N-[(2S)-2-methylbutyl]-5-[2-(2-nitrophenyl)acetyl]-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridine-3-carboxamide

C20H25N5O4 — CID 93006001

About N-[(2S)-2-methylbutyl]-5-[2-(2-nitrophenyl)acetyl]-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridine-3-carboxamide

N-[(2S)-2-methylbutyl]-5-[2-(2-nitrophenyl)acetyl]-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridine-3-carboxamide (PubChem CID 93006001) has the molecular formula C20H25N5O4 and a molecular weight of 399.45 g/mol. Its IUPAC name is N-[(2S)-2-methylbutyl]-5-[2-(2-nitrophenyl)acetyl]-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridine-3-carboxamide.

Molecular Properties

• Compound Name: N-[(2S)-2-methylbutyl]-5-[2-(2-nitrophenyl)acetyl]-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridine-3-carboxamide
• PubChem CID: 93006001
• Molecular Formula: C20H25N5O4
• Molecular Weight: 399.45 g/mol
• Exact Mass: 399.19
• IUPAC Name: N-[(2S)-2-methylbutyl]-5-[2-(2-nitrophenyl)acetyl]-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridine-3-carboxamide
• SMILES: CC[C@H](C)CNC(=O)c1n[nH]c2c1CN(C(=O)Cc1ccccc1[N+](=O)[O-])CC2
• InChI: InChI=1S/C20H25N5O4/c1-3-13(2)11-21-20(27)19-15-12-24(9-8-16(15)22-23-19)18(26)10-14-6-4-5-7-17(14)25(28)29/h4-7,13H,3,8-12H2,1-2H3,(H,21,27)(H,22,23)/t13-/m0/s1
• InChIKey: HRFZUQCFOGNYDO-ZDUSSCGKSA-N
• XLogP: 2.22
• TPSA: 121.23 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	399.45
LogP ≤ 5	2.22
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

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-[(2S)-2-methylbutyl]-5-[2-(2-nitrophenyl)acetyl]-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridine-3-carboxamide?

The IUPAC name of N-[(2S)-2-methylbutyl]-5-[2-(2-nitrophenyl)acetyl]-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridine-3-carboxamide (CID 93006001) is N-[(2S)-2-methylbutyl]-5-[2-(2-nitrophenyl)acetyl]-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridine-3-carboxamide.

What is the SMILES notation for N-[(2S)-2-methylbutyl]-5-[2-(2-nitrophenyl)acetyl]-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridine-3-carboxamide?

The canonical SMILES for N-[(2S)-2-methylbutyl]-5-[2-(2-nitrophenyl)acetyl]-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridine-3-carboxamide is CC[C@H](C)CNC(=O)c1n[nH]c2c1CN(C(=O)Cc1ccccc1[N+](=O)[O-])CC2.

What is the InChIKey of N-[(2S)-2-methylbutyl]-5-[2-(2-nitrophenyl)acetyl]-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridine-3-carboxamide?

The InChIKey is HRFZUQCFOGNYDO-ZDUSSCGKSA-N. The full InChI is InChI=1S/C20H25N5O4/c1-3-13(2)11-21-20(27)19-15-12-24(9-8-16(15)22-23-19)18(26)10-14-6-4-5-7-17(14)25(28)29/h4-7,13H,3,8-12H2,1-2H3,(H,21,27)(H,22,23)/t13-/m0/s1.

What are the key properties of N-[(2S)-2-methylbutyl]-5-[2-(2-nitrophenyl)acetyl]-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridine-3-carboxamide?

N-[(2S)-2-methylbutyl]-5-[2-(2-nitrophenyl)acetyl]-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridine-3-carboxamide has a molecular weight of 399.45 g/mol, XLogP of 2.22, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(2S)-2-methylbutyl]-5-[2-(2-nitrophenyl)acetyl]-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridine-3-carboxamide is sourced from PubChem (CID 93006001), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).