4-[5-carbamoyl-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-7-methylbenzimidazol-1-yl]but-2-enylcarbamic acid

C21H25N7O4 — CID 146315852

About 4-[5-carbamoyl-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-7-methylbenzimidazol-1-yl]but-2-enylcarbamic acid

4-[5-carbamoyl-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-7-methylbenzimidazol-1-yl]but-2-enylcarbamic acid (PubChem CID 146315852) has the molecular formula C21H25N7O4 and a molecular weight of 439.48 g/mol. Its IUPAC name is 4-[5-carbamoyl-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-7-methylbenzimidazol-1-yl]but-2-enylcarbamic acid.

Molecular Properties

• Compound Name: 4-[5-carbamoyl-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-7-methylbenzimidazol-1-yl]but-2-enylcarbamic acid
• PubChem CID: 146315852
• Molecular Formula: C21H25N7O4
• Molecular Weight: 439.48 g/mol
• Exact Mass: 439.20
• IUPAC Name: 4-[5-carbamoyl-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-7-methylbenzimidazol-1-yl]but-2-enylcarbamic acid
• SMILES: CCn1nc(C)cc1C(=O)Nc1nc2cc(C(N)=O)cc(C)c2n1CC=CCNC(=O)O
• InChI: InChI=1S/C21H25N7O4/c1-4-28-16(10-13(3)26-28)19(30)25-20-24-15-11-14(18(22)29)9-12(2)17(15)27(20)8-6-5-7-23-21(31)32/h5-6,9-11,23H,4,7-8H2,1-3H3,(H2,22,29)(H,31,32)(H,24,25,30)
• InChIKey: KNEZRDHHMRTYMT-UHFFFAOYSA-N
• XLogP: 2.04
• TPSA: 157.16 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	439.48
LogP ≤ 5	2.04
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-[5-carbamoyl-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-7-methylbenzimidazol-1-yl]but-2-enylcarbamic acid?

The IUPAC name of 4-[5-carbamoyl-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-7-methylbenzimidazol-1-yl]but-2-enylcarbamic acid (CID 146315852) is 4-[5-carbamoyl-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-7-methylbenzimidazol-1-yl]but-2-enylcarbamic acid.

What is the SMILES notation for 4-[5-carbamoyl-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-7-methylbenzimidazol-1-yl]but-2-enylcarbamic acid?

The canonical SMILES for 4-[5-carbamoyl-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-7-methylbenzimidazol-1-yl]but-2-enylcarbamic acid is CCn1nc(C)cc1C(=O)Nc1nc2cc(C(N)=O)cc(C)c2n1CC=CCNC(=O)O.

What is the InChIKey of 4-[5-carbamoyl-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-7-methylbenzimidazol-1-yl]but-2-enylcarbamic acid?

The InChIKey is KNEZRDHHMRTYMT-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25N7O4/c1-4-28-16(10-13(3)26-28)19(30)25-20-24-15-11-14(18(22)29)9-12(2)17(15)27(20)8-6-5-7-23-21(31)32/h5-6,9-11,23H,4,7-8H2,1-3H3,(H2,22,29)(H,31,32)(H,24,25,30).

What are the key properties of 4-[5-carbamoyl-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-7-methylbenzimidazol-1-yl]but-2-enylcarbamic acid?

4-[5-carbamoyl-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-7-methylbenzimidazol-1-yl]but-2-enylcarbamic acid has a molecular weight of 439.48 g/mol, XLogP of 2.04, 8 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[5-carbamoyl-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-7-methylbenzimidazol-1-yl]but-2-enylcarbamic acid is sourced from PubChem (CID 146315852), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).