4-chloro-5-[1-[[2-(difluoromethyl)phenyl]methyl]-3-[(4-methylpiperazin-1-yl)methyl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]-2-(oxan-2-yl)pyridazin-3-one

C29H36ClF2N7O2 — CID 138471755

About 4-chloro-5-[1-[[2-(difluoromethyl)phenyl]methyl]-3-[(4-methylpiperazin-1-yl)methyl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]-2-(oxan-2-yl)pyridazin-3-one

4-chloro-5-[1-[[2-(difluoromethyl)phenyl]methyl]-3-[(4-methylpiperazin-1-yl)methyl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]-2-(oxan-2-yl)pyridazin-3-one (PubChem CID 138471755) has the molecular formula C29H36ClF2N7O2 and a molecular weight of 588.10 g/mol. Its IUPAC name is 4-chloro-5-[1-[[2-(difluoromethyl)phenyl]methyl]-3-[(4-methylpiperazin-1-yl)methyl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]-2-(oxan-2-yl)pyridazin-3-one.

Molecular Properties

• Compound Name: 4-chloro-5-[1-[[2-(difluoromethyl)phenyl]methyl]-3-[(4-methylpiperazin-1-yl)methyl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]-2-(oxan-2-yl)pyridazin-3-one
• PubChem CID: 138471755
• Molecular Formula: C29H36ClF2N7O2
• Molecular Weight: 588.10 g/mol
• Exact Mass: 587.26
• IUPAC Name: 4-chloro-5-[1-[[2-(difluoromethyl)phenyl]methyl]-3-[(4-methylpiperazin-1-yl)methyl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]-2-(oxan-2-yl)pyridazin-3-one
• SMILES: CN1CCN(Cc2nn(Cc3ccccc3C(F)F)c3c2CN(c2cnn(C4CCCCO4)c(=O)c2Cl)CC3)CC1
• InChI: InChI=1S/C29H36ClF2N7O2/c1-35-11-13-36(14-12-35)19-23-22-18-37(25-16-33-39(29(40)27(25)30)26-8-4-5-15-41-26)10-9-24(22)38(34-23)17-20-6-2-3-7-21(20)28(31)32/h2-3,6-7,16,26,28H,4-5,8-15,17-19H2,1H3
• InChIKey: NSBWRMYJCNXPRG-UHFFFAOYSA-N
• XLogP: 4.09
• TPSA: 71.66 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	588.10
LogP ≤ 5	4.09
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 4-chloro-5-[1-[[2-(difluoromethyl)phenyl]methyl]-3-[(4-methylpiperazin-1-yl)methyl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]-2-(oxan-2-yl)pyridazin-3-one?

The IUPAC name of 4-chloro-5-[1-[[2-(difluoromethyl)phenyl]methyl]-3-[(4-methylpiperazin-1-yl)methyl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]-2-(oxan-2-yl)pyridazin-3-one (CID 138471755) is 4-chloro-5-[1-[[2-(difluoromethyl)phenyl]methyl]-3-[(4-methylpiperazin-1-yl)methyl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]-2-(oxan-2-yl)pyridazin-3-one.

What is the SMILES notation for 4-chloro-5-[1-[[2-(difluoromethyl)phenyl]methyl]-3-[(4-methylpiperazin-1-yl)methyl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]-2-(oxan-2-yl)pyridazin-3-one?

The canonical SMILES for 4-chloro-5-[1-[[2-(difluoromethyl)phenyl]methyl]-3-[(4-methylpiperazin-1-yl)methyl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]-2-(oxan-2-yl)pyridazin-3-one is CN1CCN(Cc2nn(Cc3ccccc3C(F)F)c3c2CN(c2cnn(C4CCCCO4)c(=O)c2Cl)CC3)CC1.

What is the InChIKey of 4-chloro-5-[1-[[2-(difluoromethyl)phenyl]methyl]-3-[(4-methylpiperazin-1-yl)methyl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]-2-(oxan-2-yl)pyridazin-3-one?

The InChIKey is NSBWRMYJCNXPRG-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H36ClF2N7O2/c1-35-11-13-36(14-12-35)19-23-22-18-37(25-16-33-39(29(40)27(25)30)26-8-4-5-15-41-26)10-9-24(22)38(34-23)17-20-6-2-3-7-21(20)28(31)32/h2-3,6-7,16,26,28H,4-5,8-15,17-19H2,1H3.

What are the key properties of 4-chloro-5-[1-[[2-(difluoromethyl)phenyl]methyl]-3-[(4-methylpiperazin-1-yl)methyl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]-2-(oxan-2-yl)pyridazin-3-one?

4-chloro-5-[1-[[2-(difluoromethyl)phenyl]methyl]-3-[(4-methylpiperazin-1-yl)methyl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]-2-(oxan-2-yl)pyridazin-3-one has a molecular weight of 588.10 g/mol, XLogP of 4.09, 7 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 4-chloro-5-[1-[[2-(difluoromethyl)phenyl]methyl]-3-[(4-methylpiperazin-1-yl)methyl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]-2-(oxan-2-yl)pyridazin-3-one is sourced from PubChem (CID 138471755), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).