(3aS,6aS)-5-[3-(4-methylphenyl)-1-phenylpyrazole-4-carbonyl]-1,2,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-3-one

C23H22N4O2 — CID 163317728

IUPAC(3aS,6aS)-5-[3-(4-methylphenyl)-1-phenylpyrazole-4-carbonyl]-1,2,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-3-one
SMILESCc1ccc(-c2nn(-c3ccccc3)cc2C(=O)N2C[C@@H]3CNC(=O)[C@@H]3C2)cc1
InChIInChI=1S/C23H22N4O2/c1-15-7-9-16(10-8-15)21-20(14-27(25-21)18-5-3-2-4-6-18)23(29)26-12-17-11-24-22(28)19(17)13-26/h2-10,14,17,19H,11-13H2,1H3,(H,24,28)/t17-,19+/m0/s1
InChIKeyGYTZACLJFGIPFC-PKOBYXMFSA-N
MW386.46 g/mol
LogP2.67
Rot. Bonds3

About (3aS,6aS)-5-[3-(4-methylphenyl)-1-phenylpyrazole-4-carbonyl]-1,2,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-3-one

(3aS,6aS)-5-[3-(4-methylphenyl)-1-phenylpyrazole-4-carbonyl]-1,2,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-3-one (PubChem CID 163317728) has the molecular formula C23H22N4O2 and a molecular weight of 386.46 g/mol. Its IUPAC name is (3aS,6aS)-5-[3-(4-methylphenyl)-1-phenylpyrazole-4-carbonyl]-1,2,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-3-one.

Molecular Properties

Compound Name(3aS,6aS)-5-[3-(4-methylphenyl)-1-phenylpyrazole-4-carbonyl]-1,2,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-3-one
PubChem CID163317728
Molecular FormulaC23H22N4O2
Molecular Weight386.46 g/mol
Exact Mass386.17
IUPAC Name(3aS,6aS)-5-[3-(4-methylphenyl)-1-phenylpyrazole-4-carbonyl]-1,2,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-3-one
SMILESCc1ccc(-c2nn(-c3ccccc3)cc2C(=O)N2C[C@@H]3CNC(=O)[C@@H]3C2)cc1
InChIInChI=1S/C23H22N4O2/c1-15-7-9-16(10-8-15)21-20(14-27(25-21)18-5-3-2-4-6-18)23(29)26-12-17-11-24-22(28)19(17)13-26/h2-10,14,17,19H,11-13H2,1H3,(H,24,28)/t17-,19+/m0/s1
InChIKeyGYTZACLJFGIPFC-PKOBYXMFSA-N
XLogP2.67
TPSA67.23 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.46
LogP ≤ 52.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze (3aS,6aS)-5-[3-(4-methylphenyl)-1-phenylpyrazole-4-carbonyl]-1,2,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-3-one with MolForge

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Related Compounds

(3aS,6aR)-5-[3-(4-fluorophenyl)-1-phenylpyrazole-4-carbonyl]-3a,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrol-3-one
CID 162636661
[(3aR,6aS)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-[3-(4-methoxyphenyl)-1-phenylpyrazol-4-yl]methanone;hydrochloride
CID 120657857
[1-(4-methylphenyl)-3-phenylpyrazol-4-yl]-pyrrolidin-1-ylmethanone
CID 29200834
1-[4-[1-(4-methylphenyl)-3-phenylpyrazole-4-carbonyl]piperazin-1-yl]ethanone
CID 29202210
[(3S,4R)-3-hydroxy-4-(hydroxymethyl)piperidin-1-yl]-[3-(4-methylphenyl)-1-phenylpyrazol-4-yl]methanone
CID 155492081
(8aR)-7-[3-(4-methylphenyl)-1-phenylpyrazole-4-carbonyl]-5,6,8,8a-tetrahydro-1H-[1,3]oxazolo[3,4-a]pyrazin-3-one
CID 126439989
3-(4-methylphenyl)-1-phenylpyrazole-4-carboxamide
CID 2360724
3-(4-methylphenyl)-1-phenylpyrazole-4-carbonyl chloride
CID 12965031
[4-[1-(4-fluorophenyl)-3-(4-methylphenyl)pyrazole-4-carbonyl]piperazin-1-yl]-(2-hydroxyphenyl)methanone
CID 55850978
[4-(1-aminoethyl)piperidin-1-yl]-[1-(4-methylphenyl)-3-phenylpyrazol-4-yl]methanone;hydrochloride
CID 119517892
(3aS,6aS)-5-(3-methyl-1-phenylthieno[3,2-d]pyrazole-5-carbonyl)-1,2,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-3-one
CID 163307602
cyclopropyl-[4-[3-(4-fluorophenyl)-1-phenylpyrazole-4-carbonyl]piperazin-1-yl]methanone
CID 17430545

Frequently Asked Questions

What is the IUPAC name of (3aS,6aS)-5-[3-(4-methylphenyl)-1-phenylpyrazole-4-carbonyl]-1,2,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-3-one?
The IUPAC name of (3aS,6aS)-5-[3-(4-methylphenyl)-1-phenylpyrazole-4-carbonyl]-1,2,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-3-one (CID 163317728) is (3aS,6aS)-5-[3-(4-methylphenyl)-1-phenylpyrazole-4-carbonyl]-1,2,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-3-one.
What is the SMILES notation for (3aS,6aS)-5-[3-(4-methylphenyl)-1-phenylpyrazole-4-carbonyl]-1,2,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-3-one?
The canonical SMILES for (3aS,6aS)-5-[3-(4-methylphenyl)-1-phenylpyrazole-4-carbonyl]-1,2,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-3-one is Cc1ccc(-c2nn(-c3ccccc3)cc2C(=O)N2C[C@@H]3CNC(=O)[C@@H]3C2)cc1.
What is the InChIKey of (3aS,6aS)-5-[3-(4-methylphenyl)-1-phenylpyrazole-4-carbonyl]-1,2,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-3-one?
The InChIKey is GYTZACLJFGIPFC-PKOBYXMFSA-N. The full InChI is InChI=1S/C23H22N4O2/c1-15-7-9-16(10-8-15)21-20(14-27(25-21)18-5-3-2-4-6-18)23(29)26-12-17-11-24-22(28)19(17)13-26/h2-10,14,17,19H,11-13H2,1H3,(H,24,28)/t17-,19+/m0/s1.
What are the key properties of (3aS,6aS)-5-[3-(4-methylphenyl)-1-phenylpyrazole-4-carbonyl]-1,2,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-3-one?
(3aS,6aS)-5-[3-(4-methylphenyl)-1-phenylpyrazole-4-carbonyl]-1,2,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-3-one has a molecular weight of 386.46 g/mol, XLogP of 2.67, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,6aS)-5-[3-(4-methylphenyl)-1-phenylpyrazole-4-carbonyl]-1,2,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-3-one is sourced from PubChem (CID 163317728), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).