1-[2-[1-(3-chlorophenyl)-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]-2-oxoethyl]-1-cyclopropyl-3,3-dimethylurea

C21H25ClN4O2 — CID 42812982

About 1-[2-[1-(3-chlorophenyl)-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]-2-oxoethyl]-1-cyclopropyl-3,3-dimethylurea

1-[2-[1-(3-chlorophenyl)-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]-2-oxoethyl]-1-cyclopropyl-3,3-dimethylurea (PubChem CID 42812982) has the molecular formula C21H25ClN4O2 and a molecular weight of 400.91 g/mol. Its IUPAC name is 1-[2-[1-(3-chlorophenyl)-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]-2-oxoethyl]-1-cyclopropyl-3,3-dimethylurea.

Molecular Properties

• Compound Name: 1-[2-[1-(3-chlorophenyl)-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]-2-oxoethyl]-1-cyclopropyl-3,3-dimethylurea
• PubChem CID: 42812982
• Molecular Formula: C21H25ClN4O2
• Molecular Weight: 400.91 g/mol
• Exact Mass: 400.17
• IUPAC Name: 1-[2-[1-(3-chlorophenyl)-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]-2-oxoethyl]-1-cyclopropyl-3,3-dimethylurea
• SMILES: CN(C)C(=O)N(CC(=O)N1CCn2cccc2C1c1cccc(Cl)c1)C1CC1
• InChI: InChI=1S/C21H25ClN4O2/c1-23(2)21(28)26(17-8-9-17)14-19(27)25-12-11-24-10-4-7-18(24)20(25)15-5-3-6-16(22)13-15/h3-7,10,13,17,20H,8-9,11-12,14H2,1-2H3
• InChIKey: NESNXQSQDUGMAP-UHFFFAOYSA-N
• XLogP: 3.22
• TPSA: 48.79 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 4
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	400.91
LogP ≤ 5	3.22
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

What is the IUPAC name of 1-[2-[1-(3-chlorophenyl)-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]-2-oxoethyl]-1-cyclopropyl-3,3-dimethylurea?

The IUPAC name of 1-[2-[1-(3-chlorophenyl)-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]-2-oxoethyl]-1-cyclopropyl-3,3-dimethylurea (CID 42812982) is 1-[2-[1-(3-chlorophenyl)-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]-2-oxoethyl]-1-cyclopropyl-3,3-dimethylurea.

What is the SMILES notation for 1-[2-[1-(3-chlorophenyl)-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]-2-oxoethyl]-1-cyclopropyl-3,3-dimethylurea?

The canonical SMILES for 1-[2-[1-(3-chlorophenyl)-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]-2-oxoethyl]-1-cyclopropyl-3,3-dimethylurea is CN(C)C(=O)N(CC(=O)N1CCn2cccc2C1c1cccc(Cl)c1)C1CC1.

What is the InChIKey of 1-[2-[1-(3-chlorophenyl)-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]-2-oxoethyl]-1-cyclopropyl-3,3-dimethylurea?

The InChIKey is NESNXQSQDUGMAP-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25ClN4O2/c1-23(2)21(28)26(17-8-9-17)14-19(27)25-12-11-24-10-4-7-18(24)20(25)15-5-3-6-16(22)13-15/h3-7,10,13,17,20H,8-9,11-12,14H2,1-2H3.

What are the key properties of 1-[2-[1-(3-chlorophenyl)-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]-2-oxoethyl]-1-cyclopropyl-3,3-dimethylurea?

1-[2-[1-(3-chlorophenyl)-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]-2-oxoethyl]-1-cyclopropyl-3,3-dimethylurea has a molecular weight of 400.91 g/mol, XLogP of 3.22, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[2-[1-(3-chlorophenyl)-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]-2-oxoethyl]-1-cyclopropyl-3,3-dimethylurea is sourced from PubChem (CID 42812982), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).