ethane;4-[3-[[6-[3-pyridin-3-yl-5-(trifluoromethyl)pyrazol-1-yl]pyridazin-3-yl]carbamoyl]phenyl]benzoic acid

C29H23F3N6O3 — CID 143484283

About ethane;4-[3-[[6-[3-pyridin-3-yl-5-(trifluoromethyl)pyrazol-1-yl]pyridazin-3-yl]carbamoyl]phenyl]benzoic acid

ethane;4-[3-[[6-[3-pyridin-3-yl-5-(trifluoromethyl)pyrazol-1-yl]pyridazin-3-yl]carbamoyl]phenyl]benzoic acid (PubChem CID 143484283) has the molecular formula C29H23F3N6O3 and a molecular weight of 560.54 g/mol. Its IUPAC name is ethane;4-[3-[[6-[3-pyridin-3-yl-5-(trifluoromethyl)pyrazol-1-yl]pyridazin-3-yl]carbamoyl]phenyl]benzoic acid.

Molecular Properties

• Compound Name: ethane;4-[3-[[6-[3-pyridin-3-yl-5-(trifluoromethyl)pyrazol-1-yl]pyridazin-3-yl]carbamoyl]phenyl]benzoic acid
• PubChem CID: 143484283
• Molecular Formula: C29H23F3N6O3
• Molecular Weight: 560.54 g/mol
• Exact Mass: 560.18
• IUPAC Name: ethane;4-[3-[[6-[3-pyridin-3-yl-5-(trifluoromethyl)pyrazol-1-yl]pyridazin-3-yl]carbamoyl]phenyl]benzoic acid
• SMILES: CC.O=C(O)c1ccc(-c2cccc(C(=O)Nc3ccc(-n4nc(-c5cccnc5)cc4C(F)(F)F)nn3)c2)cc1
• InChI: InChI=1S/C27H17F3N6O3.C2H6/c28-27(29,30)22-14-21(20-5-2-12-31-15-20)35-36(22)24-11-10-23(33-34-24)32-25(37)19-4-1-3-18(13-19)16-6-8-17(9-7-16)26(38)39;1-2/h1-15H,(H,38,39)(H,32,33,37);1-2H3
• InChIKey: NJUHJZWDIYCCDK-UHFFFAOYSA-N
• XLogP: 6.39
• TPSA: 122.89 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	560.54
LogP ≤ 5	6.39
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of ethane;4-[3-[[6-[3-pyridin-3-yl-5-(trifluoromethyl)pyrazol-1-yl]pyridazin-3-yl]carbamoyl]phenyl]benzoic acid?

The IUPAC name of ethane;4-[3-[[6-[3-pyridin-3-yl-5-(trifluoromethyl)pyrazol-1-yl]pyridazin-3-yl]carbamoyl]phenyl]benzoic acid (CID 143484283) is ethane;4-[3-[[6-[3-pyridin-3-yl-5-(trifluoromethyl)pyrazol-1-yl]pyridazin-3-yl]carbamoyl]phenyl]benzoic acid.

What is the SMILES notation for ethane;4-[3-[[6-[3-pyridin-3-yl-5-(trifluoromethyl)pyrazol-1-yl]pyridazin-3-yl]carbamoyl]phenyl]benzoic acid?

The canonical SMILES for ethane;4-[3-[[6-[3-pyridin-3-yl-5-(trifluoromethyl)pyrazol-1-yl]pyridazin-3-yl]carbamoyl]phenyl]benzoic acid is CC.O=C(O)c1ccc(-c2cccc(C(=O)Nc3ccc(-n4nc(-c5cccnc5)cc4C(F)(F)F)nn3)c2)cc1.

What is the InChIKey of ethane;4-[3-[[6-[3-pyridin-3-yl-5-(trifluoromethyl)pyrazol-1-yl]pyridazin-3-yl]carbamoyl]phenyl]benzoic acid?

The InChIKey is NJUHJZWDIYCCDK-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H17F3N6O3.C2H6/c28-27(29,30)22-14-21(20-5-2-12-31-15-20)35-36(22)24-11-10-23(33-34-24)32-25(37)19-4-1-3-18(13-19)16-6-8-17(9-7-16)26(38)39;1-2/h1-15H,(H,38,39)(H,32,33,37);1-2H3.

What are the key properties of ethane;4-[3-[[6-[3-pyridin-3-yl-5-(trifluoromethyl)pyrazol-1-yl]pyridazin-3-yl]carbamoyl]phenyl]benzoic acid?

ethane;4-[3-[[6-[3-pyridin-3-yl-5-(trifluoromethyl)pyrazol-1-yl]pyridazin-3-yl]carbamoyl]phenyl]benzoic acid has a molecular weight of 560.54 g/mol, XLogP of 6.39, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for ethane;4-[3-[[6-[3-pyridin-3-yl-5-(trifluoromethyl)pyrazol-1-yl]pyridazin-3-yl]carbamoyl]phenyl]benzoic acid is sourced from PubChem (CID 143484283), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).