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

C22H26F3N5OS — CID 10050154

IUPACN-[3-(diethylamino)propyl]-1-[4-(4-methylphenyl)-1,3-thiazol-2-yl]-5-(trifluoromethyl)pyrazole-4-carboxamide
SMILESCCN(CC)CCCNC(=O)c1cnn(-c2nc(-c3ccc(C)cc3)cs2)c1C(F)(F)F
InChIInChI=1S/C22H26F3N5OS/c1-4-29(5-2)12-6-11-26-20(31)17-13-27-30(19(17)22(23,24)25)21-28-18(14-32-21)16-9-7-15(3)8-10-16/h7-10,13-14H,4-6,11-12H2,1-3H3,(H,26,31)
InChIKeyDQOCQURACBJTQT-UHFFFAOYSA-N
MW465.55 g/mol
LogP4.78
Rot. Bonds9

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

N-[3-(diethylamino)propyl]-1-[4-(4-methylphenyl)-1,3-thiazol-2-yl]-5-(trifluoromethyl)pyrazole-4-carboxamide (PubChem CID 10050154) has the molecular formula C22H26F3N5OS and a molecular weight of 465.55 g/mol. Its IUPAC name is N-[3-(diethylamino)propyl]-1-[4-(4-methylphenyl)-1,3-thiazol-2-yl]-5-(trifluoromethyl)pyrazole-4-carboxamide.

Molecular Properties

Compound NameN-[3-(diethylamino)propyl]-1-[4-(4-methylphenyl)-1,3-thiazol-2-yl]-5-(trifluoromethyl)pyrazole-4-carboxamide
PubChem CID10050154
Molecular FormulaC22H26F3N5OS
Molecular Weight465.55 g/mol
Exact Mass465.18
IUPAC NameN-[3-(diethylamino)propyl]-1-[4-(4-methylphenyl)-1,3-thiazol-2-yl]-5-(trifluoromethyl)pyrazole-4-carboxamide
SMILESCCN(CC)CCCNC(=O)c1cnn(-c2nc(-c3ccc(C)cc3)cs2)c1C(F)(F)F
InChIInChI=1S/C22H26F3N5OS/c1-4-29(5-2)12-6-11-26-20(31)17-13-27-30(19(17)22(23,24)25)21-28-18(14-32-21)16-9-7-15(3)8-10-16/h7-10,13-14H,4-6,11-12H2,1-3H3,(H,26,31)
InChIKeyDQOCQURACBJTQT-UHFFFAOYSA-N
XLogP4.78
TPSA63.05 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500465.55
LogP ≤ 54.78
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-(4-methylphenyl)-1,3-thiazol-2-yl]-5-(trifluoromethyl)pyrazole-4-carboxamide?
The IUPAC name of N-[3-(diethylamino)propyl]-1-[4-(4-methylphenyl)-1,3-thiazol-2-yl]-5-(trifluoromethyl)pyrazole-4-carboxamide (CID 10050154) is N-[3-(diethylamino)propyl]-1-[4-(4-methylphenyl)-1,3-thiazol-2-yl]-5-(trifluoromethyl)pyrazole-4-carboxamide.
What is the SMILES notation for N-[3-(diethylamino)propyl]-1-[4-(4-methylphenyl)-1,3-thiazol-2-yl]-5-(trifluoromethyl)pyrazole-4-carboxamide?
The canonical SMILES for N-[3-(diethylamino)propyl]-1-[4-(4-methylphenyl)-1,3-thiazol-2-yl]-5-(trifluoromethyl)pyrazole-4-carboxamide is CCN(CC)CCCNC(=O)c1cnn(-c2nc(-c3ccc(C)cc3)cs2)c1C(F)(F)F.
What is the InChIKey of N-[3-(diethylamino)propyl]-1-[4-(4-methylphenyl)-1,3-thiazol-2-yl]-5-(trifluoromethyl)pyrazole-4-carboxamide?
The InChIKey is DQOCQURACBJTQT-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26F3N5OS/c1-4-29(5-2)12-6-11-26-20(31)17-13-27-30(19(17)22(23,24)25)21-28-18(14-32-21)16-9-7-15(3)8-10-16/h7-10,13-14H,4-6,11-12H2,1-3H3,(H,26,31).
What are the key properties of N-[3-(diethylamino)propyl]-1-[4-(4-methylphenyl)-1,3-thiazol-2-yl]-5-(trifluoromethyl)pyrazole-4-carboxamide?
N-[3-(diethylamino)propyl]-1-[4-(4-methylphenyl)-1,3-thiazol-2-yl]-5-(trifluoromethyl)pyrazole-4-carboxamide has a molecular weight of 465.55 g/mol, XLogP of 4.78, 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-(4-methylphenyl)-1,3-thiazol-2-yl]-5-(trifluoromethyl)pyrazole-4-carboxamide is sourced from PubChem (CID 10050154), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).