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

C21H23ClF3N5OS — CID 10254830

IUPAC1-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]-N-[3-(diethylamino)propyl]-5-(trifluoromethyl)pyrazole-4-carboxamide
SMILESCCN(CC)CCCNC(=O)c1cnn(-c2nc(-c3ccc(Cl)cc3)cs2)c1C(F)(F)F
InChIInChI=1S/C21H23ClF3N5OS/c1-3-29(4-2)11-5-10-26-19(31)16-12-27-30(18(16)21(23,24)25)20-28-17(13-32-20)14-6-8-15(22)9-7-14/h6-9,12-13H,3-5,10-11H2,1-2H3,(H,26,31)
InChIKeyKOWXUWCQUZURQH-UHFFFAOYSA-N
MW485.96 g/mol
LogP5.13
Rot. Bonds9

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

1-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]-N-[3-(diethylamino)propyl]-5-(trifluoromethyl)pyrazole-4-carboxamide (PubChem CID 10254830) has the molecular formula C21H23ClF3N5OS and a molecular weight of 485.96 g/mol. Its IUPAC name is 1-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]-N-[3-(diethylamino)propyl]-5-(trifluoromethyl)pyrazole-4-carboxamide.

Molecular Properties

Compound Name1-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]-N-[3-(diethylamino)propyl]-5-(trifluoromethyl)pyrazole-4-carboxamide
PubChem CID10254830
Molecular FormulaC21H23ClF3N5OS
Molecular Weight485.96 g/mol
Exact Mass485.13
IUPAC Name1-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]-N-[3-(diethylamino)propyl]-5-(trifluoromethyl)pyrazole-4-carboxamide
SMILESCCN(CC)CCCNC(=O)c1cnn(-c2nc(-c3ccc(Cl)cc3)cs2)c1C(F)(F)F
InChIInChI=1S/C21H23ClF3N5OS/c1-3-29(4-2)11-5-10-26-19(31)16-12-27-30(18(16)21(23,24)25)20-28-17(13-32-20)14-6-8-15(22)9-7-14/h6-9,12-13H,3-5,10-11H2,1-2H3,(H,26,31)
InChIKeyKOWXUWCQUZURQH-UHFFFAOYSA-N
XLogP5.13
TPSA63.05 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500485.96
LogP ≤ 55.13
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 1-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]-N-[3-(diethylamino)propyl]-5-(trifluoromethyl)pyrazole-4-carboxamide?
The IUPAC name of 1-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]-N-[3-(diethylamino)propyl]-5-(trifluoromethyl)pyrazole-4-carboxamide (CID 10254830) is 1-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]-N-[3-(diethylamino)propyl]-5-(trifluoromethyl)pyrazole-4-carboxamide.
What is the SMILES notation for 1-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]-N-[3-(diethylamino)propyl]-5-(trifluoromethyl)pyrazole-4-carboxamide?
The canonical SMILES for 1-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]-N-[3-(diethylamino)propyl]-5-(trifluoromethyl)pyrazole-4-carboxamide is CCN(CC)CCCNC(=O)c1cnn(-c2nc(-c3ccc(Cl)cc3)cs2)c1C(F)(F)F.
What is the InChIKey of 1-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]-N-[3-(diethylamino)propyl]-5-(trifluoromethyl)pyrazole-4-carboxamide?
The InChIKey is KOWXUWCQUZURQH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23ClF3N5OS/c1-3-29(4-2)11-5-10-26-19(31)16-12-27-30(18(16)21(23,24)25)20-28-17(13-32-20)14-6-8-15(22)9-7-14/h6-9,12-13H,3-5,10-11H2,1-2H3,(H,26,31).
What are the key properties of 1-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]-N-[3-(diethylamino)propyl]-5-(trifluoromethyl)pyrazole-4-carboxamide?
1-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]-N-[3-(diethylamino)propyl]-5-(trifluoromethyl)pyrazole-4-carboxamide has a molecular weight of 485.96 g/mol, XLogP of 5.13, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]-N-[3-(diethylamino)propyl]-5-(trifluoromethyl)pyrazole-4-carboxamide is sourced from PubChem (CID 10254830), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).