5-(4-chloro-2-fluoro-5-prop-2-enoxyphenyl)-1-methyl-7H-pyrazolo[5,4-d]pyrimidine-4,6-dione

C15H12ClFN4O3 — CID 139225099

IUPAC5-(4-chloro-2-fluoro-5-prop-2-enoxyphenyl)-1-methyl-7H-pyrazolo[5,4-d]pyrimidine-4,6-dione
SMILESC=CCOc1cc(-n2c(=O)[nH]c3c(cnn3C)c2=O)c(F)cc1Cl
InChIInChI=1S/C15H12ClFN4O3/c1-3-4-24-12-6-11(10(17)5-9(12)16)21-14(22)8-7-18-20(2)13(8)19-15(21)23/h3,5-7H,1,4H2,2H3,(H,19,23)
InChIKeyCENPLOAVZDGMNQ-UHFFFAOYSA-N
MW350.74 g/mol
LogP1.77
Rot. Bonds4

About 5-(4-chloro-2-fluoro-5-prop-2-enoxyphenyl)-1-methyl-7H-pyrazolo[5,4-d]pyrimidine-4,6-dione

5-(4-chloro-2-fluoro-5-prop-2-enoxyphenyl)-1-methyl-7H-pyrazolo[5,4-d]pyrimidine-4,6-dione (PubChem CID 139225099) has the molecular formula C15H12ClFN4O3 and a molecular weight of 350.74 g/mol. Its IUPAC name is 5-(4-chloro-2-fluoro-5-prop-2-enoxyphenyl)-1-methyl-7H-pyrazolo[5,4-d]pyrimidine-4,6-dione.

Molecular Properties

Compound Name5-(4-chloro-2-fluoro-5-prop-2-enoxyphenyl)-1-methyl-7H-pyrazolo[5,4-d]pyrimidine-4,6-dione
PubChem CID139225099
Molecular FormulaC15H12ClFN4O3
Molecular Weight350.74 g/mol
Exact Mass350.06
IUPAC Name5-(4-chloro-2-fluoro-5-prop-2-enoxyphenyl)-1-methyl-7H-pyrazolo[5,4-d]pyrimidine-4,6-dione
SMILESC=CCOc1cc(-n2c(=O)[nH]c3c(cnn3C)c2=O)c(F)cc1Cl
InChIInChI=1S/C15H12ClFN4O3/c1-3-4-24-12-6-11(10(17)5-9(12)16)21-14(22)8-7-18-20(2)13(8)19-15(21)23/h3,5-7H,1,4H2,2H3,(H,19,23)
InChIKeyCENPLOAVZDGMNQ-UHFFFAOYSA-N
XLogP1.77
TPSA81.91 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.74
LogP ≤ 51.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

3-[(4-chloro-3-methoxyphenyl)amino]-1-[(3R,4S)-4-cyanooxan-3-yl]-1H-pyrazole-4-carboxamide
CID 131839645
[2-Chloro-4-fluoro-5-(7-methyl-4-oxopyrazolo[5,4-d]triazin-3-yl)phenyl] ethyl carbonate
CID 25138681
3-(4-Chloro-2-fluoro-5-prop-2-ynoxyphenyl)-7-methylpyrazolo[5,4-d]triazin-4-one
CID 25138679
3-(4-Chloro-2-fluoro-5-prop-2-enoxyphenyl)-7-methylpyrazolo[5,4-d]triazin-4-one
CID 25138680
3-(4-Chloro-2-fluoro-5-prop-2-enoxyphenyl)-5,7-dimethylpyrazolo[5,4-d]triazin-4-one
CID 25138838
3-(4-Chloro-2-fluoro-5-prop-2-enoxyphenyl)-7-prop-2-enylpyrazolo[5,4-d]triazin-4-one
CID 25138998
3-(4-Chloro-5-ethoxy-2-fluorophenyl)-7-methylpyrazolo[5,4-d]triazin-4-one
CID 25139002
3-(4-Chloro-2-fluoro-5-pentoxyphenyl)-7-methylpyrazolo[5,4-d]triazin-4-one
CID 25139003
3-[4-chloro-5-[(E)-3-chloroprop-2-enoxy]-2-fluorophenyl]-7-methylpyrazolo[5,4-d]triazin-4-one
CID 25139004
2-[2-Chloro-4-fluoro-5-(7-methyl-4-oxopyrazolo[5,4-d]triazin-3-yl)phenoxy]acetonitrile
CID 25139156
3-(4-Chloro-2-fluoro-5-prop-2-ynoxyphenyl)-7-prop-2-enylpyrazolo[5,4-d]triazin-4-one
CID 25139307
3-(4-Chloro-2-fluoro-5-methoxyphenyl)-7-methylpyrazolo[5,4-d]triazin-4-one
CID 25139310

Frequently Asked Questions

What is the IUPAC name of 5-(4-chloro-2-fluoro-5-prop-2-enoxyphenyl)-1-methyl-7H-pyrazolo[5,4-d]pyrimidine-4,6-dione?
The IUPAC name of 5-(4-chloro-2-fluoro-5-prop-2-enoxyphenyl)-1-methyl-7H-pyrazolo[5,4-d]pyrimidine-4,6-dione (CID 139225099) is 5-(4-chloro-2-fluoro-5-prop-2-enoxyphenyl)-1-methyl-7H-pyrazolo[5,4-d]pyrimidine-4,6-dione.
What is the SMILES notation for 5-(4-chloro-2-fluoro-5-prop-2-enoxyphenyl)-1-methyl-7H-pyrazolo[5,4-d]pyrimidine-4,6-dione?
The canonical SMILES for 5-(4-chloro-2-fluoro-5-prop-2-enoxyphenyl)-1-methyl-7H-pyrazolo[5,4-d]pyrimidine-4,6-dione is C=CCOc1cc(-n2c(=O)[nH]c3c(cnn3C)c2=O)c(F)cc1Cl.
What is the InChIKey of 5-(4-chloro-2-fluoro-5-prop-2-enoxyphenyl)-1-methyl-7H-pyrazolo[5,4-d]pyrimidine-4,6-dione?
The InChIKey is CENPLOAVZDGMNQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12ClFN4O3/c1-3-4-24-12-6-11(10(17)5-9(12)16)21-14(22)8-7-18-20(2)13(8)19-15(21)23/h3,5-7H,1,4H2,2H3,(H,19,23).
What are the key properties of 5-(4-chloro-2-fluoro-5-prop-2-enoxyphenyl)-1-methyl-7H-pyrazolo[5,4-d]pyrimidine-4,6-dione?
5-(4-chloro-2-fluoro-5-prop-2-enoxyphenyl)-1-methyl-7H-pyrazolo[5,4-d]pyrimidine-4,6-dione has a molecular weight of 350.74 g/mol, XLogP of 1.77, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4-chloro-2-fluoro-5-prop-2-enoxyphenyl)-1-methyl-7H-pyrazolo[5,4-d]pyrimidine-4,6-dione is sourced from PubChem (CID 139225099), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).