3-tert-butyl-1-[2-[(1R)-1-(3-chlorophenyl)-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]-2-oxoethyl]-1-(2-methylpropyl)urea

C24H33ClN4O2 — CID 93304920

About 3-tert-butyl-1-[2-[(1R)-1-(3-chlorophenyl)-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]-2-oxoethyl]-1-(2-methylpropyl)urea

3-tert-butyl-1-[2-[(1R)-1-(3-chlorophenyl)-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]-2-oxoethyl]-1-(2-methylpropyl)urea (PubChem CID 93304920) has the molecular formula C24H33ClN4O2 and a molecular weight of 445.01 g/mol. Its IUPAC name is 3-tert-butyl-1-[2-[(1R)-1-(3-chlorophenyl)-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]-2-oxoethyl]-1-(2-methylpropyl)urea.

Molecular Properties

• Compound Name: 3-tert-butyl-1-[2-[(1R)-1-(3-chlorophenyl)-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]-2-oxoethyl]-1-(2-methylpropyl)urea
• PubChem CID: 93304920
• Molecular Formula: C24H33ClN4O2
• Molecular Weight: 445.01 g/mol
• Exact Mass: 444.23
• IUPAC Name: 3-tert-butyl-1-[2-[(1R)-1-(3-chlorophenyl)-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]-2-oxoethyl]-1-(2-methylpropyl)urea
• SMILES: CC(C)CN(CC(=O)N1CCn2cccc2[C@H]1c1cccc(Cl)c1)C(=O)NC(C)(C)C
• InChI: InChI=1S/C24H33ClN4O2/c1-17(2)15-28(23(31)26-24(3,4)5)16-21(30)29-13-12-27-11-7-10-20(27)22(29)18-8-6-9-19(25)14-18/h6-11,14,17,22H,12-13,15-16H2,1-5H3,(H,26,31)/t22-/m1/s1
• InChIKey: PKEDFZOXPPBLNU-JOCHJYFZSA-N
• XLogP: 4.54
• TPSA: 57.58 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 5
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	445.01
LogP ≤ 5	4.54
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

What is the IUPAC name of 3-tert-butyl-1-[2-[(1R)-1-(3-chlorophenyl)-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]-2-oxoethyl]-1-(2-methylpropyl)urea?

The IUPAC name of 3-tert-butyl-1-[2-[(1R)-1-(3-chlorophenyl)-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]-2-oxoethyl]-1-(2-methylpropyl)urea (CID 93304920) is 3-tert-butyl-1-[2-[(1R)-1-(3-chlorophenyl)-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]-2-oxoethyl]-1-(2-methylpropyl)urea.

What is the SMILES notation for 3-tert-butyl-1-[2-[(1R)-1-(3-chlorophenyl)-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]-2-oxoethyl]-1-(2-methylpropyl)urea?

The canonical SMILES for 3-tert-butyl-1-[2-[(1R)-1-(3-chlorophenyl)-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]-2-oxoethyl]-1-(2-methylpropyl)urea is CC(C)CN(CC(=O)N1CCn2cccc2[C@H]1c1cccc(Cl)c1)C(=O)NC(C)(C)C.

What is the InChIKey of 3-tert-butyl-1-[2-[(1R)-1-(3-chlorophenyl)-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]-2-oxoethyl]-1-(2-methylpropyl)urea?

The InChIKey is PKEDFZOXPPBLNU-JOCHJYFZSA-N. The full InChI is InChI=1S/C24H33ClN4O2/c1-17(2)15-28(23(31)26-24(3,4)5)16-21(30)29-13-12-27-11-7-10-20(27)22(29)18-8-6-9-19(25)14-18/h6-11,14,17,22H,12-13,15-16H2,1-5H3,(H,26,31)/t22-/m1/s1.

What are the key properties of 3-tert-butyl-1-[2-[(1R)-1-(3-chlorophenyl)-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]-2-oxoethyl]-1-(2-methylpropyl)urea?

3-tert-butyl-1-[2-[(1R)-1-(3-chlorophenyl)-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]-2-oxoethyl]-1-(2-methylpropyl)urea has a molecular weight of 445.01 g/mol, XLogP of 4.54, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 3-tert-butyl-1-[2-[(1R)-1-(3-chlorophenyl)-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]-2-oxoethyl]-1-(2-methylpropyl)urea is sourced from PubChem (CID 93304920), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).