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

C30H39N5O3 — CID 139296783

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

[4-[5-(3,3-dimethylbutanoyl)-2-[2-methyl-6-(2-methylpropoxy)phenyl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]phenyl]urea (PubChem CID 139296783) has the molecular formula C30H39N5O3 and a molecular weight of 517.67 g/mol. Its IUPAC name is [4-[5-(3,3-dimethylbutanoyl)-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-(3,3-dimethylbutanoyl)-2-[2-methyl-6-(2-methylpropoxy)phenyl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]phenyl]urea
• PubChem CID: 139296783
• Molecular Formula: C30H39N5O3
• Molecular Weight: 517.67 g/mol
• Exact Mass: 517.31
• IUPAC Name: [4-[5-(3,3-dimethylbutanoyl)-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(C(=O)CC(C)(C)C)CC2
• InChI: InChI=1S/C30H39N5O3/c1-19(2)18-38-25-9-7-8-20(3)27(25)35-28(21-10-12-22(13-11-21)32-29(31)37)23-17-34(15-14-24(23)33-35)26(36)16-30(4,5)6/h7-13,19H,14-18H2,1-6H3,(H3,31,32,37)
• InChIKey: DRLVLEJBCXNWKT-UHFFFAOYSA-N
• XLogP: 5.69
• TPSA: 102.48 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	517.67
LogP ≤ 5	5.69
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of [4-[5-(3,3-dimethylbutanoyl)-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-(3,3-dimethylbutanoyl)-2-[2-methyl-6-(2-methylpropoxy)phenyl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]phenyl]urea (CID 139296783) is [4-[5-(3,3-dimethylbutanoyl)-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-(3,3-dimethylbutanoyl)-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-(3,3-dimethylbutanoyl)-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(C(=O)CC(C)(C)C)CC2.

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

The InChIKey is DRLVLEJBCXNWKT-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H39N5O3/c1-19(2)18-38-25-9-7-8-20(3)27(25)35-28(21-10-12-22(13-11-21)32-29(31)37)23-17-34(15-14-24(23)33-35)26(36)16-30(4,5)6/h7-13,19H,14-18H2,1-6H3,(H3,31,32,37).

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

[4-[5-(3,3-dimethylbutanoyl)-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 517.67 g/mol, XLogP of 5.69, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for [4-[5-(3,3-dimethylbutanoyl)-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 139296783), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).