3-methyl-5-(4-methylphenyl)-4-(2-nitrophenyl)-2,4-dihydropyrrolo[3,4-c]pyrazol-6-one

C19H16N4O3 — CID 3724140

IUPAC3-methyl-5-(4-methylphenyl)-4-(2-nitrophenyl)-2,4-dihydropyrrolo[3,4-c]pyrazol-6-one
SMILESCc1ccc(N2C(=O)c3n[nH]c(C)c3C2c2ccccc2[N+](=O)[O-])cc1
InChIInChI=1S/C19H16N4O3/c1-11-7-9-13(10-8-11)22-18(14-5-3-4-6-15(14)23(25)26)16-12(2)20-21-17(16)19(22)24/h3-10,18H,1-2H3,(H,20,21)
InChIKeySIIURBLQCIRKAA-UHFFFAOYSA-N
MW348.36 g/mol
LogP3.68
Rot. Bonds3

About 3-methyl-5-(4-methylphenyl)-4-(2-nitrophenyl)-2,4-dihydropyrrolo[3,4-c]pyrazol-6-one

3-methyl-5-(4-methylphenyl)-4-(2-nitrophenyl)-2,4-dihydropyrrolo[3,4-c]pyrazol-6-one (PubChem CID 3724140) has the molecular formula C19H16N4O3 and a molecular weight of 348.36 g/mol. Its IUPAC name is 3-methyl-5-(4-methylphenyl)-4-(2-nitrophenyl)-2,4-dihydropyrrolo[3,4-c]pyrazol-6-one.

Molecular Properties

Compound Name3-methyl-5-(4-methylphenyl)-4-(2-nitrophenyl)-2,4-dihydropyrrolo[3,4-c]pyrazol-6-one
PubChem CID3724140
Molecular FormulaC19H16N4O3
Molecular Weight348.36 g/mol
Exact Mass348.12
IUPAC Name3-methyl-5-(4-methylphenyl)-4-(2-nitrophenyl)-2,4-dihydropyrrolo[3,4-c]pyrazol-6-one
SMILESCc1ccc(N2C(=O)c3n[nH]c(C)c3C2c2ccccc2[N+](=O)[O-])cc1
InChIInChI=1S/C19H16N4O3/c1-11-7-9-13(10-8-11)22-18(14-5-3-4-6-15(14)23(25)26)16-12(2)20-21-17(16)19(22)24/h3-10,18H,1-2H3,(H,20,21)
InChIKeySIIURBLQCIRKAA-UHFFFAOYSA-N
XLogP3.68
TPSA92.13 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.36
LogP ≤ 53.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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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Frequently Asked Questions

What is the IUPAC name of 3-methyl-5-(4-methylphenyl)-4-(2-nitrophenyl)-2,4-dihydropyrrolo[3,4-c]pyrazol-6-one?
The IUPAC name of 3-methyl-5-(4-methylphenyl)-4-(2-nitrophenyl)-2,4-dihydropyrrolo[3,4-c]pyrazol-6-one (CID 3724140) is 3-methyl-5-(4-methylphenyl)-4-(2-nitrophenyl)-2,4-dihydropyrrolo[3,4-c]pyrazol-6-one.
What is the SMILES notation for 3-methyl-5-(4-methylphenyl)-4-(2-nitrophenyl)-2,4-dihydropyrrolo[3,4-c]pyrazol-6-one?
The canonical SMILES for 3-methyl-5-(4-methylphenyl)-4-(2-nitrophenyl)-2,4-dihydropyrrolo[3,4-c]pyrazol-6-one is Cc1ccc(N2C(=O)c3n[nH]c(C)c3C2c2ccccc2[N+](=O)[O-])cc1.
What is the InChIKey of 3-methyl-5-(4-methylphenyl)-4-(2-nitrophenyl)-2,4-dihydropyrrolo[3,4-c]pyrazol-6-one?
The InChIKey is SIIURBLQCIRKAA-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16N4O3/c1-11-7-9-13(10-8-11)22-18(14-5-3-4-6-15(14)23(25)26)16-12(2)20-21-17(16)19(22)24/h3-10,18H,1-2H3,(H,20,21).
What are the key properties of 3-methyl-5-(4-methylphenyl)-4-(2-nitrophenyl)-2,4-dihydropyrrolo[3,4-c]pyrazol-6-one?
3-methyl-5-(4-methylphenyl)-4-(2-nitrophenyl)-2,4-dihydropyrrolo[3,4-c]pyrazol-6-one has a molecular weight of 348.36 g/mol, XLogP of 3.68, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-5-(4-methylphenyl)-4-(2-nitrophenyl)-2,4-dihydropyrrolo[3,4-c]pyrazol-6-one is sourced from PubChem (CID 3724140), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).