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

C18H11BrFN5O3 — CID 46435813

IUPAC5-[(4-bromo-2-fluorophenyl)methyl]-1-(2-nitrophenyl)pyrazolo[5,4-d]pyrimidin-4-one
SMILESO=c1c2cnn(-c3ccccc3[N+](=O)[O-])c2ncn1Cc1ccc(Br)cc1F
InChIInChI=1S/C18H11BrFN5O3/c19-12-6-5-11(14(20)7-12)9-23-10-21-17-13(18(23)26)8-22-24(17)15-3-1-2-4-16(15)25(27)28/h1-8,10H,9H2
InChIKeyURRJVOKPIGYLGO-UHFFFAOYSA-N
MW444.22 g/mol
LogP3.44
Rot. Bonds4

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

5-[(4-bromo-2-fluorophenyl)methyl]-1-(2-nitrophenyl)pyrazolo[5,4-d]pyrimidin-4-one (PubChem CID 46435813) has the molecular formula C18H11BrFN5O3 and a molecular weight of 444.22 g/mol. Its IUPAC name is 5-[(4-bromo-2-fluorophenyl)methyl]-1-(2-nitrophenyl)pyrazolo[5,4-d]pyrimidin-4-one.

Molecular Properties

Compound Name5-[(4-bromo-2-fluorophenyl)methyl]-1-(2-nitrophenyl)pyrazolo[5,4-d]pyrimidin-4-one
PubChem CID46435813
Molecular FormulaC18H11BrFN5O3
Molecular Weight444.22 g/mol
Exact Mass443.00
IUPAC Name5-[(4-bromo-2-fluorophenyl)methyl]-1-(2-nitrophenyl)pyrazolo[5,4-d]pyrimidin-4-one
SMILESO=c1c2cnn(-c3ccccc3[N+](=O)[O-])c2ncn1Cc1ccc(Br)cc1F
InChIInChI=1S/C18H11BrFN5O3/c19-12-6-5-11(14(20)7-12)9-23-10-21-17-13(18(23)26)8-22-24(17)15-3-1-2-4-16(15)25(27)28/h1-8,10H,9H2
InChIKeyURRJVOKPIGYLGO-UHFFFAOYSA-N
XLogP3.44
TPSA95.85 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.22
LogP ≤ 53.44
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

5-[2-(3-bromophenyl)-2-hydroxyethyl]-1-(2-nitrophenyl)pyrazolo[5,4-d]pyrimidin-4-one
CID 112840078
5-[(4-methylphenyl)methyl]-1-(2-nitrophenyl)pyrazolo[5,4-d]pyrimidin-4-one
CID 46426252
5-(3-hydroxypropyl)-1-(2-nitrophenyl)pyrazolo[5,4-d]pyrimidin-4-one
CID 110892019
1-(4-bromophenyl)-5-[(2,4-difluorophenyl)methyl]pyrazolo[5,4-d]pyrimidin-4-one
CID 53331496
5-[[1-(difluoromethyl)imidazol-2-yl]methyl]-1-(2-nitrophenyl)pyrazolo[5,4-d]pyrimidin-4-one
CID 78881077
N-(3-fluorophenyl)-2-[1-(2-nitrophenyl)-4-oxopyrazolo[5,4-d]pyrimidin-5-yl]acetamide
CID 46426266
5-[[3-(2-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]-1-(2-nitrophenyl)pyrazolo[5,4-d]pyrimidin-4-one
CID 43068142
5-[2-(2-chlorophenoxy)ethyl]-1-(2-nitrophenyl)pyrazolo[5,4-d]pyrimidin-4-one
CID 46426215
5-(2-butoxyethyl)-1-(2-nitrophenyl)pyrazolo[5,4-d]pyrimidin-4-one
CID 47060502
N-(4-chlorophenyl)-2-[1-(2-nitrophenyl)-4-oxopyrazolo[5,4-d]pyrimidin-5-yl]acetamide
CID 46426280
methyl 4-[1-(2-nitrophenyl)-4-oxopyrazolo[5,4-d]pyrimidin-5-yl]butanoate
CID 86992251
2-[1-(2-nitrophenyl)-4-oxopyrazolo[5,4-d]pyrimidin-5-yl]-N,N-bis(prop-2-enyl)acetamide
CID 46426244

Frequently Asked Questions

What is the IUPAC name of 5-[(4-bromo-2-fluorophenyl)methyl]-1-(2-nitrophenyl)pyrazolo[5,4-d]pyrimidin-4-one?
The IUPAC name of 5-[(4-bromo-2-fluorophenyl)methyl]-1-(2-nitrophenyl)pyrazolo[5,4-d]pyrimidin-4-one (CID 46435813) is 5-[(4-bromo-2-fluorophenyl)methyl]-1-(2-nitrophenyl)pyrazolo[5,4-d]pyrimidin-4-one.
What is the SMILES notation for 5-[(4-bromo-2-fluorophenyl)methyl]-1-(2-nitrophenyl)pyrazolo[5,4-d]pyrimidin-4-one?
The canonical SMILES for 5-[(4-bromo-2-fluorophenyl)methyl]-1-(2-nitrophenyl)pyrazolo[5,4-d]pyrimidin-4-one is O=c1c2cnn(-c3ccccc3[N+](=O)[O-])c2ncn1Cc1ccc(Br)cc1F.
What is the InChIKey of 5-[(4-bromo-2-fluorophenyl)methyl]-1-(2-nitrophenyl)pyrazolo[5,4-d]pyrimidin-4-one?
The InChIKey is URRJVOKPIGYLGO-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H11BrFN5O3/c19-12-6-5-11(14(20)7-12)9-23-10-21-17-13(18(23)26)8-22-24(17)15-3-1-2-4-16(15)25(27)28/h1-8,10H,9H2.
What are the key properties of 5-[(4-bromo-2-fluorophenyl)methyl]-1-(2-nitrophenyl)pyrazolo[5,4-d]pyrimidin-4-one?
5-[(4-bromo-2-fluorophenyl)methyl]-1-(2-nitrophenyl)pyrazolo[5,4-d]pyrimidin-4-one has a molecular weight of 444.22 g/mol, XLogP of 3.44, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(4-bromo-2-fluorophenyl)methyl]-1-(2-nitrophenyl)pyrazolo[5,4-d]pyrimidin-4-one is sourced from PubChem (CID 46435813), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).