3-[2-(4-butoxyphenyl)-2-oxoethyl]-7-methylpyrazolo[5,4-d]triazin-4-one

C17H19N5O3 — CID 100634454

IUPAC3-[2-(4-butoxyphenyl)-2-oxoethyl]-7-methylpyrazolo[5,4-d]triazin-4-one
SMILESCCCCOc1ccc(C(=O)Cn2nnc3c(cnn3C)c2=O)cc1
InChIInChI=1S/C17H19N5O3/c1-3-4-9-25-13-7-5-12(6-8-13)15(23)11-22-17(24)14-10-18-21(2)16(14)19-20-22/h5-8,10H,3-4,9,11H2,1-2H3
InChIKeyFQNHEHQOMVNLKF-UHFFFAOYSA-N
MW341.37 g/mol
LogP1.59
Rot. Bonds7

About 3-[2-(4-butoxyphenyl)-2-oxoethyl]-7-methylpyrazolo[5,4-d]triazin-4-one

3-[2-(4-butoxyphenyl)-2-oxoethyl]-7-methylpyrazolo[5,4-d]triazin-4-one (PubChem CID 100634454) has the molecular formula C17H19N5O3 and a molecular weight of 341.37 g/mol. Its IUPAC name is 3-[2-(4-butoxyphenyl)-2-oxoethyl]-7-methylpyrazolo[5,4-d]triazin-4-one.

Molecular Properties

Compound Name3-[2-(4-butoxyphenyl)-2-oxoethyl]-7-methylpyrazolo[5,4-d]triazin-4-one
PubChem CID100634454
Molecular FormulaC17H19N5O3
Molecular Weight341.37 g/mol
Exact Mass341.15
IUPAC Name3-[2-(4-butoxyphenyl)-2-oxoethyl]-7-methylpyrazolo[5,4-d]triazin-4-one
SMILESCCCCOc1ccc(C(=O)Cn2nnc3c(cnn3C)c2=O)cc1
InChIInChI=1S/C17H19N5O3/c1-3-4-9-25-13-7-5-12(6-8-13)15(23)11-22-17(24)14-10-18-21(2)16(14)19-20-22/h5-8,10H,3-4,9,11H2,1-2H3
InChIKeyFQNHEHQOMVNLKF-UHFFFAOYSA-N
XLogP1.59
TPSA91.90 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.37
LogP ≤ 51.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

3-(9-bromononyl)-7-methylpyrazolo[5,4-d]triazin-4-one
CID 105343168
3-(3-ethylsulfanylpropyl)-7-methylpyrazolo[5,4-d]triazin-4-one
CID 103744176
2-bromo-1-(4-butoxyphenyl)ethanone
CID 11288719
7-methyl-3-[2-(3-nitrophenoxy)ethyl]pyrazolo[5,4-d]triazin-4-one
CID 154750046
3-[2-(3,5-dimethylpiperidin-1-yl)-2-oxoethyl]-7-methylpyrazolo[5,4-d]triazin-4-one
CID 136513641
2-[2-(7-methyl-4-oxo-1,2,3-benzotriazin-3-yl)ethyl]-4-oxo-4-(4-pentoxyphenyl)butanoic acid
CID 123583418
4-butoxy-N-(1,3-dimethyl-2,4-dioxopyrido[2,3-d]pyrimidin-6-yl)benzamide
CID 134008963
2-(4-methylpiperazin-1-yl)-1-(4-octadecoxyphenyl)ethanone
CID 170861782
2-bromo-1-(4-decoxyphenyl)ethanone
CID 13435454
N-[4-(4-chlorophenoxy)butyl]-2-(1-methyl-4-oxopyrazolo[5,4-d]pyrimidin-5-yl)acetamide
CID 18137954
2-amino-1-(4-butoxyphenyl)ethanone;hydrochloride
CID 173461436
1-(4-butoxyphenyl)-4,4,4-trifluorobutan-1-one
CID 105106823

Frequently Asked Questions

What is the IUPAC name of 3-[2-(4-butoxyphenyl)-2-oxoethyl]-7-methylpyrazolo[5,4-d]triazin-4-one?
The IUPAC name of 3-[2-(4-butoxyphenyl)-2-oxoethyl]-7-methylpyrazolo[5,4-d]triazin-4-one (CID 100634454) is 3-[2-(4-butoxyphenyl)-2-oxoethyl]-7-methylpyrazolo[5,4-d]triazin-4-one.
What is the SMILES notation for 3-[2-(4-butoxyphenyl)-2-oxoethyl]-7-methylpyrazolo[5,4-d]triazin-4-one?
The canonical SMILES for 3-[2-(4-butoxyphenyl)-2-oxoethyl]-7-methylpyrazolo[5,4-d]triazin-4-one is CCCCOc1ccc(C(=O)Cn2nnc3c(cnn3C)c2=O)cc1.
What is the InChIKey of 3-[2-(4-butoxyphenyl)-2-oxoethyl]-7-methylpyrazolo[5,4-d]triazin-4-one?
The InChIKey is FQNHEHQOMVNLKF-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19N5O3/c1-3-4-9-25-13-7-5-12(6-8-13)15(23)11-22-17(24)14-10-18-21(2)16(14)19-20-22/h5-8,10H,3-4,9,11H2,1-2H3.
What are the key properties of 3-[2-(4-butoxyphenyl)-2-oxoethyl]-7-methylpyrazolo[5,4-d]triazin-4-one?
3-[2-(4-butoxyphenyl)-2-oxoethyl]-7-methylpyrazolo[5,4-d]triazin-4-one has a molecular weight of 341.37 g/mol, XLogP of 1.59, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(4-butoxyphenyl)-2-oxoethyl]-7-methylpyrazolo[5,4-d]triazin-4-one is sourced from PubChem (CID 100634454), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).