1-[2-(2-methylphenyl)-3-pyrrol-1-yl-4,6-dihydropyrrolo[3,4-c]pyrazol-5-yl]-2-(4-nitrophenyl)ethanone

C24H21N5O3 — CID 90501996

IUPAC1-[2-(2-methylphenyl)-3-pyrrol-1-yl-4,6-dihydropyrrolo[3,4-c]pyrazol-5-yl]-2-(4-nitrophenyl)ethanone
SMILESCc1ccccc1-n1nc2c(c1-n1cccc1)CN(C(=O)Cc1ccc([N+](=O)[O-])cc1)C2
InChIInChI=1S/C24H21N5O3/c1-17-6-2-3-7-22(17)28-24(26-12-4-5-13-26)20-15-27(16-21(20)25-28)23(30)14-18-8-10-19(11-9-18)29(31)32/h2-13H,14-16H2,1H3
InChIKeyPIVXOCJMUPAWMM-UHFFFAOYSA-N
MW427.46 g/mol
LogP3.96
Rot. Bonds5

About 1-[2-(2-methylphenyl)-3-pyrrol-1-yl-4,6-dihydropyrrolo[3,4-c]pyrazol-5-yl]-2-(4-nitrophenyl)ethanone

1-[2-(2-methylphenyl)-3-pyrrol-1-yl-4,6-dihydropyrrolo[3,4-c]pyrazol-5-yl]-2-(4-nitrophenyl)ethanone (PubChem CID 90501996) has the molecular formula C24H21N5O3 and a molecular weight of 427.46 g/mol. Its IUPAC name is 1-[2-(2-methylphenyl)-3-pyrrol-1-yl-4,6-dihydropyrrolo[3,4-c]pyrazol-5-yl]-2-(4-nitrophenyl)ethanone.

Molecular Properties

Compound Name1-[2-(2-methylphenyl)-3-pyrrol-1-yl-4,6-dihydropyrrolo[3,4-c]pyrazol-5-yl]-2-(4-nitrophenyl)ethanone
PubChem CID90501996
Molecular FormulaC24H21N5O3
Molecular Weight427.46 g/mol
Exact Mass427.16
IUPAC Name1-[2-(2-methylphenyl)-3-pyrrol-1-yl-4,6-dihydropyrrolo[3,4-c]pyrazol-5-yl]-2-(4-nitrophenyl)ethanone
SMILESCc1ccccc1-n1nc2c(c1-n1cccc1)CN(C(=O)Cc1ccc([N+](=O)[O-])cc1)C2
InChIInChI=1S/C24H21N5O3/c1-17-6-2-3-7-22(17)28-24(26-12-4-5-13-26)20-15-27(16-21(20)25-28)23(30)14-18-8-10-19(11-9-18)29(31)32/h2-13H,14-16H2,1H3
InChIKeyPIVXOCJMUPAWMM-UHFFFAOYSA-N
XLogP3.96
TPSA86.20 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.46
LogP ≤ 53.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

