[4-[5-[(2,5-dichlorophenyl)methyl]-2-[2-methyl-6-(2-methylpropoxy)phenyl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]phenyl]urea

C31H33Cl2N5O2 — CID 139296757

About [4-[5-[(2,5-dichlorophenyl)methyl]-2-[2-methyl-6-(2-methylpropoxy)phenyl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]phenyl]urea

[4-[5-[(2,5-dichlorophenyl)methyl]-2-[2-methyl-6-(2-methylpropoxy)phenyl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]phenyl]urea (PubChem CID 139296757) has the molecular formula C31H33Cl2N5O2 and a molecular weight of 578.54 g/mol. Its IUPAC name is [4-[5-[(2,5-dichlorophenyl)methyl]-2-[2-methyl-6-(2-methylpropoxy)phenyl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]phenyl]urea.

Molecular Properties

• Compound Name: [4-[5-[(2,5-dichlorophenyl)methyl]-2-[2-methyl-6-(2-methylpropoxy)phenyl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]phenyl]urea
• PubChem CID: 139296757
• Molecular Formula: C31H33Cl2N5O2
• Molecular Weight: 578.54 g/mol
• Exact Mass: 577.20
• IUPAC Name: [4-[5-[(2,5-dichlorophenyl)methyl]-2-[2-methyl-6-(2-methylpropoxy)phenyl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]phenyl]urea
• SMILES: Cc1cccc(OCC(C)C)c1-n1nc2c(c1-c1ccc(NC(N)=O)cc1)CN(Cc1cc(Cl)ccc1Cl)CC2
• InChI: InChI=1S/C31H33Cl2N5O2/c1-19(2)18-40-28-6-4-5-20(3)29(28)38-30(21-7-10-24(11-8-21)35-31(34)39)25-17-37(14-13-27(25)36-38)16-22-15-23(32)9-12-26(22)33/h4-12,15,19H,13-14,16-18H2,1-3H3,(H3,34,35,39)
• InChIKey: ZKNFHSIEXTYSMQ-UHFFFAOYSA-N
• XLogP: 7.24
• TPSA: 85.41 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	578.54
LogP ≤ 5	7.24
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of [4-[5-[(2,5-dichlorophenyl)methyl]-2-[2-methyl-6-(2-methylpropoxy)phenyl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]phenyl]urea?

The IUPAC name of [4-[5-[(2,5-dichlorophenyl)methyl]-2-[2-methyl-6-(2-methylpropoxy)phenyl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]phenyl]urea (CID 139296757) is [4-[5-[(2,5-dichlorophenyl)methyl]-2-[2-methyl-6-(2-methylpropoxy)phenyl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]phenyl]urea.

What is the SMILES notation for [4-[5-[(2,5-dichlorophenyl)methyl]-2-[2-methyl-6-(2-methylpropoxy)phenyl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]phenyl]urea?

The canonical SMILES for [4-[5-[(2,5-dichlorophenyl)methyl]-2-[2-methyl-6-(2-methylpropoxy)phenyl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]phenyl]urea is Cc1cccc(OCC(C)C)c1-n1nc2c(c1-c1ccc(NC(N)=O)cc1)CN(Cc1cc(Cl)ccc1Cl)CC2.

What is the InChIKey of [4-[5-[(2,5-dichlorophenyl)methyl]-2-[2-methyl-6-(2-methylpropoxy)phenyl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]phenyl]urea?

The InChIKey is ZKNFHSIEXTYSMQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H33Cl2N5O2/c1-19(2)18-40-28-6-4-5-20(3)29(28)38-30(21-7-10-24(11-8-21)35-31(34)39)25-17-37(14-13-27(25)36-38)16-22-15-23(32)9-12-26(22)33/h4-12,15,19H,13-14,16-18H2,1-3H3,(H3,34,35,39).

What are the key properties of [4-[5-[(2,5-dichlorophenyl)methyl]-2-[2-methyl-6-(2-methylpropoxy)phenyl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]phenyl]urea?

[4-[5-[(2,5-dichlorophenyl)methyl]-2-[2-methyl-6-(2-methylpropoxy)phenyl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]phenyl]urea has a molecular weight of 578.54 g/mol, XLogP of 7.24, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for [4-[5-[(2,5-dichlorophenyl)methyl]-2-[2-methyl-6-(2-methylpropoxy)phenyl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]phenyl]urea is sourced from PubChem (CID 139296757), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).