N-[1-[(E)-4-(4-carbamoyl-2-nitroanilino)but-2-enyl]-7-(morpholin-4-ylmethyl)benzimidazol-2-yl]-2-ethyl-5-methylpyrazole-3-carboxamide

C30H35N9O5 — CID 154942461

About N-[1-[(E)-4-(4-carbamoyl-2-nitroanilino)but-2-enyl]-7-(morpholin-4-ylmethyl)benzimidazol-2-yl]-2-ethyl-5-methylpyrazole-3-carboxamide

N-[1-[(E)-4-(4-carbamoyl-2-nitroanilino)but-2-enyl]-7-(morpholin-4-ylmethyl)benzimidazol-2-yl]-2-ethyl-5-methylpyrazole-3-carboxamide (PubChem CID 154942461) has the molecular formula C30H35N9O5 and a molecular weight of 601.67 g/mol. Its IUPAC name is N-[1-[(E)-4-(4-carbamoyl-2-nitroanilino)but-2-enyl]-7-(morpholin-4-ylmethyl)benzimidazol-2-yl]-2-ethyl-5-methylpyrazole-3-carboxamide.

Molecular Properties

• Compound Name: N-[1-[(E)-4-(4-carbamoyl-2-nitroanilino)but-2-enyl]-7-(morpholin-4-ylmethyl)benzimidazol-2-yl]-2-ethyl-5-methylpyrazole-3-carboxamide
• PubChem CID: 154942461
• Molecular Formula: C30H35N9O5
• Molecular Weight: 601.67 g/mol
• Exact Mass: 601.28
• IUPAC Name: N-[1-[(E)-4-(4-carbamoyl-2-nitroanilino)but-2-enyl]-7-(morpholin-4-ylmethyl)benzimidazol-2-yl]-2-ethyl-5-methylpyrazole-3-carboxamide
• SMILES: CCn1nc(C)cc1C(=O)Nc1nc2cccc(CN3CCOCC3)c2n1C/C=C/CNc1ccc(C(N)=O)cc1[N+](=O)[O-]
• InChI: InChI=1S/C30H35N9O5/c1-3-38-26(17-20(2)35-38)29(41)34-30-33-24-8-6-7-22(19-36-13-15-44-16-14-36)27(24)37(30)12-5-4-11-32-23-10-9-21(28(31)40)18-25(23)39(42)43/h4-10,17-18,32H,3,11-16,19H2,1-2H3,(H2,31,40)(H,33,34,41)/b5-4+
• InChIKey: RQAQTPNUMIGPFA-SNAWJCMRSA-N
• XLogP: 3.32
• TPSA: 175.47 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 11
• Rotatable Bonds: 12
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	601.67
LogP ≤ 5	3.32
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'isolated_alkene', '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-[1-[(E)-4-(4-carbamoyl-2-nitroanilino)but-2-enyl]-7-(morpholin-4-ylmethyl)benzimidazol-2-yl]-2-ethyl-5-methylpyrazole-3-carboxamide?

The IUPAC name of N-[1-[(E)-4-(4-carbamoyl-2-nitroanilino)but-2-enyl]-7-(morpholin-4-ylmethyl)benzimidazol-2-yl]-2-ethyl-5-methylpyrazole-3-carboxamide (CID 154942461) is N-[1-[(E)-4-(4-carbamoyl-2-nitroanilino)but-2-enyl]-7-(morpholin-4-ylmethyl)benzimidazol-2-yl]-2-ethyl-5-methylpyrazole-3-carboxamide.

What is the SMILES notation for N-[1-[(E)-4-(4-carbamoyl-2-nitroanilino)but-2-enyl]-7-(morpholin-4-ylmethyl)benzimidazol-2-yl]-2-ethyl-5-methylpyrazole-3-carboxamide?

The canonical SMILES for N-[1-[(E)-4-(4-carbamoyl-2-nitroanilino)but-2-enyl]-7-(morpholin-4-ylmethyl)benzimidazol-2-yl]-2-ethyl-5-methylpyrazole-3-carboxamide is CCn1nc(C)cc1C(=O)Nc1nc2cccc(CN3CCOCC3)c2n1C/C=C/CNc1ccc(C(N)=O)cc1[N+](=O)[O-].

What is the InChIKey of N-[1-[(E)-4-(4-carbamoyl-2-nitroanilino)but-2-enyl]-7-(morpholin-4-ylmethyl)benzimidazol-2-yl]-2-ethyl-5-methylpyrazole-3-carboxamide?

The InChIKey is RQAQTPNUMIGPFA-SNAWJCMRSA-N. The full InChI is InChI=1S/C30H35N9O5/c1-3-38-26(17-20(2)35-38)29(41)34-30-33-24-8-6-7-22(19-36-13-15-44-16-14-36)27(24)37(30)12-5-4-11-32-23-10-9-21(28(31)40)18-25(23)39(42)43/h4-10,17-18,32H,3,11-16,19H2,1-2H3,(H2,31,40)(H,33,34,41)/b5-4+.

What are the key properties of N-[1-[(E)-4-(4-carbamoyl-2-nitroanilino)but-2-enyl]-7-(morpholin-4-ylmethyl)benzimidazol-2-yl]-2-ethyl-5-methylpyrazole-3-carboxamide?

N-[1-[(E)-4-(4-carbamoyl-2-nitroanilino)but-2-enyl]-7-(morpholin-4-ylmethyl)benzimidazol-2-yl]-2-ethyl-5-methylpyrazole-3-carboxamide has a molecular weight of 601.67 g/mol, XLogP of 3.32, 12 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for N-[1-[(E)-4-(4-carbamoyl-2-nitroanilino)but-2-enyl]-7-(morpholin-4-ylmethyl)benzimidazol-2-yl]-2-ethyl-5-methylpyrazole-3-carboxamide is sourced from PubChem (CID 154942461), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).