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

C21H15F3N4OS — CID 90448875

IUPAC1-phenyl-N-[5-[[4-(trifluoromethyl)phenyl]methyl]-1,3-thiazol-2-yl]pyrazole-3-carboxamide
SMILESO=C(Nc1ncc(Cc2ccc(C(F)(F)F)cc2)s1)c1ccn(-c2ccccc2)n1
InChIInChI=1S/C21H15F3N4OS/c22-21(23,24)15-8-6-14(7-9-15)12-17-13-25-20(30-17)26-19(29)18-10-11-28(27-18)16-4-2-1-3-5-16/h1-11,13H,12H2,(H,25,26,29)
InChIKeyJLSOBCBNHFDXHH-UHFFFAOYSA-N
MW428.44 g/mol
LogP5.19
Rot. Bonds5

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

1-phenyl-N-[5-[[4-(trifluoromethyl)phenyl]methyl]-1,3-thiazol-2-yl]pyrazole-3-carboxamide (PubChem CID 90448875) has the molecular formula C21H15F3N4OS and a molecular weight of 428.44 g/mol. Its IUPAC name is 1-phenyl-N-[5-[[4-(trifluoromethyl)phenyl]methyl]-1,3-thiazol-2-yl]pyrazole-3-carboxamide.

Molecular Properties

Compound Name1-phenyl-N-[5-[[4-(trifluoromethyl)phenyl]methyl]-1,3-thiazol-2-yl]pyrazole-3-carboxamide
PubChem CID90448875
Molecular FormulaC21H15F3N4OS
Molecular Weight428.44 g/mol
Exact Mass428.09
IUPAC Name1-phenyl-N-[5-[[4-(trifluoromethyl)phenyl]methyl]-1,3-thiazol-2-yl]pyrazole-3-carboxamide
SMILESO=C(Nc1ncc(Cc2ccc(C(F)(F)F)cc2)s1)c1ccn(-c2ccccc2)n1
InChIInChI=1S/C21H15F3N4OS/c22-21(23,24)15-8-6-14(7-9-15)12-17-13-25-20(30-17)26-19(29)18-10-11-28(27-18)16-4-2-1-3-5-16/h1-11,13H,12H2,(H,25,26,29)
InChIKeyJLSOBCBNHFDXHH-UHFFFAOYSA-N
XLogP5.19
TPSA59.81 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500428.44
LogP ≤ 55.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-phenyl-N-[5-[[4-(trifluoromethyl)phenyl]methyl]-1,3-thiazol-2-yl]pyrazole-3-carboxamide?
The IUPAC name of 1-phenyl-N-[5-[[4-(trifluoromethyl)phenyl]methyl]-1,3-thiazol-2-yl]pyrazole-3-carboxamide (CID 90448875) is 1-phenyl-N-[5-[[4-(trifluoromethyl)phenyl]methyl]-1,3-thiazol-2-yl]pyrazole-3-carboxamide.
What is the SMILES notation for 1-phenyl-N-[5-[[4-(trifluoromethyl)phenyl]methyl]-1,3-thiazol-2-yl]pyrazole-3-carboxamide?
The canonical SMILES for 1-phenyl-N-[5-[[4-(trifluoromethyl)phenyl]methyl]-1,3-thiazol-2-yl]pyrazole-3-carboxamide is O=C(Nc1ncc(Cc2ccc(C(F)(F)F)cc2)s1)c1ccn(-c2ccccc2)n1.
What is the InChIKey of 1-phenyl-N-[5-[[4-(trifluoromethyl)phenyl]methyl]-1,3-thiazol-2-yl]pyrazole-3-carboxamide?
The InChIKey is JLSOBCBNHFDXHH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H15F3N4OS/c22-21(23,24)15-8-6-14(7-9-15)12-17-13-25-20(30-17)26-19(29)18-10-11-28(27-18)16-4-2-1-3-5-16/h1-11,13H,12H2,(H,25,26,29).
What are the key properties of 1-phenyl-N-[5-[[4-(trifluoromethyl)phenyl]methyl]-1,3-thiazol-2-yl]pyrazole-3-carboxamide?
1-phenyl-N-[5-[[4-(trifluoromethyl)phenyl]methyl]-1,3-thiazol-2-yl]pyrazole-3-carboxamide has a molecular weight of 428.44 g/mol, XLogP of 5.19, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-phenyl-N-[5-[[4-(trifluoromethyl)phenyl]methyl]-1,3-thiazol-2-yl]pyrazole-3-carboxamide is sourced from PubChem (CID 90448875), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).