1-[2-(2-methylphenyl)-3-pyrrol-1-yl-4,6-dihydropyrrolo[3,4-c]pyrazol-5-yl]-2-phenylethanone
CID 90501990
4-chloro-1-[2-(2-methylphenyl)-3-pyrrol-1-yl-4,6-dihydropyrrolo[3,4-c]pyrazol-5-yl]butan-1-one
CID 90501914
2-(3-methylphenoxy)-1-[2-(2-methylphenyl)-3-pyrrol-1-yl-4,6-dihydropyrrolo[3,4-c]pyrazol-5-yl]ethanone
CID 90501984
1-[2-(2-methylphenyl)-3-pyrrol-1-yl-4,6-dihydropyrrolo[3,4-c]pyrazol-5-yl]-2-(4-propan-2-ylphenoxy)ethanone
CID 90501986
(2,6-difluorophenyl)-[2-(2-methylphenyl)-3-pyrrol-1-yl-4,6-dihydropyrrolo[3,4-c]pyrazol-5-yl]methanone
CID 90501948
[2-[2-(2-methylphenyl)-3-pyrrol-1-yl-4,6-dihydropyrrolo[3,4-c]pyrazole-5-carbonyl]phenyl]-phenylmethanone
CID 90501874
3-[2-(2-methylphenyl)-3-pyrrol-1-yl-4,6-dihydropyrrolo[3,4-c]pyrazole-5-carbonyl]-1H-pyridazin-6-one
CID 56724298
2-(3,4-dimethoxyphenyl)-1-[2-(3-methylphenyl)-3-pyrrol-1-yl-4,6-dihydropyrrolo[3,4-c]pyrazol-5-yl]ethanone
CID 90501780
2,1,3-benzothiadiazol-5-yl-[2-(2-methylphenyl)-3-pyrrol-1-yl-4,6-dihydropyrrolo[3,4-c]pyrazol-5-yl]methanone
CID 90502048
[2-(3,4-dimethylphenyl)-3-pyrrol-1-yl-4,6-dihydropyrrolo[3,4-c]pyrazol-5-yl]-(3-nitrophenyl)methanone
CID 90502366
(2-chloro-5-nitrophenyl)-[2-(4-methylphenyl)-3-pyrrol-1-yl-4,6-dihydropyrrolo[3,4-c]pyrazol-5-yl]methanone
CID 90501533
2-(4-nitrophenyl)-1-piperidin-1-ylethanone
CID 3594276

Frequently Asked Questions

What is the IUPAC name of 1-[2-(2-methylphenyl)-3-pyrrol-1-yl-4,6-dihydropyrrolo[3,4-c]pyrazol-5-yl]-2-(4-nitrophenyl)ethanone?
The IUPAC name of 1-[2-(2-methylphenyl)-3-pyrrol-1-yl-4,6-dihydropyrrolo[3,4-c]pyrazol-5-yl]-2-(4-nitrophenyl)ethanone (CID 90501996) is 1-[2-(2-methylphenyl)-3-pyrrol-1-yl-4,6-dihydropyrrolo[3,4-c]pyrazol-5-yl]-2-(4-nitrophenyl)ethanone.
What is the SMILES notation for 1-[2-(2-methylphenyl)-3-pyrrol-1-yl-4,6-dihydropyrrolo[3,4-c]pyrazol-5-yl]-2-(4-nitrophenyl)ethanone?
The canonical SMILES for 1-[2-(2-methylphenyl)-3-pyrrol-1-yl-4,6-dihydropyrrolo[3,4-c]pyrazol-5-yl]-2-(4-nitrophenyl)ethanone is Cc1ccccc1-n1nc2c(c1-n1cccc1)CN(C(=O)Cc1ccc([N+](=O)[O-])cc1)C2.
What is the InChIKey of 1-[2-(2-methylphenyl)-3-pyrrol-1-yl-4,6-dihydropyrrolo[3,4-c]pyrazol-5-yl]-2-(4-nitrophenyl)ethanone?
The InChIKey is PIVXOCJMUPAWMM-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H21N5O3/c1-17-6-2-3-7-22(17)28-24(26-12-4-5-13-26)20-15-27(16-21(20)25-28)23(30)14-18-8-10-19(11-9-18)29(31)32/h2-13H,14-16H2,1H3.
What are the key properties of 1-[2-(2-methylphenyl)-3-pyrrol-1-yl-4,6-dihydropyrrolo[3,4-c]pyrazol-5-yl]-2-(4-nitrophenyl)ethanone?
1-[2-(2-methylphenyl)-3-pyrrol-1-yl-4,6-dihydropyrrolo[3,4-c]pyrazol-5-yl]-2-(4-nitrophenyl)ethanone has a molecular weight of 427.46 g/mol, XLogP of 3.96, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(2-methylphenyl)-3-pyrrol-1-yl-4,6-dihydropyrrolo[3,4-c]pyrazol-5-yl]-2-(4-nitrophenyl)ethanone is sourced from PubChem (CID 90501996), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).