N-[5-[[5-[(3-amino-3-iminopropyl)carbamoyl]-1-methylpyrrol-3-yl]carbamoyl]-1-methylpyrrol-3-yl]-1-methyl-3-nitropyrazole-5-carboxamide

C20H24N10O5 — CID 18916562

About N-[5-[[5-[(3-amino-3-iminopropyl)carbamoyl]-1-methylpyrrol-3-yl]carbamoyl]-1-methylpyrrol-3-yl]-1-methyl-3-nitropyrazole-5-carboxamide

N-[5-[[5-[(3-amino-3-iminopropyl)carbamoyl]-1-methylpyrrol-3-yl]carbamoyl]-1-methylpyrrol-3-yl]-1-methyl-3-nitropyrazole-5-carboxamide (PubChem CID 18916562) has the molecular formula C20H24N10O5 and a molecular weight of 484.48 g/mol. Its IUPAC name is N-[5-[[5-[(3-amino-3-iminopropyl)carbamoyl]-1-methylpyrrol-3-yl]carbamoyl]-1-methylpyrrol-3-yl]-1-methyl-3-nitropyrazole-5-carboxamide.

Molecular Properties

• Compound Name: N-[5-[[5-[(3-amino-3-iminopropyl)carbamoyl]-1-methylpyrrol-3-yl]carbamoyl]-1-methylpyrrol-3-yl]-1-methyl-3-nitropyrazole-5-carboxamide
• PubChem CID: 18916562
• Molecular Formula: C20H24N10O5
• Molecular Weight: 484.48 g/mol
• Exact Mass: 484.19
• IUPAC Name: N-[5-[[5-[(3-amino-3-iminopropyl)carbamoyl]-1-methylpyrrol-3-yl]carbamoyl]-1-methylpyrrol-3-yl]-1-methyl-3-nitropyrazole-5-carboxamide
• SMILES: [H]/N=C(\N)CCNC(=O)c1cc(NC(=O)c2cc(NC(=O)c3cc([N+](=O)[O-])nn3C)cn2C)cn1C
• InChI: InChI=1S/C20H24N10O5/c1-27-9-11(6-13(27)18(31)23-5-4-16(21)22)24-19(32)14-7-12(10-28(14)2)25-20(33)15-8-17(30(34)35)26-29(15)3/h6-10H,4-5H2,1-3H3,(H3,21,22)(H,23,31)(H,24,32)(H,25,33)
• InChIKey: HNSGRBWPFMCNRK-UHFFFAOYSA-N
• XLogP: 0.57
• TPSA: 207.99 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 10
• Rotatable Bonds: 9
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	484.48
LogP ≤ 5	0.57
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', '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 N-[5-[[5-[(3-amino-3-iminopropyl)carbamoyl]-1-methylpyrrol-3-yl]carbamoyl]-1-methylpyrrol-3-yl]-1-methyl-3-nitropyrazole-5-carboxamide?

The IUPAC name of N-[5-[[5-[(3-amino-3-iminopropyl)carbamoyl]-1-methylpyrrol-3-yl]carbamoyl]-1-methylpyrrol-3-yl]-1-methyl-3-nitropyrazole-5-carboxamide (CID 18916562) is N-[5-[[5-[(3-amino-3-iminopropyl)carbamoyl]-1-methylpyrrol-3-yl]carbamoyl]-1-methylpyrrol-3-yl]-1-methyl-3-nitropyrazole-5-carboxamide.

What is the SMILES notation for N-[5-[[5-[(3-amino-3-iminopropyl)carbamoyl]-1-methylpyrrol-3-yl]carbamoyl]-1-methylpyrrol-3-yl]-1-methyl-3-nitropyrazole-5-carboxamide?

The canonical SMILES for N-[5-[[5-[(3-amino-3-iminopropyl)carbamoyl]-1-methylpyrrol-3-yl]carbamoyl]-1-methylpyrrol-3-yl]-1-methyl-3-nitropyrazole-5-carboxamide is [H]/N=C(\N)CCNC(=O)c1cc(NC(=O)c2cc(NC(=O)c3cc([N+](=O)[O-])nn3C)cn2C)cn1C.

What is the InChIKey of N-[5-[[5-[(3-amino-3-iminopropyl)carbamoyl]-1-methylpyrrol-3-yl]carbamoyl]-1-methylpyrrol-3-yl]-1-methyl-3-nitropyrazole-5-carboxamide?

The InChIKey is HNSGRBWPFMCNRK-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24N10O5/c1-27-9-11(6-13(27)18(31)23-5-4-16(21)22)24-19(32)14-7-12(10-28(14)2)25-20(33)15-8-17(30(34)35)26-29(15)3/h6-10H,4-5H2,1-3H3,(H3,21,22)(H,23,31)(H,24,32)(H,25,33).

What are the key properties of N-[5-[[5-[(3-amino-3-iminopropyl)carbamoyl]-1-methylpyrrol-3-yl]carbamoyl]-1-methylpyrrol-3-yl]-1-methyl-3-nitropyrazole-5-carboxamide?

N-[5-[[5-[(3-amino-3-iminopropyl)carbamoyl]-1-methylpyrrol-3-yl]carbamoyl]-1-methylpyrrol-3-yl]-1-methyl-3-nitropyrazole-5-carboxamide has a molecular weight of 484.48 g/mol, XLogP of 0.57, 9 rotatable bonds, 5 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for N-[5-[[5-[(3-amino-3-iminopropyl)carbamoyl]-1-methylpyrrol-3-yl]carbamoyl]-1-methylpyrrol-3-yl]-1-methyl-3-nitropyrazole-5-carboxamide is sourced from PubChem (CID 18916562), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).