1-[1-[2-[[2-(4-nitropyrazol-1-yl)acetyl]amino]ethylamino]-1-oxopropan-2-yl]pyrazole-4-carboxylic acid

C14H17N7O6 — CID 19471051

About 1-[1-[2-[[2-(4-nitropyrazol-1-yl)acetyl]amino]ethylamino]-1-oxopropan-2-yl]pyrazole-4-carboxylic acid

1-[1-[2-[[2-(4-nitropyrazol-1-yl)acetyl]amino]ethylamino]-1-oxopropan-2-yl]pyrazole-4-carboxylic acid (PubChem CID 19471051) has the molecular formula C14H17N7O6 and a molecular weight of 379.33 g/mol. Its IUPAC name is 1-[1-[2-[[2-(4-nitropyrazol-1-yl)acetyl]amino]ethylamino]-1-oxopropan-2-yl]pyrazole-4-carboxylic acid.

Molecular Properties

• Compound Name: 1-[1-[2-[[2-(4-nitropyrazol-1-yl)acetyl]amino]ethylamino]-1-oxopropan-2-yl]pyrazole-4-carboxylic acid
• PubChem CID: 19471051
• Molecular Formula: C14H17N7O6
• Molecular Weight: 379.33 g/mol
• Exact Mass: 379.12
• IUPAC Name: 1-[1-[2-[[2-(4-nitropyrazol-1-yl)acetyl]amino]ethylamino]-1-oxopropan-2-yl]pyrazole-4-carboxylic acid
• SMILES: CC(C(=O)NCCNC(=O)Cn1cc([N+](=O)[O-])cn1)n1cc(C(=O)O)cn1
• InChI: InChI=1S/C14H17N7O6/c1-9(20-6-10(4-18-20)14(24)25)13(23)16-3-2-15-12(22)8-19-7-11(5-17-19)21(26)27/h4-7,9H,2-3,8H2,1H3,(H,15,22)(H,16,23)(H,24,25)
• InChIKey: VJHHDBMYLRPRAL-UHFFFAOYSA-N
• XLogP: -0.82
• TPSA: 174.28 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 9
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	379.33
LogP ≤ 5	-0.82
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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 1-[1-[2-[[2-(4-nitropyrazol-1-yl)acetyl]amino]ethylamino]-1-oxopropan-2-yl]pyrazole-4-carboxylic acid?

The IUPAC name of 1-[1-[2-[[2-(4-nitropyrazol-1-yl)acetyl]amino]ethylamino]-1-oxopropan-2-yl]pyrazole-4-carboxylic acid (CID 19471051) is 1-[1-[2-[[2-(4-nitropyrazol-1-yl)acetyl]amino]ethylamino]-1-oxopropan-2-yl]pyrazole-4-carboxylic acid.

What is the SMILES notation for 1-[1-[2-[[2-(4-nitropyrazol-1-yl)acetyl]amino]ethylamino]-1-oxopropan-2-yl]pyrazole-4-carboxylic acid?

The canonical SMILES for 1-[1-[2-[[2-(4-nitropyrazol-1-yl)acetyl]amino]ethylamino]-1-oxopropan-2-yl]pyrazole-4-carboxylic acid is CC(C(=O)NCCNC(=O)Cn1cc([N+](=O)[O-])cn1)n1cc(C(=O)O)cn1.

What is the InChIKey of 1-[1-[2-[[2-(4-nitropyrazol-1-yl)acetyl]amino]ethylamino]-1-oxopropan-2-yl]pyrazole-4-carboxylic acid?

The InChIKey is VJHHDBMYLRPRAL-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17N7O6/c1-9(20-6-10(4-18-20)14(24)25)13(23)16-3-2-15-12(22)8-19-7-11(5-17-19)21(26)27/h4-7,9H,2-3,8H2,1H3,(H,15,22)(H,16,23)(H,24,25).

What are the key properties of 1-[1-[2-[[2-(4-nitropyrazol-1-yl)acetyl]amino]ethylamino]-1-oxopropan-2-yl]pyrazole-4-carboxylic acid?

1-[1-[2-[[2-(4-nitropyrazol-1-yl)acetyl]amino]ethylamino]-1-oxopropan-2-yl]pyrazole-4-carboxylic acid has a molecular weight of 379.33 g/mol, XLogP of -0.82, 9 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[1-[2-[[2-(4-nitropyrazol-1-yl)acetyl]amino]ethylamino]-1-oxopropan-2-yl]pyrazole-4-carboxylic acid is sourced from PubChem (CID 19471051), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).