(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

C19H22Cl2N4O — CID 131685476

IUPAC(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
SMILESCCn1cc(CN2CC[C@H]3[C@@H]2CC(=O)N3Cc2c(Cl)cccc2Cl)cn1
InChIInChI=1S/C19H22Cl2N4O/c1-2-24-11-13(9-22-24)10-23-7-6-17-18(23)8-19(26)25(17)12-14-15(20)4-3-5-16(14)21/h3-5,9,11,17-18H,2,6-8,10,12H2,1H3/t17-,18-/m0/s1
InChIKeyAXSLEMRFPLUPKK-ROUUACIJSA-N
MW393.32 g/mol
LogP3.59
Rot. Bonds5

About (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

(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 (PubChem CID 131685476) has the molecular formula C19H22Cl2N4O and a molecular weight of 393.32 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID131685476
Molecular FormulaC19H22Cl2N4O
Molecular Weight393.32 g/mol
Exact Mass392.12
IUPAC Name(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
SMILESCCn1cc(CN2CC[C@H]3[C@@H]2CC(=O)N3Cc2c(Cl)cccc2Cl)cn1
InChIInChI=1S/C19H22Cl2N4O/c1-2-24-11-13(9-22-24)10-23-7-6-17-18(23)8-19(26)25(17)12-14-15(20)4-3-5-16(14)21/h3-5,9,11,17-18H,2,6-8,10,12H2,1H3/t17-,18-/m0/s1
InChIKeyAXSLEMRFPLUPKK-ROUUACIJSA-N
XLogP3.59
TPSA41.37 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.32
LogP ≤ 53.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze (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 with MolForge

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Related Compounds

(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
(3aS,6aS)-4-[(2,6-dichlorophenyl)methyl]-1-[[3-(trifluoromethyl)phenyl]methyl]-3,3a,6,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-5-one
CID 131685485
(3aS,6aS)-4-[(2,6-dichlorophenyl)methyl]-1-[(2-propan-2-yloxyphenyl)methyl]-3,3a,6,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-5-one
CID 131685530
(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
2-[1-[(1-ethylpyrazol-4-yl)methyl]piperidin-2-yl]cyclohexan-1-one
CID 79536816
(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
3-[[(3aS,6aR)-4-ethyl-5-oxo-3,3a,6,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-1-yl]methyl]benzonitrile
CID 98777131
(2S)-2-(1,3-dioxolan-2-yl)-1-[(1-ethylpyrazol-4-yl)methyl]piperidine
CID 97158796
(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)-4-benzyl-1-[(2,3-difluorophenyl)methyl]-3,3a,6,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-5-one
CID 131685444

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is CCn1cc(CN2CC[C@H]3[C@@H]2CC(=O)N3Cc2c(Cl)cccc2Cl)cn1.
What is the InChIKey of (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?
The InChIKey is AXSLEMRFPLUPKK-ROUUACIJSA-N. The full InChI is InChI=1S/C19H22Cl2N4O/c1-2-24-11-13(9-22-24)10-23-7-6-17-18(23)8-19(26)25(17)12-14-15(20)4-3-5-16(14)21/h3-5,9,11,17-18H,2,6-8,10,12H2,1H3/t17-,18-/m0/s1.
What are the key properties of (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?
(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 has a molecular weight of 393.32 g/mol, XLogP of 3.59, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 131685476), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).