N-(3-amino-3-iminopropyl)-3-[[3-[(4-amino-1-methylimidazole-2-carbonyl)amino]-1-methylpyrazole-5-carbonyl]amino]-1-methylpyrazole-5-carboxamide

C18H24N12O3 — CID 70114726

About N-(3-amino-3-iminopropyl)-3-[[3-[(4-amino-1-methylimidazole-2-carbonyl)amino]-1-methylpyrazole-5-carbonyl]amino]-1-methylpyrazole-5-carboxamide

N-(3-amino-3-iminopropyl)-3-[[3-[(4-amino-1-methylimidazole-2-carbonyl)amino]-1-methylpyrazole-5-carbonyl]amino]-1-methylpyrazole-5-carboxamide (PubChem CID 70114726) has the molecular formula C18H24N12O3 and a molecular weight of 456.47 g/mol. Its IUPAC name is N-(3-amino-3-iminopropyl)-3-[[3-[(4-amino-1-methylimidazole-2-carbonyl)amino]-1-methylpyrazole-5-carbonyl]amino]-1-methylpyrazole-5-carboxamide.

Molecular Properties

• Compound Name: N-(3-amino-3-iminopropyl)-3-[[3-[(4-amino-1-methylimidazole-2-carbonyl)amino]-1-methylpyrazole-5-carbonyl]amino]-1-methylpyrazole-5-carboxamide
• PubChem CID: 70114726
• Molecular Formula: C18H24N12O3
• Molecular Weight: 456.47 g/mol
• Exact Mass: 456.21
• IUPAC Name: N-(3-amino-3-iminopropyl)-3-[[3-[(4-amino-1-methylimidazole-2-carbonyl)amino]-1-methylpyrazole-5-carbonyl]amino]-1-methylpyrazole-5-carboxamide
• SMILES: [H]/N=C(\N)CCNC(=O)c1cc(NC(=O)c2cc(NC(=O)c3nc(N)cn3C)nn2C)nn1C
• InChI: InChI=1S/C18H24N12O3/c1-28-8-12(21)23-15(28)18(33)25-14-7-10(30(3)27-14)17(32)24-13-6-9(29(2)26-13)16(31)22-5-4-11(19)20/h6-8H,4-5,21H2,1-3H3,(H3,19,20)(H,22,31)(H,24,26,32)(H,25,27,33)
• InChIKey: KVAYHANVCFZAGD-UHFFFAOYSA-N
• XLogP: -0.97
• TPSA: 216.65 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 11
• Rotatable Bonds: 8
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	456.47
LogP ≤ 5	-0.97
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-(3-amino-3-iminopropyl)-3-[[3-[(4-amino-1-methylimidazole-2-carbonyl)amino]-1-methylpyrazole-5-carbonyl]amino]-1-methylpyrazole-5-carboxamide?

The IUPAC name of N-(3-amino-3-iminopropyl)-3-[[3-[(4-amino-1-methylimidazole-2-carbonyl)amino]-1-methylpyrazole-5-carbonyl]amino]-1-methylpyrazole-5-carboxamide (CID 70114726) is N-(3-amino-3-iminopropyl)-3-[[3-[(4-amino-1-methylimidazole-2-carbonyl)amino]-1-methylpyrazole-5-carbonyl]amino]-1-methylpyrazole-5-carboxamide.

What is the SMILES notation for N-(3-amino-3-iminopropyl)-3-[[3-[(4-amino-1-methylimidazole-2-carbonyl)amino]-1-methylpyrazole-5-carbonyl]amino]-1-methylpyrazole-5-carboxamide?

The canonical SMILES for N-(3-amino-3-iminopropyl)-3-[[3-[(4-amino-1-methylimidazole-2-carbonyl)amino]-1-methylpyrazole-5-carbonyl]amino]-1-methylpyrazole-5-carboxamide is [H]/N=C(\N)CCNC(=O)c1cc(NC(=O)c2cc(NC(=O)c3nc(N)cn3C)nn2C)nn1C.

What is the InChIKey of N-(3-amino-3-iminopropyl)-3-[[3-[(4-amino-1-methylimidazole-2-carbonyl)amino]-1-methylpyrazole-5-carbonyl]amino]-1-methylpyrazole-5-carboxamide?

The InChIKey is KVAYHANVCFZAGD-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H24N12O3/c1-28-8-12(21)23-15(28)18(33)25-14-7-10(30(3)27-14)17(32)24-13-6-9(29(2)26-13)16(31)22-5-4-11(19)20/h6-8H,4-5,21H2,1-3H3,(H3,19,20)(H,22,31)(H,24,26,32)(H,25,27,33).

What are the key properties of N-(3-amino-3-iminopropyl)-3-[[3-[(4-amino-1-methylimidazole-2-carbonyl)amino]-1-methylpyrazole-5-carbonyl]amino]-1-methylpyrazole-5-carboxamide?

N-(3-amino-3-iminopropyl)-3-[[3-[(4-amino-1-methylimidazole-2-carbonyl)amino]-1-methylpyrazole-5-carbonyl]amino]-1-methylpyrazole-5-carboxamide has a molecular weight of 456.47 g/mol, XLogP of -0.97, 8 rotatable bonds, 6 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for N-(3-amino-3-iminopropyl)-3-[[3-[(4-amino-1-methylimidazole-2-carbonyl)amino]-1-methylpyrazole-5-carbonyl]amino]-1-methylpyrazole-5-carboxamide is sourced from PubChem (CID 70114726), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).