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

C18H16ClF6N5OS — CID 19006069

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

N-(3-aminopropyl)-5-(trifluoromethyl)-1-[4-[3-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]pyrazole-4-carboxamide;hydrochloride (PubChem CID 19006069) has the molecular formula C18H16ClF6N5OS and a molecular weight of 499.87 g/mol. Its IUPAC name is N-(3-aminopropyl)-5-(trifluoromethyl)-1-[4-[3-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]pyrazole-4-carboxamide;hydrochloride.

Molecular Properties

• Compound Name: N-(3-aminopropyl)-5-(trifluoromethyl)-1-[4-[3-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]pyrazole-4-carboxamide;hydrochloride
• PubChem CID: 19006069
• Molecular Formula: C18H16ClF6N5OS
• Molecular Weight: 499.87 g/mol
• Exact Mass: 499.07
• IUPAC Name: N-(3-aminopropyl)-5-(trifluoromethyl)-1-[4-[3-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]pyrazole-4-carboxamide;hydrochloride
• SMILES: Cl.NCCCNC(=O)c1cnn(-c2nc(-c3cccc(C(F)(F)F)c3)cs2)c1C(F)(F)F
• InChI: InChI=1S/C18H15F6N5OS.ClH/c19-17(20,21)11-4-1-3-10(7-11)13-9-31-16(28-13)29-14(18(22,23)24)12(8-27-29)15(30)26-6-2-5-25;/h1,3-4,7-9H,2,5-6,25H2,(H,26,30);1H
• InChIKey: NZXYSSSPZGQVFP-UHFFFAOYSA-N
• XLogP: 4.53
• TPSA: 85.83 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	499.87
LogP ≤ 5	4.53
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-(3-aminopropyl)-5-(trifluoromethyl)-1-[4-[3-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]pyrazole-4-carboxamide;hydrochloride?

The IUPAC name of N-(3-aminopropyl)-5-(trifluoromethyl)-1-[4-[3-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]pyrazole-4-carboxamide;hydrochloride (CID 19006069) is N-(3-aminopropyl)-5-(trifluoromethyl)-1-[4-[3-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]pyrazole-4-carboxamide;hydrochloride.

What is the SMILES notation for N-(3-aminopropyl)-5-(trifluoromethyl)-1-[4-[3-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]pyrazole-4-carboxamide;hydrochloride?

The canonical SMILES for N-(3-aminopropyl)-5-(trifluoromethyl)-1-[4-[3-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]pyrazole-4-carboxamide;hydrochloride is Cl.NCCCNC(=O)c1cnn(-c2nc(-c3cccc(C(F)(F)F)c3)cs2)c1C(F)(F)F.

What is the InChIKey of N-(3-aminopropyl)-5-(trifluoromethyl)-1-[4-[3-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]pyrazole-4-carboxamide;hydrochloride?

The InChIKey is NZXYSSSPZGQVFP-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15F6N5OS.ClH/c19-17(20,21)11-4-1-3-10(7-11)13-9-31-16(28-13)29-14(18(22,23)24)12(8-27-29)15(30)26-6-2-5-25;/h1,3-4,7-9H,2,5-6,25H2,(H,26,30);1H.

What are the key properties of N-(3-aminopropyl)-5-(trifluoromethyl)-1-[4-[3-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]pyrazole-4-carboxamide;hydrochloride?

N-(3-aminopropyl)-5-(trifluoromethyl)-1-[4-[3-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]pyrazole-4-carboxamide;hydrochloride has a molecular weight of 499.87 g/mol, XLogP of 4.53, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-(3-aminopropyl)-5-(trifluoromethyl)-1-[4-[3-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]pyrazole-4-carboxamide;hydrochloride is sourced from PubChem (CID 19006069), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).