[4-[2-[2-methyl-6-(2-methylpropoxy)phenyl]-5-[1-[4-(trifluoromethyl)phenyl]ethyl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]phenyl]urea

C33H36F3N5O2 — CID 139296350

About [4-[2-[2-methyl-6-(2-methylpropoxy)phenyl]-5-[1-[4-(trifluoromethyl)phenyl]ethyl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]phenyl]urea

[4-[2-[2-methyl-6-(2-methylpropoxy)phenyl]-5-[1-[4-(trifluoromethyl)phenyl]ethyl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]phenyl]urea (PubChem CID 139296350) has the molecular formula C33H36F3N5O2 and a molecular weight of 591.68 g/mol. Its IUPAC name is [4-[2-[2-methyl-6-(2-methylpropoxy)phenyl]-5-[1-[4-(trifluoromethyl)phenyl]ethyl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]phenyl]urea.

Molecular Properties

• Compound Name: [4-[2-[2-methyl-6-(2-methylpropoxy)phenyl]-5-[1-[4-(trifluoromethyl)phenyl]ethyl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]phenyl]urea
• PubChem CID: 139296350
• Molecular Formula: C33H36F3N5O2
• Molecular Weight: 591.68 g/mol
• Exact Mass: 591.28
• IUPAC Name: [4-[2-[2-methyl-6-(2-methylpropoxy)phenyl]-5-[1-[4-(trifluoromethyl)phenyl]ethyl]-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(C(C)c1ccc(C(F)(F)F)cc1)CC2
• InChI: InChI=1S/C33H36F3N5O2/c1-20(2)19-43-29-7-5-6-21(3)30(29)41-31(24-10-14-26(15-11-24)38-32(37)42)27-18-40(17-16-28(27)39-41)22(4)23-8-12-25(13-9-23)33(34,35)36/h5-15,20,22H,16-19H2,1-4H3,(H3,37,38,42)
• InChIKey: GJSQNOIEVIXCRP-UHFFFAOYSA-N
• XLogP: 7.51
• 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	591.68
LogP ≤ 5	7.51
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of [4-[2-[2-methyl-6-(2-methylpropoxy)phenyl]-5-[1-[4-(trifluoromethyl)phenyl]ethyl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]phenyl]urea?

The IUPAC name of [4-[2-[2-methyl-6-(2-methylpropoxy)phenyl]-5-[1-[4-(trifluoromethyl)phenyl]ethyl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]phenyl]urea (CID 139296350) is [4-[2-[2-methyl-6-(2-methylpropoxy)phenyl]-5-[1-[4-(trifluoromethyl)phenyl]ethyl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]phenyl]urea.

What is the SMILES notation for [4-[2-[2-methyl-6-(2-methylpropoxy)phenyl]-5-[1-[4-(trifluoromethyl)phenyl]ethyl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]phenyl]urea?

The canonical SMILES for [4-[2-[2-methyl-6-(2-methylpropoxy)phenyl]-5-[1-[4-(trifluoromethyl)phenyl]ethyl]-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(C(C)c1ccc(C(F)(F)F)cc1)CC2.

What is the InChIKey of [4-[2-[2-methyl-6-(2-methylpropoxy)phenyl]-5-[1-[4-(trifluoromethyl)phenyl]ethyl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]phenyl]urea?

The InChIKey is GJSQNOIEVIXCRP-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H36F3N5O2/c1-20(2)19-43-29-7-5-6-21(3)30(29)41-31(24-10-14-26(15-11-24)38-32(37)42)27-18-40(17-16-28(27)39-41)22(4)23-8-12-25(13-9-23)33(34,35)36/h5-15,20,22H,16-19H2,1-4H3,(H3,37,38,42).

What are the key properties of [4-[2-[2-methyl-6-(2-methylpropoxy)phenyl]-5-[1-[4-(trifluoromethyl)phenyl]ethyl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]phenyl]urea?

[4-[2-[2-methyl-6-(2-methylpropoxy)phenyl]-5-[1-[4-(trifluoromethyl)phenyl]ethyl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]phenyl]urea has a molecular weight of 591.68 g/mol, XLogP of 7.51, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for [4-[2-[2-methyl-6-(2-methylpropoxy)phenyl]-5-[1-[4-(trifluoromethyl)phenyl]ethyl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]phenyl]urea is sourced from PubChem (CID 139296350), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).