4-[3-[3,4-bis(difluoromethoxy)-N-(pyridin-3-ylmethyl)anilino]phenyl]-1,2-dihydropyrazol-3-one

C23H18F4N4O3 — CID 143922495

About 4-[3-[3,4-bis(difluoromethoxy)-N-(pyridin-3-ylmethyl)anilino]phenyl]-1,2-dihydropyrazol-3-one

4-[3-[3,4-bis(difluoromethoxy)-N-(pyridin-3-ylmethyl)anilino]phenyl]-1,2-dihydropyrazol-3-one (PubChem CID 143922495) has the molecular formula C23H18F4N4O3 and a molecular weight of 474.41 g/mol. Its IUPAC name is 4-[3-[3,4-bis(difluoromethoxy)-N-(pyridin-3-ylmethyl)anilino]phenyl]-1,2-dihydropyrazol-3-one.

Molecular Properties

• Compound Name: 4-[3-[3,4-bis(difluoromethoxy)-N-(pyridin-3-ylmethyl)anilino]phenyl]-1,2-dihydropyrazol-3-one
• PubChem CID: 143922495
• Molecular Formula: C23H18F4N4O3
• Molecular Weight: 474.41 g/mol
• Exact Mass: 474.13
• IUPAC Name: 4-[3-[3,4-bis(difluoromethoxy)-N-(pyridin-3-ylmethyl)anilino]phenyl]-1,2-dihydropyrazol-3-one
• SMILES: O=c1[nH][nH]cc1-c1cccc(N(Cc2cccnc2)c2ccc(OC(F)F)c(OC(F)F)c2)c1
• InChI: InChI=1S/C23H18F4N4O3/c24-22(25)33-19-7-6-17(10-20(19)34-23(26)27)31(13-14-3-2-8-28-11-14)16-5-1-4-15(9-16)18-12-29-30-21(18)32/h1-12,22-23H,13H2,(H2,29,30,32)
• InChIKey: JSAWJKOEALHVNU-UHFFFAOYSA-N
• XLogP: 5.31
• TPSA: 83.24 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 9
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	474.41
LogP ≤ 5	5.31
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'dyes5A(27)', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-[3-[3,4-bis(difluoromethoxy)-N-(pyridin-3-ylmethyl)anilino]phenyl]-1,2-dihydropyrazol-3-one?

The IUPAC name of 4-[3-[3,4-bis(difluoromethoxy)-N-(pyridin-3-ylmethyl)anilino]phenyl]-1,2-dihydropyrazol-3-one (CID 143922495) is 4-[3-[3,4-bis(difluoromethoxy)-N-(pyridin-3-ylmethyl)anilino]phenyl]-1,2-dihydropyrazol-3-one.

What is the SMILES notation for 4-[3-[3,4-bis(difluoromethoxy)-N-(pyridin-3-ylmethyl)anilino]phenyl]-1,2-dihydropyrazol-3-one?

The canonical SMILES for 4-[3-[3,4-bis(difluoromethoxy)-N-(pyridin-3-ylmethyl)anilino]phenyl]-1,2-dihydropyrazol-3-one is O=c1[nH][nH]cc1-c1cccc(N(Cc2cccnc2)c2ccc(OC(F)F)c(OC(F)F)c2)c1.

What is the InChIKey of 4-[3-[3,4-bis(difluoromethoxy)-N-(pyridin-3-ylmethyl)anilino]phenyl]-1,2-dihydropyrazol-3-one?

The InChIKey is JSAWJKOEALHVNU-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H18F4N4O3/c24-22(25)33-19-7-6-17(10-20(19)34-23(26)27)31(13-14-3-2-8-28-11-14)16-5-1-4-15(9-16)18-12-29-30-21(18)32/h1-12,22-23H,13H2,(H2,29,30,32).

What are the key properties of 4-[3-[3,4-bis(difluoromethoxy)-N-(pyridin-3-ylmethyl)anilino]phenyl]-1,2-dihydropyrazol-3-one?

4-[3-[3,4-bis(difluoromethoxy)-N-(pyridin-3-ylmethyl)anilino]phenyl]-1,2-dihydropyrazol-3-one has a molecular weight of 474.41 g/mol, XLogP of 5.31, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[3-[3,4-bis(difluoromethoxy)-N-(pyridin-3-ylmethyl)anilino]phenyl]-1,2-dihydropyrazol-3-one is sourced from PubChem (CID 143922495), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).