3-(2-methylpropyl)-1-(1,3-thiazol-2-yl)-N-[[4-(trifluoromethyl)phenyl]methyl]pyrazole-4-carboxamide

C19H19F3N4OS — CID 134135253

IUPAC3-(2-methylpropyl)-1-(1,3-thiazol-2-yl)-N-[[4-(trifluoromethyl)phenyl]methyl]pyrazole-4-carboxamide
SMILESCC(C)Cc1nn(-c2nccs2)cc1C(=O)NCc1ccc(C(F)(F)F)cc1
InChIInChI=1S/C19H19F3N4OS/c1-12(2)9-16-15(11-26(25-16)18-23-7-8-28-18)17(27)24-10-13-3-5-14(6-4-13)19(20,21)22/h3-8,11-12H,9-10H2,1-2H3,(H,24,27)
InChIKeyRYPPHWSEHYREIE-UHFFFAOYSA-N
MW408.45 g/mol
LogP4.48
Rot. Bonds6

About 3-(2-methylpropyl)-1-(1,3-thiazol-2-yl)-N-[[4-(trifluoromethyl)phenyl]methyl]pyrazole-4-carboxamide

3-(2-methylpropyl)-1-(1,3-thiazol-2-yl)-N-[[4-(trifluoromethyl)phenyl]methyl]pyrazole-4-carboxamide (PubChem CID 134135253) has the molecular formula C19H19F3N4OS and a molecular weight of 408.45 g/mol. Its IUPAC name is 3-(2-methylpropyl)-1-(1,3-thiazol-2-yl)-N-[[4-(trifluoromethyl)phenyl]methyl]pyrazole-4-carboxamide.

Molecular Properties

Compound Name3-(2-methylpropyl)-1-(1,3-thiazol-2-yl)-N-[[4-(trifluoromethyl)phenyl]methyl]pyrazole-4-carboxamide
PubChem CID134135253
Molecular FormulaC19H19F3N4OS
Molecular Weight408.45 g/mol
Exact Mass408.12
IUPAC Name3-(2-methylpropyl)-1-(1,3-thiazol-2-yl)-N-[[4-(trifluoromethyl)phenyl]methyl]pyrazole-4-carboxamide
SMILESCC(C)Cc1nn(-c2nccs2)cc1C(=O)NCc1ccc(C(F)(F)F)cc1
InChIInChI=1S/C19H19F3N4OS/c1-12(2)9-16-15(11-26(25-16)18-23-7-8-28-18)17(27)24-10-13-3-5-14(6-4-13)19(20,21)22/h3-8,11-12H,9-10H2,1-2H3,(H,24,27)
InChIKeyRYPPHWSEHYREIE-UHFFFAOYSA-N
XLogP4.48
TPSA59.81 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.45
LogP ≤ 54.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-(2-methylpropyl)-1-(1,3-thiazol-2-yl)-N-[[4-(trifluoromethyl)phenyl]methyl]pyrazole-4-carboxamide?
The IUPAC name of 3-(2-methylpropyl)-1-(1,3-thiazol-2-yl)-N-[[4-(trifluoromethyl)phenyl]methyl]pyrazole-4-carboxamide (CID 134135253) is 3-(2-methylpropyl)-1-(1,3-thiazol-2-yl)-N-[[4-(trifluoromethyl)phenyl]methyl]pyrazole-4-carboxamide.
What is the SMILES notation for 3-(2-methylpropyl)-1-(1,3-thiazol-2-yl)-N-[[4-(trifluoromethyl)phenyl]methyl]pyrazole-4-carboxamide?
The canonical SMILES for 3-(2-methylpropyl)-1-(1,3-thiazol-2-yl)-N-[[4-(trifluoromethyl)phenyl]methyl]pyrazole-4-carboxamide is CC(C)Cc1nn(-c2nccs2)cc1C(=O)NCc1ccc(C(F)(F)F)cc1.
What is the InChIKey of 3-(2-methylpropyl)-1-(1,3-thiazol-2-yl)-N-[[4-(trifluoromethyl)phenyl]methyl]pyrazole-4-carboxamide?
The InChIKey is RYPPHWSEHYREIE-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19F3N4OS/c1-12(2)9-16-15(11-26(25-16)18-23-7-8-28-18)17(27)24-10-13-3-5-14(6-4-13)19(20,21)22/h3-8,11-12H,9-10H2,1-2H3,(H,24,27).
What are the key properties of 3-(2-methylpropyl)-1-(1,3-thiazol-2-yl)-N-[[4-(trifluoromethyl)phenyl]methyl]pyrazole-4-carboxamide?
3-(2-methylpropyl)-1-(1,3-thiazol-2-yl)-N-[[4-(trifluoromethyl)phenyl]methyl]pyrazole-4-carboxamide has a molecular weight of 408.45 g/mol, XLogP of 4.48, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-methylpropyl)-1-(1,3-thiazol-2-yl)-N-[[4-(trifluoromethyl)phenyl]methyl]pyrazole-4-carboxamide is sourced from PubChem (CID 134135253), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).