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

C21H24F3N5OS — CID 10478966

IUPACN-[3-(diethylamino)propyl]-1-(4-phenyl-1,3-thiazol-2-yl)-5-(trifluoromethyl)pyrazole-4-carboxamide
SMILESCCN(CC)CCCNC(=O)c1cnn(-c2nc(-c3ccccc3)cs2)c1C(F)(F)F
InChIInChI=1S/C21H24F3N5OS/c1-3-28(4-2)12-8-11-25-19(30)16-13-26-29(18(16)21(22,23)24)20-27-17(14-31-20)15-9-6-5-7-10-15/h5-7,9-10,13-14H,3-4,8,11-12H2,1-2H3,(H,25,30)
InChIKeyUAUCQXCTBXUMAS-UHFFFAOYSA-N
MW451.52 g/mol
LogP4.48
Rot. Bonds9

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

N-[3-(diethylamino)propyl]-1-(4-phenyl-1,3-thiazol-2-yl)-5-(trifluoromethyl)pyrazole-4-carboxamide (PubChem CID 10478966) has the molecular formula C21H24F3N5OS and a molecular weight of 451.52 g/mol. Its IUPAC name is N-[3-(diethylamino)propyl]-1-(4-phenyl-1,3-thiazol-2-yl)-5-(trifluoromethyl)pyrazole-4-carboxamide.

Molecular Properties

Compound NameN-[3-(diethylamino)propyl]-1-(4-phenyl-1,3-thiazol-2-yl)-5-(trifluoromethyl)pyrazole-4-carboxamide
PubChem CID10478966
Molecular FormulaC21H24F3N5OS
Molecular Weight451.52 g/mol
Exact Mass451.17
IUPAC NameN-[3-(diethylamino)propyl]-1-(4-phenyl-1,3-thiazol-2-yl)-5-(trifluoromethyl)pyrazole-4-carboxamide
SMILESCCN(CC)CCCNC(=O)c1cnn(-c2nc(-c3ccccc3)cs2)c1C(F)(F)F
InChIInChI=1S/C21H24F3N5OS/c1-3-28(4-2)12-8-11-25-19(30)16-13-26-29(18(16)21(22,23)24)20-27-17(14-31-20)15-9-6-5-7-10-15/h5-7,9-10,13-14H,3-4,8,11-12H2,1-2H3,(H,25,30)
InChIKeyUAUCQXCTBXUMAS-UHFFFAOYSA-N
XLogP4.48
TPSA63.05 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.52
LogP ≤ 54.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[3-(diethylamino)propyl]-1-(4-phenyl-1,3-thiazol-2-yl)-5-(trifluoromethyl)pyrazole-4-carboxamide?
The IUPAC name of N-[3-(diethylamino)propyl]-1-(4-phenyl-1,3-thiazol-2-yl)-5-(trifluoromethyl)pyrazole-4-carboxamide (CID 10478966) is N-[3-(diethylamino)propyl]-1-(4-phenyl-1,3-thiazol-2-yl)-5-(trifluoromethyl)pyrazole-4-carboxamide.
What is the SMILES notation for N-[3-(diethylamino)propyl]-1-(4-phenyl-1,3-thiazol-2-yl)-5-(trifluoromethyl)pyrazole-4-carboxamide?
The canonical SMILES for N-[3-(diethylamino)propyl]-1-(4-phenyl-1,3-thiazol-2-yl)-5-(trifluoromethyl)pyrazole-4-carboxamide is CCN(CC)CCCNC(=O)c1cnn(-c2nc(-c3ccccc3)cs2)c1C(F)(F)F.
What is the InChIKey of N-[3-(diethylamino)propyl]-1-(4-phenyl-1,3-thiazol-2-yl)-5-(trifluoromethyl)pyrazole-4-carboxamide?
The InChIKey is UAUCQXCTBXUMAS-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24F3N5OS/c1-3-28(4-2)12-8-11-25-19(30)16-13-26-29(18(16)21(22,23)24)20-27-17(14-31-20)15-9-6-5-7-10-15/h5-7,9-10,13-14H,3-4,8,11-12H2,1-2H3,(H,25,30).
What are the key properties of N-[3-(diethylamino)propyl]-1-(4-phenyl-1,3-thiazol-2-yl)-5-(trifluoromethyl)pyrazole-4-carboxamide?
N-[3-(diethylamino)propyl]-1-(4-phenyl-1,3-thiazol-2-yl)-5-(trifluoromethyl)pyrazole-4-carboxamide has a molecular weight of 451.52 g/mol, XLogP of 4.48, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(diethylamino)propyl]-1-(4-phenyl-1,3-thiazol-2-yl)-5-(trifluoromethyl)pyrazole-4-carboxamide is sourced from PubChem (CID 10478966), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).