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

C32H33ClF3N5O2 — CID 139296758

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

[4-[5-[[5-chloro-2-(trifluoromethyl)phenyl]methyl]-2-[2-methyl-6-(2-methylpropoxy)phenyl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]phenyl]urea (PubChem CID 139296758) has the molecular formula C32H33ClF3N5O2 and a molecular weight of 612.10 g/mol. Its IUPAC name is [4-[5-[[5-chloro-2-(trifluoromethyl)phenyl]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-[[5-chloro-2-(trifluoromethyl)phenyl]methyl]-2-[2-methyl-6-(2-methylpropoxy)phenyl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]phenyl]urea
• PubChem CID: 139296758
• Molecular Formula: C32H33ClF3N5O2
• Molecular Weight: 612.10 g/mol
• Exact Mass: 611.23
• IUPAC Name: [4-[5-[[5-chloro-2-(trifluoromethyl)phenyl]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)ccc1C(F)(F)F)CC2
• InChI: InChI=1S/C32H33ClF3N5O2/c1-19(2)18-43-28-6-4-5-20(3)29(28)41-30(21-7-10-24(11-8-21)38-31(37)42)25-17-40(14-13-27(25)39-41)16-22-15-23(33)9-12-26(22)32(34,35)36/h4-12,15,19H,13-14,16-18H2,1-3H3,(H3,37,38,42)
• InChIKey: BBWQGBWETJHHQR-UHFFFAOYSA-N
• XLogP: 7.60
• TPSA: 85.41 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	612.10
LogP ≤ 5	7.60
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of [4-[5-[[5-chloro-2-(trifluoromethyl)phenyl]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-[[5-chloro-2-(trifluoromethyl)phenyl]methyl]-2-[2-methyl-6-(2-methylpropoxy)phenyl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]phenyl]urea (CID 139296758) is [4-[5-[[5-chloro-2-(trifluoromethyl)phenyl]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-[[5-chloro-2-(trifluoromethyl)phenyl]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-[[5-chloro-2-(trifluoromethyl)phenyl]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)ccc1C(F)(F)F)CC2.

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

The InChIKey is BBWQGBWETJHHQR-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H33ClF3N5O2/c1-19(2)18-43-28-6-4-5-20(3)29(28)41-30(21-7-10-24(11-8-21)38-31(37)42)25-17-40(14-13-27(25)39-41)16-22-15-23(33)9-12-26(22)32(34,35)36/h4-12,15,19H,13-14,16-18H2,1-3H3,(H3,37,38,42).

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

[4-[5-[[5-chloro-2-(trifluoromethyl)phenyl]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 612.10 g/mol, XLogP of 7.60, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for [4-[5-[[5-chloro-2-(trifluoromethyl)phenyl]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 139296758), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).