ethyl 1-(3-methylbutyl)-5-[(1-pyridin-3-ylpyrrol-2-yl)methyl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-3-carboxylate

C24H31N5O2 — CID 26222539

About ethyl 1-(3-methylbutyl)-5-[(1-pyridin-3-ylpyrrol-2-yl)methyl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-3-carboxylate

ethyl 1-(3-methylbutyl)-5-[(1-pyridin-3-ylpyrrol-2-yl)methyl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-3-carboxylate (PubChem CID 26222539) has the molecular formula C24H31N5O2 and a molecular weight of 421.55 g/mol. Its IUPAC name is ethyl 1-(3-methylbutyl)-5-[(1-pyridin-3-ylpyrrol-2-yl)methyl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-3-carboxylate.

Molecular Properties

• Compound Name: ethyl 1-(3-methylbutyl)-5-[(1-pyridin-3-ylpyrrol-2-yl)methyl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-3-carboxylate
• PubChem CID: 26222539
• Molecular Formula: C24H31N5O2
• Molecular Weight: 421.55 g/mol
• Exact Mass: 421.25
• IUPAC Name: ethyl 1-(3-methylbutyl)-5-[(1-pyridin-3-ylpyrrol-2-yl)methyl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-3-carboxylate
• SMILES: CCOC(=O)c1nn(CCC(C)C)c2c1CN(Cc1cccn1-c1cccnc1)CC2
• InChI: InChI=1S/C24H31N5O2/c1-4-31-24(30)23-21-17-27(13-10-22(21)29(26-23)14-9-18(2)3)16-20-8-6-12-28(20)19-7-5-11-25-15-19/h5-8,11-12,15,18H,4,9-10,13-14,16-17H2,1-3H3
• InChIKey: XJYRQFCNQHDJRI-UHFFFAOYSA-N
• XLogP: 3.85
• TPSA: 65.18 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	421.55
LogP ≤ 5	3.85
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of ethyl 1-(3-methylbutyl)-5-[(1-pyridin-3-ylpyrrol-2-yl)methyl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-3-carboxylate?

The IUPAC name of ethyl 1-(3-methylbutyl)-5-[(1-pyridin-3-ylpyrrol-2-yl)methyl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-3-carboxylate (CID 26222539) is ethyl 1-(3-methylbutyl)-5-[(1-pyridin-3-ylpyrrol-2-yl)methyl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-3-carboxylate.

What is the SMILES notation for ethyl 1-(3-methylbutyl)-5-[(1-pyridin-3-ylpyrrol-2-yl)methyl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-3-carboxylate?

The canonical SMILES for ethyl 1-(3-methylbutyl)-5-[(1-pyridin-3-ylpyrrol-2-yl)methyl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-3-carboxylate is CCOC(=O)c1nn(CCC(C)C)c2c1CN(Cc1cccn1-c1cccnc1)CC2.

What is the InChIKey of ethyl 1-(3-methylbutyl)-5-[(1-pyridin-3-ylpyrrol-2-yl)methyl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-3-carboxylate?

The InChIKey is XJYRQFCNQHDJRI-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H31N5O2/c1-4-31-24(30)23-21-17-27(13-10-22(21)29(26-23)14-9-18(2)3)16-20-8-6-12-28(20)19-7-5-11-25-15-19/h5-8,11-12,15,18H,4,9-10,13-14,16-17H2,1-3H3.

What are the key properties of ethyl 1-(3-methylbutyl)-5-[(1-pyridin-3-ylpyrrol-2-yl)methyl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-3-carboxylate?

ethyl 1-(3-methylbutyl)-5-[(1-pyridin-3-ylpyrrol-2-yl)methyl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-3-carboxylate has a molecular weight of 421.55 g/mol, XLogP of 3.85, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 1-(3-methylbutyl)-5-[(1-pyridin-3-ylpyrrol-2-yl)methyl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-3-carboxylate is sourced from PubChem (CID 26222539), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).