N-ethyl-N-[[5-[(4-methoxyphenyl)methyl]-1-phenyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]methyl]-3-nitrobenzamide

C30H31N5O4 — CID 42872644

About N-ethyl-N-[[5-[(4-methoxyphenyl)methyl]-1-phenyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]methyl]-3-nitrobenzamide

N-ethyl-N-[[5-[(4-methoxyphenyl)methyl]-1-phenyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]methyl]-3-nitrobenzamide (PubChem CID 42872644) has the molecular formula C30H31N5O4 and a molecular weight of 525.61 g/mol. Its IUPAC name is N-ethyl-N-[[5-[(4-methoxyphenyl)methyl]-1-phenyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]methyl]-3-nitrobenzamide.

Molecular Properties

• Compound Name: N-ethyl-N-[[5-[(4-methoxyphenyl)methyl]-1-phenyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]methyl]-3-nitrobenzamide
• PubChem CID: 42872644
• Molecular Formula: C30H31N5O4
• Molecular Weight: 525.61 g/mol
• Exact Mass: 525.24
• IUPAC Name: N-ethyl-N-[[5-[(4-methoxyphenyl)methyl]-1-phenyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]methyl]-3-nitrobenzamide
• SMILES: CCN(Cc1nn(-c2ccccc2)c2c1CN(Cc1ccc(OC)cc1)CC2)C(=O)c1cccc([N+](=O)[O-])c1
• InChI: InChI=1S/C30H31N5O4/c1-3-33(30(36)23-8-7-11-25(18-23)35(37)38)21-28-27-20-32(19-22-12-14-26(39-2)15-13-22)17-16-29(27)34(31-28)24-9-5-4-6-10-24/h4-15,18H,3,16-17,19-21H2,1-2H3
• InChIKey: PODYFSHAUCBUAK-UHFFFAOYSA-N
• XLogP: 5.01
• TPSA: 93.74 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	525.61
LogP ≤ 5	5.01
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of N-ethyl-N-[[5-[(4-methoxyphenyl)methyl]-1-phenyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]methyl]-3-nitrobenzamide (CID 42872644) is N-ethyl-N-[[5-[(4-methoxyphenyl)methyl]-1-phenyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]methyl]-3-nitrobenzamide.

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

The canonical SMILES for N-ethyl-N-[[5-[(4-methoxyphenyl)methyl]-1-phenyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]methyl]-3-nitrobenzamide is CCN(Cc1nn(-c2ccccc2)c2c1CN(Cc1ccc(OC)cc1)CC2)C(=O)c1cccc([N+](=O)[O-])c1.

What is the InChIKey of N-ethyl-N-[[5-[(4-methoxyphenyl)methyl]-1-phenyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]methyl]-3-nitrobenzamide?

The InChIKey is PODYFSHAUCBUAK-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H31N5O4/c1-3-33(30(36)23-8-7-11-25(18-23)35(37)38)21-28-27-20-32(19-22-12-14-26(39-2)15-13-22)17-16-29(27)34(31-28)24-9-5-4-6-10-24/h4-15,18H,3,16-17,19-21H2,1-2H3.

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

N-ethyl-N-[[5-[(4-methoxyphenyl)methyl]-1-phenyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]methyl]-3-nitrobenzamide has a molecular weight of 525.61 g/mol, XLogP of 5.01, 9 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-ethyl-N-[[5-[(4-methoxyphenyl)methyl]-1-phenyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]methyl]-3-nitrobenzamide is sourced from PubChem (CID 42872644), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).