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

C19H15N5O3 — CID 46426252

IUPAC5-[(4-methylphenyl)methyl]-1-(2-nitrophenyl)pyrazolo[5,4-d]pyrimidin-4-one
SMILESCc1ccc(Cn2cnc3c(cnn3-c3ccccc3[N+](=O)[O-])c2=O)cc1
InChIInChI=1S/C19H15N5O3/c1-13-6-8-14(9-7-13)11-22-12-20-18-15(19(22)25)10-21-23(18)16-4-2-3-5-17(16)24(26)27/h2-10,12H,11H2,1H3
InChIKeyAOCLZDREHIRVDO-UHFFFAOYSA-N
MW361.36 g/mol
LogP2.85
Rot. Bonds4

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

5-[(4-methylphenyl)methyl]-1-(2-nitrophenyl)pyrazolo[5,4-d]pyrimidin-4-one (PubChem CID 46426252) has the molecular formula C19H15N5O3 and a molecular weight of 361.36 g/mol. Its IUPAC name is 5-[(4-methylphenyl)methyl]-1-(2-nitrophenyl)pyrazolo[5,4-d]pyrimidin-4-one.

Molecular Properties

Compound Name5-[(4-methylphenyl)methyl]-1-(2-nitrophenyl)pyrazolo[5,4-d]pyrimidin-4-one
PubChem CID46426252
Molecular FormulaC19H15N5O3
Molecular Weight361.36 g/mol
Exact Mass361.12
IUPAC Name5-[(4-methylphenyl)methyl]-1-(2-nitrophenyl)pyrazolo[5,4-d]pyrimidin-4-one
SMILESCc1ccc(Cn2cnc3c(cnn3-c3ccccc3[N+](=O)[O-])c2=O)cc1
InChIInChI=1S/C19H15N5O3/c1-13-6-8-14(9-7-13)11-22-12-20-18-15(19(22)25)10-21-23(18)16-4-2-3-5-17(16)24(26)27/h2-10,12H,11H2,1H3
InChIKeyAOCLZDREHIRVDO-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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Related Compounds

N-(4-methylphenyl)-2-[1-(2-nitrophenyl)-4-oxopyrazolo[5,4-d]pyrimidin-5-yl]acetamide
CID 43068176
5-(3-hydroxypropyl)-1-(2-nitrophenyl)pyrazolo[5,4-d]pyrimidin-4-one
CID 110892019
5-(2-butoxyethyl)-1-(2-nitrophenyl)pyrazolo[5,4-d]pyrimidin-4-one
CID 47060502
1-(2-methylphenyl)-5-[(3-nitrophenyl)methyl]pyrazolo[5,4-d]pyrimidin-4-one
CID 7243663
5-[2-(2-chlorophenoxy)ethyl]-1-(2-nitrophenyl)pyrazolo[5,4-d]pyrimidin-4-one
CID 46426215
5-[[1-(difluoromethyl)imidazol-2-yl]methyl]-1-(2-nitrophenyl)pyrazolo[5,4-d]pyrimidin-4-one
CID 78881077
5-[(4-bromo-2-fluorophenyl)methyl]-1-(2-nitrophenyl)pyrazolo[5,4-d]pyrimidin-4-one
CID 46435813
methyl 4-[1-(2-nitrophenyl)-4-oxopyrazolo[5,4-d]pyrimidin-5-yl]butanoate
CID 86992251
5-benzyl-1-(2,3-dimethylphenyl)pyrazolo[5,4-d]pyrimidin-4-one
CID 7532859
N-(4-chlorophenyl)-2-[1-(2-nitrophenyl)-4-oxopyrazolo[5,4-d]pyrimidin-5-yl]acetamide
CID 46426280
1-(2-methylphenyl)-5-[[4-(trifluoromethyl)phenyl]methyl]pyrazolo[5,4-d]pyrimidin-4-one
CID 7243659
5-[[3-(2-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]-1-(2-nitrophenyl)pyrazolo[5,4-d]pyrimidin-4-one
CID 43068142

Frequently Asked Questions

What is the IUPAC name of 5-[(4-methylphenyl)methyl]-1-(2-nitrophenyl)pyrazolo[5,4-d]pyrimidin-4-one?
The IUPAC name of 5-[(4-methylphenyl)methyl]-1-(2-nitrophenyl)pyrazolo[5,4-d]pyrimidin-4-one (CID 46426252) is 5-[(4-methylphenyl)methyl]-1-(2-nitrophenyl)pyrazolo[5,4-d]pyrimidin-4-one.
What is the SMILES notation for 5-[(4-methylphenyl)methyl]-1-(2-nitrophenyl)pyrazolo[5,4-d]pyrimidin-4-one?
The canonical SMILES for 5-[(4-methylphenyl)methyl]-1-(2-nitrophenyl)pyrazolo[5,4-d]pyrimidin-4-one is Cc1ccc(Cn2cnc3c(cnn3-c3ccccc3[N+](=O)[O-])c2=O)cc1.
What is the InChIKey of 5-[(4-methylphenyl)methyl]-1-(2-nitrophenyl)pyrazolo[5,4-d]pyrimidin-4-one?
The InChIKey is AOCLZDREHIRVDO-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H15N5O3/c1-13-6-8-14(9-7-13)11-22-12-20-18-15(19(22)25)10-21-23(18)16-4-2-3-5-17(16)24(26)27/h2-10,12H,11H2,1H3.
What are the key properties of 5-[(4-methylphenyl)methyl]-1-(2-nitrophenyl)pyrazolo[5,4-d]pyrimidin-4-one?
5-[(4-methylphenyl)methyl]-1-(2-nitrophenyl)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 5-[(4-methylphenyl)methyl]-1-(2-nitrophenyl)pyrazolo[5,4-d]pyrimidin-4-one is sourced from PubChem (CID 46426252), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).