methyl 4-[[1-(2-methylpropyl)-3-(pyridin-3-ylmethylcarbamoyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]methyl]benzoate

C26H31N5O3 — CID 26144039

About methyl 4-[[1-(2-methylpropyl)-3-(pyridin-3-ylmethylcarbamoyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]methyl]benzoate

methyl 4-[[1-(2-methylpropyl)-3-(pyridin-3-ylmethylcarbamoyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]methyl]benzoate (PubChem CID 26144039) has the molecular formula C26H31N5O3 and a molecular weight of 461.57 g/mol. Its IUPAC name is methyl 4-[[1-(2-methylpropyl)-3-(pyridin-3-ylmethylcarbamoyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]methyl]benzoate.

Molecular Properties

• Compound Name: methyl 4-[[1-(2-methylpropyl)-3-(pyridin-3-ylmethylcarbamoyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]methyl]benzoate
• PubChem CID: 26144039
• Molecular Formula: C26H31N5O3
• Molecular Weight: 461.57 g/mol
• Exact Mass: 461.24
• IUPAC Name: methyl 4-[[1-(2-methylpropyl)-3-(pyridin-3-ylmethylcarbamoyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]methyl]benzoate
• SMILES: COC(=O)c1ccc(CN2CCc3c(c(C(=O)NCc4cccnc4)nn3CC(C)C)C2)cc1
• InChI: InChI=1S/C26H31N5O3/c1-18(2)15-31-23-10-12-30(16-19-6-8-21(9-7-19)26(33)34-3)17-22(23)24(29-31)25(32)28-14-20-5-4-11-27-13-20/h4-9,11,13,18H,10,12,14-17H2,1-3H3,(H,28,32)
• InChIKey: PKKMRFHKZSWGCU-UHFFFAOYSA-N
• XLogP: 3.21
• TPSA: 89.35 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	461.57
LogP ≤ 5	3.21
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of methyl 4-[[1-(2-methylpropyl)-3-(pyridin-3-ylmethylcarbamoyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]methyl]benzoate?

The IUPAC name of methyl 4-[[1-(2-methylpropyl)-3-(pyridin-3-ylmethylcarbamoyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]methyl]benzoate (CID 26144039) is methyl 4-[[1-(2-methylpropyl)-3-(pyridin-3-ylmethylcarbamoyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]methyl]benzoate.

What is the SMILES notation for methyl 4-[[1-(2-methylpropyl)-3-(pyridin-3-ylmethylcarbamoyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]methyl]benzoate?

The canonical SMILES for methyl 4-[[1-(2-methylpropyl)-3-(pyridin-3-ylmethylcarbamoyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]methyl]benzoate is COC(=O)c1ccc(CN2CCc3c(c(C(=O)NCc4cccnc4)nn3CC(C)C)C2)cc1.

What is the InChIKey of methyl 4-[[1-(2-methylpropyl)-3-(pyridin-3-ylmethylcarbamoyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]methyl]benzoate?

The InChIKey is PKKMRFHKZSWGCU-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H31N5O3/c1-18(2)15-31-23-10-12-30(16-19-6-8-21(9-7-19)26(33)34-3)17-22(23)24(29-31)25(32)28-14-20-5-4-11-27-13-20/h4-9,11,13,18H,10,12,14-17H2,1-3H3,(H,28,32).

What are the key properties of methyl 4-[[1-(2-methylpropyl)-3-(pyridin-3-ylmethylcarbamoyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]methyl]benzoate?

methyl 4-[[1-(2-methylpropyl)-3-(pyridin-3-ylmethylcarbamoyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]methyl]benzoate has a molecular weight of 461.57 g/mol, XLogP of 3.21, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 4-[[1-(2-methylpropyl)-3-(pyridin-3-ylmethylcarbamoyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]methyl]benzoate is sourced from PubChem (CID 26144039), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).