(3aS,6aS)-1-[(1-ethylpyrazol-4-yl)methyl]-4-[(4-methylphenyl)methyl]-3,3a,6,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-5-one

C20H26N4O — CID 155875295

IUPAC(3aS,6aS)-1-[(1-ethylpyrazol-4-yl)methyl]-4-[(4-methylphenyl)methyl]-3,3a,6,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-5-one
SMILESCCn1cc(CN2CC[C@H]3[C@@H]2CC(=O)N3Cc2ccc(C)cc2)cn1
InChIInChI=1S/C20H26N4O/c1-3-23-13-17(11-21-23)12-22-9-8-18-19(22)10-20(25)24(18)14-16-6-4-15(2)5-7-16/h4-7,11,13,18-19H,3,8-10,12,14H2,1-2H3/t18-,19-/m0/s1
InChIKeyLHASAFJHSVCITG-OALUTQOASA-N
MW338.46 g/mol
LogP2.59
Rot. Bonds5

About (3aS,6aS)-1-[(1-ethylpyrazol-4-yl)methyl]-4-[(4-methylphenyl)methyl]-3,3a,6,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-5-one

(3aS,6aS)-1-[(1-ethylpyrazol-4-yl)methyl]-4-[(4-methylphenyl)methyl]-3,3a,6,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-5-one (PubChem CID 155875295) has the molecular formula C20H26N4O and a molecular weight of 338.46 g/mol. Its IUPAC name is (3aS,6aS)-1-[(1-ethylpyrazol-4-yl)methyl]-4-[(4-methylphenyl)methyl]-3,3a,6,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-5-one.

Molecular Properties

Compound Name(3aS,6aS)-1-[(1-ethylpyrazol-4-yl)methyl]-4-[(4-methylphenyl)methyl]-3,3a,6,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-5-one
PubChem CID155875295
Molecular FormulaC20H26N4O
Molecular Weight338.46 g/mol
Exact Mass338.21
IUPAC Name(3aS,6aS)-1-[(1-ethylpyrazol-4-yl)methyl]-4-[(4-methylphenyl)methyl]-3,3a,6,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-5-one
SMILESCCn1cc(CN2CC[C@H]3[C@@H]2CC(=O)N3Cc2ccc(C)cc2)cn1
InChIInChI=1S/C20H26N4O/c1-3-23-13-17(11-21-23)12-22-9-8-18-19(22)10-20(25)24(18)14-16-6-4-15(2)5-7-16/h4-7,11,13,18-19H,3,8-10,12,14H2,1-2H3/t18-,19-/m0/s1
InChIKeyLHASAFJHSVCITG-OALUTQOASA-N
XLogP2.59
TPSA41.37 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.46
LogP ≤ 52.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze (3aS,6aS)-1-[(1-ethylpyrazol-4-yl)methyl]-4-[(4-methylphenyl)methyl]-3,3a,6,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-5-one with MolForge

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Related Compounds

(3aS,6aS)-4-[(2,6-dichlorophenyl)methyl]-1-[(1-ethylpyrazol-4-yl)methyl]-3,3a,6,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-5-one
CID 131685476
(3aS,6aS)-4-[(4-methylphenyl)methyl]-1-(pyridin-3-ylmethyl)-3,3a,6,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-5-one
CID 131685698
(3aR,6aS)-1-[(1-methylpyrazol-4-yl)methyl]-4-[(2-methyl-1,3-thiazol-4-yl)methyl]-3,3a,6,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-5-one
CID 124817753
(3aS,6aS)-4-[(4-fluorophenyl)methyl]-1-(pyridin-4-ylmethyl)-3,3a,6,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-5-one
CID 131685676
2-[1-[(1-ethylpyrazol-4-yl)methyl]piperidin-2-yl]cyclohexan-1-one
CID 79536816
(4aR,7aS)-1-benzyl-4-[(1-ethylpyrazol-4-yl)methyl]-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazine 6,6-dioxide
CID 70743884
(3aS,6aS)-1-[[4-(diethylamino)phenyl]methyl]-4-[(4-methylsulfonylphenyl)methyl]-3,3a,6,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-5-one
CID 155874912
2-[4-[(1-ethylpyrazol-4-yl)methyl]-1-[(4-methylphenyl)methyl]piperazin-2-yl]ethanol
CID 45198634
(3aS,6aS)-1-[(4-methoxyphenyl)methyl]-4-[(6-methyl-2-pyridinyl)methyl]-3,3a,6,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-5-one
CID 97377137
(3aR,6aS)-1-benzyl-4-[(2-methyl-1,3-thiazol-4-yl)methyl]-3,3a,6,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-5-one
CID 97458755
(3aS,6aS)-1-[(3,3-difluorocyclobutyl)methyl]-4-[(4-methylphenyl)methyl]-3,3a,6,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-5-one;2,2,2-trifluoroacetic acid
CID 155869904
(3aR,6aS)-1-[(4-methoxyphenyl)methyl]-4-prop-2-enyl-3,3a,6,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-5-one
CID 124798377

Frequently Asked Questions

What is the IUPAC name of (3aS,6aS)-1-[(1-ethylpyrazol-4-yl)methyl]-4-[(4-methylphenyl)methyl]-3,3a,6,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-5-one?
The IUPAC name of (3aS,6aS)-1-[(1-ethylpyrazol-4-yl)methyl]-4-[(4-methylphenyl)methyl]-3,3a,6,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-5-one (CID 155875295) is (3aS,6aS)-1-[(1-ethylpyrazol-4-yl)methyl]-4-[(4-methylphenyl)methyl]-3,3a,6,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-5-one.
What is the SMILES notation for (3aS,6aS)-1-[(1-ethylpyrazol-4-yl)methyl]-4-[(4-methylphenyl)methyl]-3,3a,6,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-5-one?
The canonical SMILES for (3aS,6aS)-1-[(1-ethylpyrazol-4-yl)methyl]-4-[(4-methylphenyl)methyl]-3,3a,6,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-5-one is CCn1cc(CN2CC[C@H]3[C@@H]2CC(=O)N3Cc2ccc(C)cc2)cn1.
What is the InChIKey of (3aS,6aS)-1-[(1-ethylpyrazol-4-yl)methyl]-4-[(4-methylphenyl)methyl]-3,3a,6,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-5-one?
The InChIKey is LHASAFJHSVCITG-OALUTQOASA-N. The full InChI is InChI=1S/C20H26N4O/c1-3-23-13-17(11-21-23)12-22-9-8-18-19(22)10-20(25)24(18)14-16-6-4-15(2)5-7-16/h4-7,11,13,18-19H,3,8-10,12,14H2,1-2H3/t18-,19-/m0/s1.
What are the key properties of (3aS,6aS)-1-[(1-ethylpyrazol-4-yl)methyl]-4-[(4-methylphenyl)methyl]-3,3a,6,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-5-one?
(3aS,6aS)-1-[(1-ethylpyrazol-4-yl)methyl]-4-[(4-methylphenyl)methyl]-3,3a,6,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-5-one has a molecular weight of 338.46 g/mol, XLogP of 2.59, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,6aS)-1-[(1-ethylpyrazol-4-yl)methyl]-4-[(4-methylphenyl)methyl]-3,3a,6,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-5-one is sourced from PubChem (CID 155875295), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).