4-[[2-(3-methoxy-4-nitropyrazol-1-yl)acetyl]amino]-1-methyl-N-[(1-methylpyrazol-4-yl)methyl]pyrazole-5-carboxamide

C16H19N9O5 — CID 19516421

About 4-[[2-(3-methoxy-4-nitropyrazol-1-yl)acetyl]amino]-1-methyl-N-[(1-methylpyrazol-4-yl)methyl]pyrazole-5-carboxamide

4-[[2-(3-methoxy-4-nitropyrazol-1-yl)acetyl]amino]-1-methyl-N-[(1-methylpyrazol-4-yl)methyl]pyrazole-5-carboxamide (PubChem CID 19516421) has the molecular formula C16H19N9O5 and a molecular weight of 417.39 g/mol. Its IUPAC name is 4-[[2-(3-methoxy-4-nitropyrazol-1-yl)acetyl]amino]-1-methyl-N-[(1-methylpyrazol-4-yl)methyl]pyrazole-5-carboxamide.

Molecular Properties

• Compound Name: 4-[[2-(3-methoxy-4-nitropyrazol-1-yl)acetyl]amino]-1-methyl-N-[(1-methylpyrazol-4-yl)methyl]pyrazole-5-carboxamide
• PubChem CID: 19516421
• Molecular Formula: C16H19N9O5
• Molecular Weight: 417.39 g/mol
• Exact Mass: 417.15
• IUPAC Name: 4-[[2-(3-methoxy-4-nitropyrazol-1-yl)acetyl]amino]-1-methyl-N-[(1-methylpyrazol-4-yl)methyl]pyrazole-5-carboxamide
• SMILES: COc1nn(CC(=O)Nc2cnn(C)c2C(=O)NCc2cnn(C)c2)cc1[N+](=O)[O-]
• InChI: InChI=1S/C16H19N9O5/c1-22-7-10(5-18-22)4-17-15(27)14-11(6-19-23(14)2)20-13(26)9-24-8-12(25(28)29)16(21-24)30-3/h5-8H,4,9H2,1-3H3,(H,17,27)(H,20,26)
• InChIKey: GXXIIHBCOANOCO-UHFFFAOYSA-N
• XLogP: -0.16
• TPSA: 164.03 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 11
• Rotatable Bonds: 8
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	417.39
LogP ≤ 5	-0.16
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	11

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 4-[[2-(3-methoxy-4-nitropyrazol-1-yl)acetyl]amino]-1-methyl-N-[(1-methylpyrazol-4-yl)methyl]pyrazole-5-carboxamide?

The IUPAC name of 4-[[2-(3-methoxy-4-nitropyrazol-1-yl)acetyl]amino]-1-methyl-N-[(1-methylpyrazol-4-yl)methyl]pyrazole-5-carboxamide (CID 19516421) is 4-[[2-(3-methoxy-4-nitropyrazol-1-yl)acetyl]amino]-1-methyl-N-[(1-methylpyrazol-4-yl)methyl]pyrazole-5-carboxamide.

What is the SMILES notation for 4-[[2-(3-methoxy-4-nitropyrazol-1-yl)acetyl]amino]-1-methyl-N-[(1-methylpyrazol-4-yl)methyl]pyrazole-5-carboxamide?

The canonical SMILES for 4-[[2-(3-methoxy-4-nitropyrazol-1-yl)acetyl]amino]-1-methyl-N-[(1-methylpyrazol-4-yl)methyl]pyrazole-5-carboxamide is COc1nn(CC(=O)Nc2cnn(C)c2C(=O)NCc2cnn(C)c2)cc1[N+](=O)[O-].

What is the InChIKey of 4-[[2-(3-methoxy-4-nitropyrazol-1-yl)acetyl]amino]-1-methyl-N-[(1-methylpyrazol-4-yl)methyl]pyrazole-5-carboxamide?

The InChIKey is GXXIIHBCOANOCO-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19N9O5/c1-22-7-10(5-18-22)4-17-15(27)14-11(6-19-23(14)2)20-13(26)9-24-8-12(25(28)29)16(21-24)30-3/h5-8H,4,9H2,1-3H3,(H,17,27)(H,20,26).

What are the key properties of 4-[[2-(3-methoxy-4-nitropyrazol-1-yl)acetyl]amino]-1-methyl-N-[(1-methylpyrazol-4-yl)methyl]pyrazole-5-carboxamide?

4-[[2-(3-methoxy-4-nitropyrazol-1-yl)acetyl]amino]-1-methyl-N-[(1-methylpyrazol-4-yl)methyl]pyrazole-5-carboxamide has a molecular weight of 417.39 g/mol, XLogP of -0.16, 8 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[2-(3-methoxy-4-nitropyrazol-1-yl)acetyl]amino]-1-methyl-N-[(1-methylpyrazol-4-yl)methyl]pyrazole-5-carboxamide is sourced from PubChem (CID 19516421), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).