3-[4-chloro-5-[(E)-3-chloroprop-2-enoxy]-2-fluorophenyl]-7-methylpyrazolo[5,4-d]triazin-4-one

C14H10Cl2FN5O2 — CID 25139004

IUPAC3-[4-chloro-5-[(E)-3-chloroprop-2-enoxy]-2-fluorophenyl]-7-methylpyrazolo[5,4-d]triazin-4-one
SMILESCn1ncc2c(=O)n(-c3cc(OC/C=C/Cl)c(Cl)cc3F)nnc21
InChIInChI=1S/C14H10Cl2FN5O2/c1-21-13-8(7-18-21)14(23)22(20-19-13)11-6-12(24-4-2-3-15)9(16)5-10(11)17/h2-3,5-7H,4H2,1H3/b3-2+
InChIKeyVTLUAKOGBXCCDI-NSCUHMNNSA-N
MW370.17 g/mol
LogP2.44
Rot. Bonds4

About 3-[4-chloro-5-[(E)-3-chloroprop-2-enoxy]-2-fluorophenyl]-7-methylpyrazolo[5,4-d]triazin-4-one

3-[4-chloro-5-[(E)-3-chloroprop-2-enoxy]-2-fluorophenyl]-7-methylpyrazolo[5,4-d]triazin-4-one (PubChem CID 25139004) has the molecular formula C14H10Cl2FN5O2 and a molecular weight of 370.17 g/mol. Its IUPAC name is 3-[4-chloro-5-[(E)-3-chloroprop-2-enoxy]-2-fluorophenyl]-7-methylpyrazolo[5,4-d]triazin-4-one.

Molecular Properties

Compound Name3-[4-chloro-5-[(E)-3-chloroprop-2-enoxy]-2-fluorophenyl]-7-methylpyrazolo[5,4-d]triazin-4-one
PubChem CID25139004
Molecular FormulaC14H10Cl2FN5O2
Molecular Weight370.17 g/mol
Exact Mass369.02
IUPAC Name3-[4-chloro-5-[(E)-3-chloroprop-2-enoxy]-2-fluorophenyl]-7-methylpyrazolo[5,4-d]triazin-4-one
SMILESCn1ncc2c(=O)n(-c3cc(OC/C=C/Cl)c(Cl)cc3F)nnc21
InChIInChI=1S/C14H10Cl2FN5O2/c1-21-13-8(7-18-21)14(23)22(20-19-13)11-6-12(24-4-2-3-15)9(16)5-10(11)17/h2-3,5-7H,4H2,1H3/b3-2+
InChIKeyVTLUAKOGBXCCDI-NSCUHMNNSA-N
XLogP2.44
TPSA74.83 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.17
LogP ≤ 52.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

1-(4-chlorophenyl)-5-(3-methoxyphenyl)-6-methyl-1,5-dihydro-4H-pyrazolo[3,4-d]pyrimidin-4-one
CID 3235579
[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-hydroxyphenyl)-7-methylpyrazolo[5,4-d]triazin-4-one
CID 25139001
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-ynoxyphenyl)-5,7-dimethylpyrazolo[5,4-d]triazin-4-one
CID 25138683
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
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

Frequently Asked Questions

What is the IUPAC name of 3-[4-chloro-5-[(E)-3-chloroprop-2-enoxy]-2-fluorophenyl]-7-methylpyrazolo[5,4-d]triazin-4-one?
The IUPAC name of 3-[4-chloro-5-[(E)-3-chloroprop-2-enoxy]-2-fluorophenyl]-7-methylpyrazolo[5,4-d]triazin-4-one (CID 25139004) is 3-[4-chloro-5-[(E)-3-chloroprop-2-enoxy]-2-fluorophenyl]-7-methylpyrazolo[5,4-d]triazin-4-one.
What is the SMILES notation for 3-[4-chloro-5-[(E)-3-chloroprop-2-enoxy]-2-fluorophenyl]-7-methylpyrazolo[5,4-d]triazin-4-one?
The canonical SMILES for 3-[4-chloro-5-[(E)-3-chloroprop-2-enoxy]-2-fluorophenyl]-7-methylpyrazolo[5,4-d]triazin-4-one is Cn1ncc2c(=O)n(-c3cc(OC/C=C/Cl)c(Cl)cc3F)nnc21.
What is the InChIKey of 3-[4-chloro-5-[(E)-3-chloroprop-2-enoxy]-2-fluorophenyl]-7-methylpyrazolo[5,4-d]triazin-4-one?
The InChIKey is VTLUAKOGBXCCDI-NSCUHMNNSA-N. The full InChI is InChI=1S/C14H10Cl2FN5O2/c1-21-13-8(7-18-21)14(23)22(20-19-13)11-6-12(24-4-2-3-15)9(16)5-10(11)17/h2-3,5-7H,4H2,1H3/b3-2+.
What are the key properties of 3-[4-chloro-5-[(E)-3-chloroprop-2-enoxy]-2-fluorophenyl]-7-methylpyrazolo[5,4-d]triazin-4-one?
3-[4-chloro-5-[(E)-3-chloroprop-2-enoxy]-2-fluorophenyl]-7-methylpyrazolo[5,4-d]triazin-4-one has a molecular weight of 370.17 g/mol, XLogP of 2.44, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-chloro-5-[(E)-3-chloroprop-2-enoxy]-2-fluorophenyl]-7-methylpyrazolo[5,4-d]triazin-4-one is sourced from PubChem (CID 25139004), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).