(3aR,6aS)-5-[1-(4-methylphenyl)-4,5,6,7-tetrahydroindazole-3-carbonyl]-3a,4,6,6a-tetrahydropyrrolo[3,4-c]pyrrole-1,3-dione

C21H22N4O3 — CID 128596945

IUPAC(3aR,6aS)-5-[1-(4-methylphenyl)-4,5,6,7-tetrahydroindazole-3-carbonyl]-3a,4,6,6a-tetrahydropyrrolo[3,4-c]pyrrole-1,3-dione
SMILESCc1ccc(-n2nc(C(=O)N3C[C@@H]4C(=O)NC(=O)[C@@H]4C3)c3c2CCCC3)cc1
InChIInChI=1S/C21H22N4O3/c1-12-6-8-13(9-7-12)25-17-5-3-2-4-14(17)18(23-25)21(28)24-10-15-16(11-24)20(27)22-19(15)26/h6-9,15-16H,2-5,10-11H2,1H3,(H,22,26,27)/t15-,16+
InChIKeyRTMFVPIWRASXMD-IYBDPMFKSA-N
MW378.43 g/mol
LogP1.40
Rot. Bonds2

About (3aR,6aS)-5-[1-(4-methylphenyl)-4,5,6,7-tetrahydroindazole-3-carbonyl]-3a,4,6,6a-tetrahydropyrrolo[3,4-c]pyrrole-1,3-dione

(3aR,6aS)-5-[1-(4-methylphenyl)-4,5,6,7-tetrahydroindazole-3-carbonyl]-3a,4,6,6a-tetrahydropyrrolo[3,4-c]pyrrole-1,3-dione (PubChem CID 128596945) has the molecular formula C21H22N4O3 and a molecular weight of 378.43 g/mol. Its IUPAC name is (3aR,6aS)-5-[1-(4-methylphenyl)-4,5,6,7-tetrahydroindazole-3-carbonyl]-3a,4,6,6a-tetrahydropyrrolo[3,4-c]pyrrole-1,3-dione.

Molecular Properties

Compound Name(3aR,6aS)-5-[1-(4-methylphenyl)-4,5,6,7-tetrahydroindazole-3-carbonyl]-3a,4,6,6a-tetrahydropyrrolo[3,4-c]pyrrole-1,3-dione
PubChem CID128596945
Molecular FormulaC21H22N4O3
Molecular Weight378.43 g/mol
Exact Mass378.17
IUPAC Name(3aR,6aS)-5-[1-(4-methylphenyl)-4,5,6,7-tetrahydroindazole-3-carbonyl]-3a,4,6,6a-tetrahydropyrrolo[3,4-c]pyrrole-1,3-dione
SMILESCc1ccc(-n2nc(C(=O)N3C[C@@H]4C(=O)NC(=O)[C@@H]4C3)c3c2CCCC3)cc1
InChIInChI=1S/C21H22N4O3/c1-12-6-8-13(9-7-12)25-17-5-3-2-4-14(17)18(23-25)21(28)24-10-15-16(11-24)20(27)22-19(15)26/h6-9,15-16H,2-5,10-11H2,1H3,(H,22,26,27)/t15-,16+
InChIKeyRTMFVPIWRASXMD-IYBDPMFKSA-N
XLogP1.40
TPSA84.30 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.43
LogP ≤ 51.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Related Compounds

