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

C17H19N5O4 — CID 47060502

IUPAC5-(2-butoxyethyl)-1-(2-nitrophenyl)pyrazolo[5,4-d]pyrimidin-4-one
SMILESCCCCOCCn1cnc2c(cnn2-c2ccccc2[N+](=O)[O-])c1=O
InChIInChI=1S/C17H19N5O4/c1-2-3-9-26-10-8-20-12-18-16-13(17(20)23)11-19-21(16)14-6-4-5-7-15(14)22(24)25/h4-7,11-12H,2-3,8-10H2,1H3
InChIKeyJBZXHAFJTDXJQK-UHFFFAOYSA-N
MW357.37 g/mol
LogP2.31
Rot. Bonds8

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

5-(2-butoxyethyl)-1-(2-nitrophenyl)pyrazolo[5,4-d]pyrimidin-4-one (PubChem CID 47060502) has the molecular formula C17H19N5O4 and a molecular weight of 357.37 g/mol. Its IUPAC name is 5-(2-butoxyethyl)-1-(2-nitrophenyl)pyrazolo[5,4-d]pyrimidin-4-one.

Molecular Properties

Compound Name5-(2-butoxyethyl)-1-(2-nitrophenyl)pyrazolo[5,4-d]pyrimidin-4-one
PubChem CID47060502
Molecular FormulaC17H19N5O4
Molecular Weight357.37 g/mol
Exact Mass357.14
IUPAC Name5-(2-butoxyethyl)-1-(2-nitrophenyl)pyrazolo[5,4-d]pyrimidin-4-one
SMILESCCCCOCCn1cnc2c(cnn2-c2ccccc2[N+](=O)[O-])c1=O
InChIInChI=1S/C17H19N5O4/c1-2-3-9-26-10-8-20-12-18-16-13(17(20)23)11-19-21(16)14-6-4-5-7-15(14)22(24)25/h4-7,11-12H,2-3,8-10H2,1H3
InChIKeyJBZXHAFJTDXJQK-UHFFFAOYSA-N
XLogP2.31
TPSA105.08 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.37
LogP ≤ 52.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

5-(3-hydroxypropyl)-1-(2-nitrophenyl)pyrazolo[5,4-d]pyrimidin-4-one
CID 110892019
5-[2-(2-chlorophenoxy)ethyl]-1-(2-nitrophenyl)pyrazolo[5,4-d]pyrimidin-4-one
CID 46426215
methyl 4-[1-(2-nitrophenyl)-4-oxopyrazolo[5,4-d]pyrimidin-5-yl]butanoate
CID 86992251
5-[(4-methylphenyl)methyl]-1-(2-nitrophenyl)pyrazolo[5,4-d]pyrimidin-4-one
CID 46426252
N-(4-methylphenyl)-2-[1-(2-nitrophenyl)-4-oxopyrazolo[5,4-d]pyrimidin-5-yl]acetamide
CID 43068176
N-[[4-(difluoromethoxy)phenyl]methyl]-N-methyl-2-[1-(2-nitrophenyl)-4-oxopyrazolo[5,4-d]pyrimidin-5-yl]acetamide
CID 55643441
2-[1-(2-nitrophenyl)-4-oxopyrazolo[5,4-d]pyrimidin-5-yl]-N,N-bis(prop-2-enyl)acetamide
CID 46426244
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
N-(4-chlorophenyl)-2-[1-(2-nitrophenyl)-4-oxopyrazolo[5,4-d]pyrimidin-5-yl]acetamide
CID 46426280
N-(3-methoxyphenyl)-2-[1-(2-nitrophenyl)-4-oxopyrazolo[5,4-d]pyrimidin-5-yl]acetamide
CID 46426301
N-(2-methyl-1,3-dioxoisoindol-5-yl)-2-[1-(2-nitrophenyl)-4-oxopyrazolo[5,4-d]pyrimidin-5-yl]acetamide
CID 55664944

Frequently Asked Questions

What is the IUPAC name of 5-(2-butoxyethyl)-1-(2-nitrophenyl)pyrazolo[5,4-d]pyrimidin-4-one?
The IUPAC name of 5-(2-butoxyethyl)-1-(2-nitrophenyl)pyrazolo[5,4-d]pyrimidin-4-one (CID 47060502) is 5-(2-butoxyethyl)-1-(2-nitrophenyl)pyrazolo[5,4-d]pyrimidin-4-one.
What is the SMILES notation for 5-(2-butoxyethyl)-1-(2-nitrophenyl)pyrazolo[5,4-d]pyrimidin-4-one?
The canonical SMILES for 5-(2-butoxyethyl)-1-(2-nitrophenyl)pyrazolo[5,4-d]pyrimidin-4-one is CCCCOCCn1cnc2c(cnn2-c2ccccc2[N+](=O)[O-])c1=O.
What is the InChIKey of 5-(2-butoxyethyl)-1-(2-nitrophenyl)pyrazolo[5,4-d]pyrimidin-4-one?
The InChIKey is JBZXHAFJTDXJQK-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19N5O4/c1-2-3-9-26-10-8-20-12-18-16-13(17(20)23)11-19-21(16)14-6-4-5-7-15(14)22(24)25/h4-7,11-12H,2-3,8-10H2,1H3.
What are the key properties of 5-(2-butoxyethyl)-1-(2-nitrophenyl)pyrazolo[5,4-d]pyrimidin-4-one?
5-(2-butoxyethyl)-1-(2-nitrophenyl)pyrazolo[5,4-d]pyrimidin-4-one has a molecular weight of 357.37 g/mol, XLogP of 2.31, 8 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(2-butoxyethyl)-1-(2-nitrophenyl)pyrazolo[5,4-d]pyrimidin-4-one is sourced from PubChem (CID 47060502), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).