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

C22H28Cl2N4O2 — CID 93304570

IUPAC3-tert-butyl-1-[2-[(1R)-1-(3,4-dichlorophenyl)-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]-2-oxoethyl]-1-ethylurea
SMILESCCN(CC(=O)N1CCn2cccc2[C@H]1c1ccc(Cl)c(Cl)c1)C(=O)NC(C)(C)C
InChIInChI=1S/C22H28Cl2N4O2/c1-5-26(21(30)25-22(2,3)4)14-19(29)28-12-11-27-10-6-7-18(27)20(28)15-8-9-16(23)17(24)13-15/h6-10,13,20H,5,11-12,14H2,1-4H3,(H,25,30)/t20-/m1/s1
InChIKeyPLROZPAHUYYSJC-HXUWFJFHSA-N
MW451.40 g/mol
LogP4.56
Rot. Bonds4

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

3-tert-butyl-1-[2-[(1R)-1-(3,4-dichlorophenyl)-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]-2-oxoethyl]-1-ethylurea (PubChem CID 93304570) has the molecular formula C22H28Cl2N4O2 and a molecular weight of 451.40 g/mol. Its IUPAC name is 3-tert-butyl-1-[2-[(1R)-1-(3,4-dichlorophenyl)-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]-2-oxoethyl]-1-ethylurea.

Molecular Properties

Compound Name3-tert-butyl-1-[2-[(1R)-1-(3,4-dichlorophenyl)-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]-2-oxoethyl]-1-ethylurea
PubChem CID93304570
Molecular FormulaC22H28Cl2N4O2
Molecular Weight451.40 g/mol
Exact Mass450.16
IUPAC Name3-tert-butyl-1-[2-[(1R)-1-(3,4-dichlorophenyl)-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]-2-oxoethyl]-1-ethylurea
SMILESCCN(CC(=O)N1CCn2cccc2[C@H]1c1ccc(Cl)c(Cl)c1)C(=O)NC(C)(C)C
InChIInChI=1S/C22H28Cl2N4O2/c1-5-26(21(30)25-22(2,3)4)14-19(29)28-12-11-27-10-6-7-18(27)20(28)15-8-9-16(23)17(24)13-15/h6-10,13,20H,5,11-12,14H2,1-4H3,(H,25,30)/t20-/m1/s1
InChIKeyPLROZPAHUYYSJC-HXUWFJFHSA-N
XLogP4.56
TPSA57.58 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.40
LogP ≤ 54.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

3-tert-butyl-1-ethyl-1-[2-oxo-2-[(1R)-1-phenyl-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]ethyl]urea
CID 93305363
N-[2-[1-(3,4-dichlorophenyl)-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]-2-oxoethyl]-N-ethylmethanesulfonamide
CID 83282094
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
N-cyclopropyl-N-[2-[1-(3,4-dichlorophenyl)-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]-2-oxoethyl]-2-methylpropanamide
CID 25072020
3-chloro-N-ethyl-N-[2-oxo-2-(1-phenyl-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)ethyl]benzamide
CID 42797998
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CID 42813096
N-[2-[1-(2-chlorophenyl)-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]-2-oxoethyl]-N-ethylpropanamide
CID 42814082
N-ethyl-N-[2-[(1S)-1-(3-methylphenyl)-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]-2-oxoethyl]cyclobutanecarboxamide
CID 11922831
1-tert-butyl-3-ethyl-1-[2-oxo-2-(1-phenyl-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)ethyl]urea
CID 42813729
N-ethyl-2-methoxy-N-[2-oxo-2-(1-phenyl-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)ethyl]acetamide
CID 42813720
1-(3,4-dichlorophenyl)-N-phenyl-1,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepine-2-carboxamide
CID 42741062
methyl N-[2-[1-(3-chlorophenyl)-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]-2-oxoethyl]-N-(2-methylpropyl)carbamate
CID 42812978

Frequently Asked Questions

What is the IUPAC name of 3-tert-butyl-1-[2-[(1R)-1-(3,4-dichlorophenyl)-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]-2-oxoethyl]-1-ethylurea?
The IUPAC name of 3-tert-butyl-1-[2-[(1R)-1-(3,4-dichlorophenyl)-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]-2-oxoethyl]-1-ethylurea (CID 93304570) is 3-tert-butyl-1-[2-[(1R)-1-(3,4-dichlorophenyl)-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]-2-oxoethyl]-1-ethylurea.
What is the SMILES notation for 3-tert-butyl-1-[2-[(1R)-1-(3,4-dichlorophenyl)-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]-2-oxoethyl]-1-ethylurea?
The canonical SMILES for 3-tert-butyl-1-[2-[(1R)-1-(3,4-dichlorophenyl)-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]-2-oxoethyl]-1-ethylurea is CCN(CC(=O)N1CCn2cccc2[C@H]1c1ccc(Cl)c(Cl)c1)C(=O)NC(C)(C)C.
What is the InChIKey of 3-tert-butyl-1-[2-[(1R)-1-(3,4-dichlorophenyl)-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]-2-oxoethyl]-1-ethylurea?
The InChIKey is PLROZPAHUYYSJC-HXUWFJFHSA-N. The full InChI is InChI=1S/C22H28Cl2N4O2/c1-5-26(21(30)25-22(2,3)4)14-19(29)28-12-11-27-10-6-7-18(27)20(28)15-8-9-16(23)17(24)13-15/h6-10,13,20H,5,11-12,14H2,1-4H3,(H,25,30)/t20-/m1/s1.
What are the key properties of 3-tert-butyl-1-[2-[(1R)-1-(3,4-dichlorophenyl)-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]-2-oxoethyl]-1-ethylurea?
3-tert-butyl-1-[2-[(1R)-1-(3,4-dichlorophenyl)-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]-2-oxoethyl]-1-ethylurea has a molecular weight of 451.40 g/mol, XLogP of 4.56, 4 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-(3,4-dichlorophenyl)-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]-2-oxoethyl]-1-ethylurea is sourced from PubChem (CID 93304570), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).