3,9-diazabicyclo[4.2.1]nonan-3-yl-[1-(4-methylphenyl)-4,5,6,7-tetrahydroindazol-3-yl]methanone
CID 119638268
1-(4-methylphenyl)-4,5,6,7-tetrahydroindazole-3-carboxylic acid
CID 16776357
1-[1-(4-methylphenyl)-5,6-dihydro-4H-cyclopenta[d]pyrazole-3-carbonyl]piperidine-4-carboxylic acid
CID 119166353
[4-(methylamino)piperidin-1-yl]-[1-(4-methylphenyl)-5,6-dihydro-4H-cyclopenta[d]pyrazol-3-yl]methanone
CID 119559896
4-[1-(4-methylphenyl)-5,6-dihydro-4H-cyclopenta[d]pyrazole-3-carbonyl]piperazin-2-one
CID 37002063
[4-(methylamino)piperidin-1-yl]-[1-(4-methylphenyl)-5,6-dihydro-4H-cyclopenta[d]pyrazol-3-yl]methanone;hydrochloride
CID 119559895
[4-(methylaminomethyl)piperidin-1-yl]-[1-(4-methylphenyl)-4,5,6,7-tetrahydroindazol-3-yl]methanone
CID 119545856
(2,3-dimethylpiperazin-1-yl)-[1-(4-methylphenyl)-4,5,6,7-tetrahydroindazol-3-yl]methanone;hydrochloride
CID 120571447
(4-amino-3,3-dimethylpiperidin-1-yl)-[1-(4-methylphenyl)-5,6-dihydro-4H-cyclopenta[d]pyrazol-3-yl]methanone;hydrochloride
CID 120820092
[1-(4-fluorophenyl)-4,5,6,7-tetrahydroindazol-3-yl]-[3-(methylamino)pyrrolidin-1-yl]methanone;hydrochloride
CID 75495801
[2-(aminomethyl)pyrrolidin-1-yl]-[1-(4-methylphenyl)-4,5,6,7-tetrahydroindazol-3-yl]methanone;hydrochloride
CID 119633659
[(3aR,6aS)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-(1-phenyl-5,6-dihydro-4H-cyclopenta[d]pyrazol-3-yl)methanone
CID 120657503

Frequently Asked Questions

What is the IUPAC name of (3aR,6aS)-5-[1-(4-methylphenyl)-4,5,6,7-tetrahydroindazole-3-carbonyl]-3a,4,6,6a-tetrahydropyrrolo[3,4-c]pyrrole-1,3-dione?
The IUPAC name of (3aR,6aS)-5-[1-(4-methylphenyl)-4,5,6,7-tetrahydroindazole-3-carbonyl]-3a,4,6,6a-tetrahydropyrrolo[3,4-c]pyrrole-1,3-dione (CID 128596945) is (3aR,6aS)-5-[1-(4-methylphenyl)-4,5,6,7-tetrahydroindazole-3-carbonyl]-3a,4,6,6a-tetrahydropyrrolo[3,4-c]pyrrole-1,3-dione.
What is the SMILES notation for (3aR,6aS)-5-[1-(4-methylphenyl)-4,5,6,7-tetrahydroindazole-3-carbonyl]-3a,4,6,6a-tetrahydropyrrolo[3,4-c]pyrrole-1,3-dione?
The canonical SMILES for (3aR,6aS)-5-[1-(4-methylphenyl)-4,5,6,7-tetrahydroindazole-3-carbonyl]-3a,4,6,6a-tetrahydropyrrolo[3,4-c]pyrrole-1,3-dione is Cc1ccc(-n2nc(C(=O)N3C[C@@H]4C(=O)NC(=O)[C@@H]4C3)c3c2CCCC3)cc1.
What is the InChIKey of (3aR,6aS)-5-[1-(4-methylphenyl)-4,5,6,7-tetrahydroindazole-3-carbonyl]-3a,4,6,6a-tetrahydropyrrolo[3,4-c]pyrrole-1,3-dione?
The InChIKey is RTMFVPIWRASXMD-IYBDPMFKSA-N. The full InChI is InChI=1S/C21H22N4O3/c1-12-6-8-13(9-7-12)25-17-5-3-2-4-14(17)18(23-25)21(28)24-10-15-16(11-24)20(27)22-19(15)26/h6-9,15-16H,2-5,10-11H2,1H3,(H,22,26,27)/t15-,16+.
What are the key properties of (3aR,6aS)-5-[1-(4-methylphenyl)-4,5,6,7-tetrahydroindazole-3-carbonyl]-3a,4,6,6a-tetrahydropyrrolo[3,4-c]pyrrole-1,3-dione?
(3aR,6aS)-5-[1-(4-methylphenyl)-4,5,6,7-tetrahydroindazole-3-carbonyl]-3a,4,6,6a-tetrahydropyrrolo[3,4-c]pyrrole-1,3-dione has a molecular weight of 378.43 g/mol, XLogP of 1.40, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,6aS)-5-[1-(4-methylphenyl)-4,5,6,7-tetrahydroindazole-3-carbonyl]-3a,4,6,6a-tetrahydropyrrolo[3,4-c]pyrrole-1,3-dione is sourced from PubChem (CID 128596945), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).