1-(2-methylphenyl)-5-[(3-nitrophenyl)methyl]pyrazolo[5,4-d]pyrimidin-4-one

C19H15N5O3 — CID 7243663

IUPAC1-(2-methylphenyl)-5-[(3-nitrophenyl)methyl]pyrazolo[5,4-d]pyrimidin-4-one
SMILESCc1ccccc1-n1ncc2c(=O)n(Cc3cccc([N+](=O)[O-])c3)cnc21
InChIInChI=1S/C19H15N5O3/c1-13-5-2-3-8-17(13)23-18-16(10-21-23)19(25)22(12-20-18)11-14-6-4-7-15(9-14)24(26)27/h2-10,12H,11H2,1H3
InChIKeyHBYYVUNHJLPEHH-UHFFFAOYSA-N
MW361.36 g/mol
LogP2.85
Rot. Bonds4

About 1-(2-methylphenyl)-5-[(3-nitrophenyl)methyl]pyrazolo[5,4-d]pyrimidin-4-one

1-(2-methylphenyl)-5-[(3-nitrophenyl)methyl]pyrazolo[5,4-d]pyrimidin-4-one (PubChem CID 7243663) has the molecular formula C19H15N5O3 and a molecular weight of 361.36 g/mol. Its IUPAC name is 1-(2-methylphenyl)-5-[(3-nitrophenyl)methyl]pyrazolo[5,4-d]pyrimidin-4-one.

Molecular Properties

Compound Name1-(2-methylphenyl)-5-[(3-nitrophenyl)methyl]pyrazolo[5,4-d]pyrimidin-4-one
PubChem CID7243663
Molecular FormulaC19H15N5O3
Molecular Weight361.36 g/mol
Exact Mass361.12
IUPAC Name1-(2-methylphenyl)-5-[(3-nitrophenyl)methyl]pyrazolo[5,4-d]pyrimidin-4-one
SMILESCc1ccccc1-n1ncc2c(=O)n(Cc3cccc([N+](=O)[O-])c3)cnc21
InChIInChI=1S/C19H15N5O3/c1-13-5-2-3-8-17(13)23-18-16(10-21-23)19(25)22(12-20-18)11-14-6-4-7-15(9-14)24(26)27/h2-10,12H,11H2,1H3
InChIKeyHBYYVUNHJLPEHH-UHFFFAOYSA-N
XLogP2.85
TPSA95.85 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.36
LogP ≤ 52.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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 1-(2-methylphenyl)-5-[(3-nitrophenyl)methyl]pyrazolo[5,4-d]pyrimidin-4-one?
The IUPAC name of 1-(2-methylphenyl)-5-[(3-nitrophenyl)methyl]pyrazolo[5,4-d]pyrimidin-4-one (CID 7243663) is 1-(2-methylphenyl)-5-[(3-nitrophenyl)methyl]pyrazolo[5,4-d]pyrimidin-4-one.
What is the SMILES notation for 1-(2-methylphenyl)-5-[(3-nitrophenyl)methyl]pyrazolo[5,4-d]pyrimidin-4-one?
The canonical SMILES for 1-(2-methylphenyl)-5-[(3-nitrophenyl)methyl]pyrazolo[5,4-d]pyrimidin-4-one is Cc1ccccc1-n1ncc2c(=O)n(Cc3cccc([N+](=O)[O-])c3)cnc21.
What is the InChIKey of 1-(2-methylphenyl)-5-[(3-nitrophenyl)methyl]pyrazolo[5,4-d]pyrimidin-4-one?
The InChIKey is HBYYVUNHJLPEHH-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H15N5O3/c1-13-5-2-3-8-17(13)23-18-16(10-21-23)19(25)22(12-20-18)11-14-6-4-7-15(9-14)24(26)27/h2-10,12H,11H2,1H3.
What are the key properties of 1-(2-methylphenyl)-5-[(3-nitrophenyl)methyl]pyrazolo[5,4-d]pyrimidin-4-one?
1-(2-methylphenyl)-5-[(3-nitrophenyl)methyl]pyrazolo[5,4-d]pyrimidin-4-one has a molecular weight of 361.36 g/mol, XLogP of 2.85, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-methylphenyl)-5-[(3-nitrophenyl)methyl]pyrazolo[5,4-d]pyrimidin-4-one is sourced from PubChem (CID 7243663), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).