(1-carbamoylcycloprop-2-en-1-yl) 2-(6-bromopyrazolo[1,5-a]pyrimidine-2-carbonyl)-1-methyl-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazine-6-carboxylate

C20H17BrN6O4 — CID 91393807

About (1-carbamoylcycloprop-2-en-1-yl) 2-(6-bromopyrazolo[1,5-a]pyrimidine-2-carbonyl)-1-methyl-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazine-6-carboxylate

(1-carbamoylcycloprop-2-en-1-yl) 2-(6-bromopyrazolo[1,5-a]pyrimidine-2-carbonyl)-1-methyl-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazine-6-carboxylate (PubChem CID 91393807) has the molecular formula C20H17BrN6O4 and a molecular weight of 485.30 g/mol. Its IUPAC name is (1-carbamoylcycloprop-2-en-1-yl) 2-(6-bromopyrazolo[1,5-a]pyrimidine-2-carbonyl)-1-methyl-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazine-6-carboxylate.

Molecular Properties

• Compound Name: (1-carbamoylcycloprop-2-en-1-yl) 2-(6-bromopyrazolo[1,5-a]pyrimidine-2-carbonyl)-1-methyl-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazine-6-carboxylate
• PubChem CID: 91393807
• Molecular Formula: C20H17BrN6O4
• Molecular Weight: 485.30 g/mol
• Exact Mass: 484.05
• IUPAC Name: (1-carbamoylcycloprop-2-en-1-yl) 2-(6-bromopyrazolo[1,5-a]pyrimidine-2-carbonyl)-1-methyl-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazine-6-carboxylate
• SMILES: CC1c2ccc(C(=O)OC3(C(N)=O)C=C3)n2CCN1C(=O)c1cc2ncc(Br)cn2n1
• InChI: InChI=1S/C20H17BrN6O4/c1-11-14-2-3-15(18(29)31-20(4-5-20)19(22)30)26(14)7-6-25(11)17(28)13-8-16-23-9-12(21)10-27(16)24-13/h2-5,8-11H,6-7H2,1H3,(H2,22,30)
• InChIKey: SUVRRCSEHGUEAH-UHFFFAOYSA-N
• XLogP: 1.46
• TPSA: 124.82 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 4
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	485.30
LogP ≤ 5	1.46
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (1-carbamoylcycloprop-2-en-1-yl) 2-(6-bromopyrazolo[1,5-a]pyrimidine-2-carbonyl)-1-methyl-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazine-6-carboxylate?

The IUPAC name of (1-carbamoylcycloprop-2-en-1-yl) 2-(6-bromopyrazolo[1,5-a]pyrimidine-2-carbonyl)-1-methyl-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazine-6-carboxylate (CID 91393807) is (1-carbamoylcycloprop-2-en-1-yl) 2-(6-bromopyrazolo[1,5-a]pyrimidine-2-carbonyl)-1-methyl-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazine-6-carboxylate.

What is the SMILES notation for (1-carbamoylcycloprop-2-en-1-yl) 2-(6-bromopyrazolo[1,5-a]pyrimidine-2-carbonyl)-1-methyl-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazine-6-carboxylate?

The canonical SMILES for (1-carbamoylcycloprop-2-en-1-yl) 2-(6-bromopyrazolo[1,5-a]pyrimidine-2-carbonyl)-1-methyl-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazine-6-carboxylate is CC1c2ccc(C(=O)OC3(C(N)=O)C=C3)n2CCN1C(=O)c1cc2ncc(Br)cn2n1.

What is the InChIKey of (1-carbamoylcycloprop-2-en-1-yl) 2-(6-bromopyrazolo[1,5-a]pyrimidine-2-carbonyl)-1-methyl-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazine-6-carboxylate?

The InChIKey is SUVRRCSEHGUEAH-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17BrN6O4/c1-11-14-2-3-15(18(29)31-20(4-5-20)19(22)30)26(14)7-6-25(11)17(28)13-8-16-23-9-12(21)10-27(16)24-13/h2-5,8-11H,6-7H2,1H3,(H2,22,30).

What are the key properties of (1-carbamoylcycloprop-2-en-1-yl) 2-(6-bromopyrazolo[1,5-a]pyrimidine-2-carbonyl)-1-methyl-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazine-6-carboxylate?

(1-carbamoylcycloprop-2-en-1-yl) 2-(6-bromopyrazolo[1,5-a]pyrimidine-2-carbonyl)-1-methyl-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazine-6-carboxylate has a molecular weight of 485.30 g/mol, XLogP of 1.46, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (1-carbamoylcycloprop-2-en-1-yl) 2-(6-bromopyrazolo[1,5-a]pyrimidine-2-carbonyl)-1-methyl-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazine-6-carboxylate is sourced from PubChem (CID 91393807), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).