — CID 170554012

IUPACN-[(4,5-dimethyl-1,3-thiazol-2-yl)-(2-methylphenyl)methyl]-1-methyl-3-(trifluoromethyl)pyrazole-4-carboxamide
SMILESCc1ccccc1C(NC(=O)c1cn(C)nc1C(F)(F)F)c1nc(C)c(C)s1
InChIInChI=1S/C19H19F3N4OS/c1-10-7-5-6-8-13(10)15(18-23-11(2)12(3)28-18)24-17(27)14-9-26(4)25-16(14)19(20,21)22/h5-9,15H,1-4H3,(H,24,27)
InChIKeySYMHSBSLHOUDTO-UHFFFAOYSA-N
MW408.45 g/mol
LogP4.34
Rot. Bonds4

About N-[(4,5-dimethyl-1,3-thiazol-2-yl)-(2-methylphenyl)methyl]-1-methyl-3-(trifluoromethyl)pyrazole-4-carboxamide

N-[(4,5-dimethyl-1,3-thiazol-2-yl)-(2-methylphenyl)methyl]-1-methyl-3-(trifluoromethyl)pyrazole-4-carboxamide (PubChem CID 170554012) has the molecular formula C19H19F3N4OS and a molecular weight of 408.45 g/mol. Its IUPAC name is N-[(4,5-dimethyl-1,3-thiazol-2-yl)-(2-methylphenyl)methyl]-1-methyl-3-(trifluoromethyl)pyrazole-4-carboxamide.

Molecular Properties

Compound NameN-[(4,5-dimethyl-1,3-thiazol-2-yl)-(2-methylphenyl)methyl]-1-methyl-3-(trifluoromethyl)pyrazole-4-carboxamide
PubChem CID170554012
Molecular FormulaC19H19F3N4OS
Molecular Weight408.45 g/mol
Exact Mass408.12
IUPAC NameN-[(4,5-dimethyl-1,3-thiazol-2-yl)-(2-methylphenyl)methyl]-1-methyl-3-(trifluoromethyl)pyrazole-4-carboxamide
SMILESCc1ccccc1C(NC(=O)c1cn(C)nc1C(F)(F)F)c1nc(C)c(C)s1
InChIInChI=1S/C19H19F3N4OS/c1-10-7-5-6-8-13(10)15(18-23-11(2)12(3)28-18)24-17(27)14-9-26(4)25-16(14)19(20,21)22/h5-9,15H,1-4H3,(H,24,27)
InChIKeySYMHSBSLHOUDTO-UHFFFAOYSA-N
XLogP4.34
TPSA59.81 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.45
LogP ≤ 54.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[(4,5-dimethyl-1,3-thiazol-2-yl)-(2-methylphenyl)methyl]-1-methyl-3-(trifluoromethyl)pyrazole-4-carboxamide?
The IUPAC name of N-[(4,5-dimethyl-1,3-thiazol-2-yl)-(2-methylphenyl)methyl]-1-methyl-3-(trifluoromethyl)pyrazole-4-carboxamide (CID 170554012) is N-[(4,5-dimethyl-1,3-thiazol-2-yl)-(2-methylphenyl)methyl]-1-methyl-3-(trifluoromethyl)pyrazole-4-carboxamide.
What is the SMILES notation for N-[(4,5-dimethyl-1,3-thiazol-2-yl)-(2-methylphenyl)methyl]-1-methyl-3-(trifluoromethyl)pyrazole-4-carboxamide?
The canonical SMILES for N-[(4,5-dimethyl-1,3-thiazol-2-yl)-(2-methylphenyl)methyl]-1-methyl-3-(trifluoromethyl)pyrazole-4-carboxamide is Cc1ccccc1C(NC(=O)c1cn(C)nc1C(F)(F)F)c1nc(C)c(C)s1.
What is the InChIKey of N-[(4,5-dimethyl-1,3-thiazol-2-yl)-(2-methylphenyl)methyl]-1-methyl-3-(trifluoromethyl)pyrazole-4-carboxamide?
The InChIKey is SYMHSBSLHOUDTO-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19F3N4OS/c1-10-7-5-6-8-13(10)15(18-23-11(2)12(3)28-18)24-17(27)14-9-26(4)25-16(14)19(20,21)22/h5-9,15H,1-4H3,(H,24,27).
What are the key properties of N-[(4,5-dimethyl-1,3-thiazol-2-yl)-(2-methylphenyl)methyl]-1-methyl-3-(trifluoromethyl)pyrazole-4-carboxamide?
N-[(4,5-dimethyl-1,3-thiazol-2-yl)-(2-methylphenyl)methyl]-1-methyl-3-(trifluoromethyl)pyrazole-4-carboxamide has a molecular weight of 408.45 g/mol, XLogP of 4.34, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4,5-dimethyl-1,3-thiazol-2-yl)-(2-methylphenyl)methyl]-1-methyl-3-(trifluoromethyl)pyrazole-4-carboxamide is sourced from PubChem (CID 170554012), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).