6-[4-[3-[4-(3-hydroxyphenyl)pyrazol-1-yl]-5-(trifluoromethyl)benzoyl]piperazin-1-yl]-N-(2,2,2-trifluoroethyl)pyridazine-3-carboxamide

C28H23F6N7O3 — CID 178064581

About 6-[4-[3-[4-(3-hydroxyphenyl)pyrazol-1-yl]-5-(trifluoromethyl)benzoyl]piperazin-1-yl]-N-(2,2,2-trifluoroethyl)pyridazine-3-carboxamide

6-[4-[3-[4-(3-hydroxyphenyl)pyrazol-1-yl]-5-(trifluoromethyl)benzoyl]piperazin-1-yl]-N-(2,2,2-trifluoroethyl)pyridazine-3-carboxamide (PubChem CID 178064581) has the molecular formula C28H23F6N7O3 and a molecular weight of 619.53 g/mol. Its IUPAC name is 6-[4-[3-[4-(3-hydroxyphenyl)pyrazol-1-yl]-5-(trifluoromethyl)benzoyl]piperazin-1-yl]-N-(2,2,2-trifluoroethyl)pyridazine-3-carboxamide.

Molecular Properties

• Compound Name: 6-[4-[3-[4-(3-hydroxyphenyl)pyrazol-1-yl]-5-(trifluoromethyl)benzoyl]piperazin-1-yl]-N-(2,2,2-trifluoroethyl)pyridazine-3-carboxamide
• PubChem CID: 178064581
• Molecular Formula: C28H23F6N7O3
• Molecular Weight: 619.53 g/mol
• Exact Mass: 619.18
• IUPAC Name: 6-[4-[3-[4-(3-hydroxyphenyl)pyrazol-1-yl]-5-(trifluoromethyl)benzoyl]piperazin-1-yl]-N-(2,2,2-trifluoroethyl)pyridazine-3-carboxamide
• SMILES: O=C(NCC(F)(F)F)c1ccc(N2CCN(C(=O)c3cc(-n4cc(-c5cccc(O)c5)cn4)cc(C(F)(F)F)c3)CC2)nn1
• InChI: InChI=1S/C28H23F6N7O3/c29-27(30,31)16-35-25(43)23-4-5-24(38-37-23)39-6-8-40(9-7-39)26(44)18-10-20(28(32,33)34)13-21(11-18)41-15-19(14-36-41)17-2-1-3-22(42)12-17/h1-5,10-15,42H,6-9,16H2,(H,35,43)
• InChIKey: VTDAHXASDJRHDJ-UHFFFAOYSA-N
• XLogP: 4.31
• TPSA: 116.48 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	619.53
LogP ≤ 5	4.31
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 6-[4-[3-[4-(3-hydroxyphenyl)pyrazol-1-yl]-5-(trifluoromethyl)benzoyl]piperazin-1-yl]-N-(2,2,2-trifluoroethyl)pyridazine-3-carboxamide?

The IUPAC name of 6-[4-[3-[4-(3-hydroxyphenyl)pyrazol-1-yl]-5-(trifluoromethyl)benzoyl]piperazin-1-yl]-N-(2,2,2-trifluoroethyl)pyridazine-3-carboxamide (CID 178064581) is 6-[4-[3-[4-(3-hydroxyphenyl)pyrazol-1-yl]-5-(trifluoromethyl)benzoyl]piperazin-1-yl]-N-(2,2,2-trifluoroethyl)pyridazine-3-carboxamide.

What is the SMILES notation for 6-[4-[3-[4-(3-hydroxyphenyl)pyrazol-1-yl]-5-(trifluoromethyl)benzoyl]piperazin-1-yl]-N-(2,2,2-trifluoroethyl)pyridazine-3-carboxamide?

The canonical SMILES for 6-[4-[3-[4-(3-hydroxyphenyl)pyrazol-1-yl]-5-(trifluoromethyl)benzoyl]piperazin-1-yl]-N-(2,2,2-trifluoroethyl)pyridazine-3-carboxamide is O=C(NCC(F)(F)F)c1ccc(N2CCN(C(=O)c3cc(-n4cc(-c5cccc(O)c5)cn4)cc(C(F)(F)F)c3)CC2)nn1.

What is the InChIKey of 6-[4-[3-[4-(3-hydroxyphenyl)pyrazol-1-yl]-5-(trifluoromethyl)benzoyl]piperazin-1-yl]-N-(2,2,2-trifluoroethyl)pyridazine-3-carboxamide?

The InChIKey is VTDAHXASDJRHDJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H23F6N7O3/c29-27(30,31)16-35-25(43)23-4-5-24(38-37-23)39-6-8-40(9-7-39)26(44)18-10-20(28(32,33)34)13-21(11-18)41-15-19(14-36-41)17-2-1-3-22(42)12-17/h1-5,10-15,42H,6-9,16H2,(H,35,43).

What are the key properties of 6-[4-[3-[4-(3-hydroxyphenyl)pyrazol-1-yl]-5-(trifluoromethyl)benzoyl]piperazin-1-yl]-N-(2,2,2-trifluoroethyl)pyridazine-3-carboxamide?

6-[4-[3-[4-(3-hydroxyphenyl)pyrazol-1-yl]-5-(trifluoromethyl)benzoyl]piperazin-1-yl]-N-(2,2,2-trifluoroethyl)pyridazine-3-carboxamide has a molecular weight of 619.53 g/mol, XLogP of 4.31, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[4-[3-[4-(3-hydroxyphenyl)pyrazol-1-yl]-5-(trifluoromethyl)benzoyl]piperazin-1-yl]-N-(2,2,2-trifluoroethyl)pyridazine-3-carboxamide is sourced from PubChem (CID 178064581), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).