3-[2-(3-methylphenyl)-3-pyrrol-1-yl-4,6-dihydropyrrolo[3,4-c]pyrazole-5-carbonyl]chromen-2-one

C26H20N4O3 — CID 90501795

IUPAC3-[2-(3-methylphenyl)-3-pyrrol-1-yl-4,6-dihydropyrrolo[3,4-c]pyrazole-5-carbonyl]chromen-2-one
SMILESCc1cccc(-n2nc3c(c2-n2cccc2)CN(C(=O)c2cc4ccccc4oc2=O)C3)c1
InChIInChI=1S/C26H20N4O3/c1-17-7-6-9-19(13-17)30-24(28-11-4-5-12-28)21-15-29(16-22(21)27-30)25(31)20-14-18-8-2-3-10-23(18)33-26(20)32/h2-14H,15-16H2,1H3
InChIKeyGHAPPSFITNMBOY-UHFFFAOYSA-N
MW436.47 g/mol
LogP4.23
Rot. Bonds3

About 3-[2-(3-methylphenyl)-3-pyrrol-1-yl-4,6-dihydropyrrolo[3,4-c]pyrazole-5-carbonyl]chromen-2-one

3-[2-(3-methylphenyl)-3-pyrrol-1-yl-4,6-dihydropyrrolo[3,4-c]pyrazole-5-carbonyl]chromen-2-one (PubChem CID 90501795) has the molecular formula C26H20N4O3 and a molecular weight of 436.47 g/mol. Its IUPAC name is 3-[2-(3-methylphenyl)-3-pyrrol-1-yl-4,6-dihydropyrrolo[3,4-c]pyrazole-5-carbonyl]chromen-2-one.

Molecular Properties

Compound Name3-[2-(3-methylphenyl)-3-pyrrol-1-yl-4,6-dihydropyrrolo[3,4-c]pyrazole-5-carbonyl]chromen-2-one
PubChem CID90501795
Molecular FormulaC26H20N4O3
Molecular Weight436.47 g/mol
Exact Mass436.15
IUPAC Name3-[2-(3-methylphenyl)-3-pyrrol-1-yl-4,6-dihydropyrrolo[3,4-c]pyrazole-5-carbonyl]chromen-2-one
SMILESCc1cccc(-n2nc3c(c2-n2cccc2)CN(C(=O)c2cc4ccccc4oc2=O)C3)c1
InChIInChI=1S/C26H20N4O3/c1-17-7-6-9-19(13-17)30-24(28-11-4-5-12-28)21-15-29(16-22(21)27-30)25(31)20-14-18-8-2-3-10-23(18)33-26(20)32/h2-14H,15-16H2,1H3
InChIKeyGHAPPSFITNMBOY-UHFFFAOYSA-N
XLogP4.23
TPSA73.27 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.47
LogP ≤ 54.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

(2-chlorophenyl)-[2-(3-methylphenyl)-3-pyrrol-1-yl-4,6-dihydropyrrolo[3,4-c]pyrazol-5-yl]methanone
CID 90501729
(5-bromofuran-2-yl)-[2-(3-methylphenyl)-3-pyrrol-1-yl-4,6-dihydropyrrolo[3,4-c]pyrazol-5-yl]methanone
CID 90501793
[2-(3-methylphenyl)-3-pyrrol-1-yl-4,6-dihydropyrrolo[3,4-c]pyrazol-5-yl]-(1,2-oxazol-5-yl)methanone
CID 90501627
(2,3-dimethoxyphenyl)-[2-(3-methylphenyl)-3-pyrrol-1-yl-4,6-dihydropyrrolo[3,4-c]pyrazol-5-yl]methanone
CID 90501721
[2-(3-methylphenyl)-3-pyrrol-1-yl-4,6-dihydropyrrolo[3,4-c]pyrazol-5-yl]-(5-phenyl-1,2-oxazol-3-yl)methanone
CID 90501816
(3,4-diethoxyphenyl)-[2-(3-methylphenyl)-3-pyrrol-1-yl-4,6-dihydropyrrolo[3,4-c]pyrazol-5-yl]methanone
CID 90501724
1-[2-(3-methylphenyl)-3-pyrrol-1-yl-4,6-dihydropyrrolo[3,4-c]pyrazol-5-yl]-2-phenylbutan-1-one
CID 90501787
[2-[2-(4-methylphenyl)-3-pyrrol-1-yl-4,6-dihydropyrrolo[3,4-c]pyrazole-5-carbonyl]phenyl]-phenylmethanone
CID 90501447
3-[4-(4-methylbenzoyl)piperazine-1-carbonyl]chromen-2-one
CID 39572437
3-[4-(2-oxochromene-3-carbonyl)-1,4-diazepane-1-carbonyl]chromen-2-one
CID 1224770
3-(azepane-1-carbonyl)chromen-2-one
CID 716526
[2-(3,4-dimethylphenyl)-3-pyrrol-1-yl-4,6-dihydropyrrolo[3,4-c]pyrazol-5-yl]-(4-methylphenyl)methanone
CID 90502334

Frequently Asked Questions

What is the IUPAC name of 3-[2-(3-methylphenyl)-3-pyrrol-1-yl-4,6-dihydropyrrolo[3,4-c]pyrazole-5-carbonyl]chromen-2-one?
The IUPAC name of 3-[2-(3-methylphenyl)-3-pyrrol-1-yl-4,6-dihydropyrrolo[3,4-c]pyrazole-5-carbonyl]chromen-2-one (CID 90501795) is 3-[2-(3-methylphenyl)-3-pyrrol-1-yl-4,6-dihydropyrrolo[3,4-c]pyrazole-5-carbonyl]chromen-2-one.
What is the SMILES notation for 3-[2-(3-methylphenyl)-3-pyrrol-1-yl-4,6-dihydropyrrolo[3,4-c]pyrazole-5-carbonyl]chromen-2-one?
The canonical SMILES for 3-[2-(3-methylphenyl)-3-pyrrol-1-yl-4,6-dihydropyrrolo[3,4-c]pyrazole-5-carbonyl]chromen-2-one is Cc1cccc(-n2nc3c(c2-n2cccc2)CN(C(=O)c2cc4ccccc4oc2=O)C3)c1.
What is the InChIKey of 3-[2-(3-methylphenyl)-3-pyrrol-1-yl-4,6-dihydropyrrolo[3,4-c]pyrazole-5-carbonyl]chromen-2-one?
The InChIKey is GHAPPSFITNMBOY-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H20N4O3/c1-17-7-6-9-19(13-17)30-24(28-11-4-5-12-28)21-15-29(16-22(21)27-30)25(31)20-14-18-8-2-3-10-23(18)33-26(20)32/h2-14H,15-16H2,1H3.
What are the key properties of 3-[2-(3-methylphenyl)-3-pyrrol-1-yl-4,6-dihydropyrrolo[3,4-c]pyrazole-5-carbonyl]chromen-2-one?
3-[2-(3-methylphenyl)-3-pyrrol-1-yl-4,6-dihydropyrrolo[3,4-c]pyrazole-5-carbonyl]chromen-2-one has a molecular weight of 436.47 g/mol, XLogP of 4.23, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(3-methylphenyl)-3-pyrrol-1-yl-4,6-dihydropyrrolo[3,4-c]pyrazole-5-carbonyl]chromen-2-one is sourced from PubChem (CID 90501795), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).