3-methyl-4-(3-nitrophenyl)-1,5-diphenyl-4,7-dihydropyrazolo[5,4-d]pyrimidin-6-one

C24H19N5O3 — CID 5173326

IUPAC3-methyl-4-(3-nitrophenyl)-1,5-diphenyl-4,7-dihydropyrazolo[5,4-d]pyrimidin-6-one
SMILESCc1nn(-c2ccccc2)c2c1C(c1cccc([N+](=O)[O-])c1)N(c1ccccc1)C(=O)N2
InChIInChI=1S/C24H19N5O3/c1-16-21-22(17-9-8-14-20(15-17)29(31)32)27(18-10-4-2-5-11-18)24(30)25-23(21)28(26-16)19-12-6-3-7-13-19/h2-15,22H,1H3,(H,25,30)
InChIKeyMBLWIGYICBFFEW-UHFFFAOYSA-N
MW425.45 g/mol
LogP5.23
Rot. Bonds4

About 3-methyl-4-(3-nitrophenyl)-1,5-diphenyl-4,7-dihydropyrazolo[5,4-d]pyrimidin-6-one

3-methyl-4-(3-nitrophenyl)-1,5-diphenyl-4,7-dihydropyrazolo[5,4-d]pyrimidin-6-one (PubChem CID 5173326) has the molecular formula C24H19N5O3 and a molecular weight of 425.45 g/mol. Its IUPAC name is 3-methyl-4-(3-nitrophenyl)-1,5-diphenyl-4,7-dihydropyrazolo[5,4-d]pyrimidin-6-one.

Molecular Properties

Compound Name3-methyl-4-(3-nitrophenyl)-1,5-diphenyl-4,7-dihydropyrazolo[5,4-d]pyrimidin-6-one
PubChem CID5173326
Molecular FormulaC24H19N5O3
Molecular Weight425.45 g/mol
Exact Mass425.15
IUPAC Name3-methyl-4-(3-nitrophenyl)-1,5-diphenyl-4,7-dihydropyrazolo[5,4-d]pyrimidin-6-one
SMILESCc1nn(-c2ccccc2)c2c1C(c1cccc([N+](=O)[O-])c1)N(c1ccccc1)C(=O)N2
InChIInChI=1S/C24H19N5O3/c1-16-21-22(17-9-8-14-20(15-17)29(31)32)27(18-10-4-2-5-11-18)24(30)25-23(21)28(26-16)19-12-6-3-7-13-19/h2-15,22H,1H3,(H,25,30)
InChIKeyMBLWIGYICBFFEW-UHFFFAOYSA-N
XLogP5.23
TPSA93.30 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500425.45
LogP ≤ 55.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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-4-(3-nitrophenyl)-1,5-diphenyl-4,7-dihydropyrazolo[5,4-d]pyrimidin-6-one?
The IUPAC name of 3-methyl-4-(3-nitrophenyl)-1,5-diphenyl-4,7-dihydropyrazolo[5,4-d]pyrimidin-6-one (CID 5173326) is 3-methyl-4-(3-nitrophenyl)-1,5-diphenyl-4,7-dihydropyrazolo[5,4-d]pyrimidin-6-one.
What is the SMILES notation for 3-methyl-4-(3-nitrophenyl)-1,5-diphenyl-4,7-dihydropyrazolo[5,4-d]pyrimidin-6-one?
The canonical SMILES for 3-methyl-4-(3-nitrophenyl)-1,5-diphenyl-4,7-dihydropyrazolo[5,4-d]pyrimidin-6-one is Cc1nn(-c2ccccc2)c2c1C(c1cccc([N+](=O)[O-])c1)N(c1ccccc1)C(=O)N2.
What is the InChIKey of 3-methyl-4-(3-nitrophenyl)-1,5-diphenyl-4,7-dihydropyrazolo[5,4-d]pyrimidin-6-one?
The InChIKey is MBLWIGYICBFFEW-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H19N5O3/c1-16-21-22(17-9-8-14-20(15-17)29(31)32)27(18-10-4-2-5-11-18)24(30)25-23(21)28(26-16)19-12-6-3-7-13-19/h2-15,22H,1H3,(H,25,30).
What are the key properties of 3-methyl-4-(3-nitrophenyl)-1,5-diphenyl-4,7-dihydropyrazolo[5,4-d]pyrimidin-6-one?
3-methyl-4-(3-nitrophenyl)-1,5-diphenyl-4,7-dihydropyrazolo[5,4-d]pyrimidin-6-one has a molecular weight of 425.45 g/mol, XLogP of 5.23, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-4-(3-nitrophenyl)-1,5-diphenyl-4,7-dihydropyrazolo[5,4-d]pyrimidin-6-one is sourced from PubChem (CID 5173326), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).