8-(2,4-difluorophenyl)-6-[3-(1-methylpyrazol-4-yl)phenyl]-[1,3]dioxolo[4,5-g]phthalazin-5-one

C25H16F2N4O3 — CID 168887103

IUPAC8-(2,4-difluorophenyl)-6-[3-(1-methylpyrazol-4-yl)phenyl]-[1,3]dioxolo[4,5-g]phthalazin-5-one
SMILESCn1cc(-c2cccc(-n3nc(-c4ccc(F)cc4F)c4cc5c(cc4c3=O)OCO5)c2)cn1
InChIInChI=1S/C25H16F2N4O3/c1-30-12-15(11-28-30)14-3-2-4-17(7-14)31-25(32)20-10-23-22(33-13-34-23)9-19(20)24(29-31)18-6-5-16(26)8-21(18)27/h2-12H,13H2,1H3
InChIKeyYPMMTTBSGLKRRV-UHFFFAOYSA-N
MW458.42 g/mol
LogP4.46
Rot. Bonds3

About 8-(2,4-difluorophenyl)-6-[3-(1-methylpyrazol-4-yl)phenyl]-[1,3]dioxolo[4,5-g]phthalazin-5-one

8-(2,4-difluorophenyl)-6-[3-(1-methylpyrazol-4-yl)phenyl]-[1,3]dioxolo[4,5-g]phthalazin-5-one (PubChem CID 168887103) has the molecular formula C25H16F2N4O3 and a molecular weight of 458.42 g/mol. Its IUPAC name is 8-(2,4-difluorophenyl)-6-[3-(1-methylpyrazol-4-yl)phenyl]-[1,3]dioxolo[4,5-g]phthalazin-5-one.

Molecular Properties

Compound Name8-(2,4-difluorophenyl)-6-[3-(1-methylpyrazol-4-yl)phenyl]-[1,3]dioxolo[4,5-g]phthalazin-5-one
PubChem CID168887103
Molecular FormulaC25H16F2N4O3
Molecular Weight458.42 g/mol
Exact Mass458.12
IUPAC Name8-(2,4-difluorophenyl)-6-[3-(1-methylpyrazol-4-yl)phenyl]-[1,3]dioxolo[4,5-g]phthalazin-5-one
SMILESCn1cc(-c2cccc(-n3nc(-c4ccc(F)cc4F)c4cc5c(cc4c3=O)OCO5)c2)cn1
InChIInChI=1S/C25H16F2N4O3/c1-30-12-15(11-28-30)14-3-2-4-17(7-14)31-25(32)20-10-23-22(33-13-34-23)9-19(20)24(29-31)18-6-5-16(26)8-21(18)27/h2-12H,13H2,1H3
InChIKeyYPMMTTBSGLKRRV-UHFFFAOYSA-N
XLogP4.46
TPSA71.17 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.42
LogP ≤ 54.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze 8-(2,4-difluorophenyl)-6-[3-(1-methylpyrazol-4-yl)phenyl]-[1,3]dioxolo[4,5-g]phthalazin-5-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 8-(2,4-difluorophenyl)-6-[3-(1-methylpyrazol-4-yl)phenyl]-[1,3]dioxolo[4,5-g]phthalazin-5-one?
The IUPAC name of 8-(2,4-difluorophenyl)-6-[3-(1-methylpyrazol-4-yl)phenyl]-[1,3]dioxolo[4,5-g]phthalazin-5-one (CID 168887103) is 8-(2,4-difluorophenyl)-6-[3-(1-methylpyrazol-4-yl)phenyl]-[1,3]dioxolo[4,5-g]phthalazin-5-one.
What is the SMILES notation for 8-(2,4-difluorophenyl)-6-[3-(1-methylpyrazol-4-yl)phenyl]-[1,3]dioxolo[4,5-g]phthalazin-5-one?
The canonical SMILES for 8-(2,4-difluorophenyl)-6-[3-(1-methylpyrazol-4-yl)phenyl]-[1,3]dioxolo[4,5-g]phthalazin-5-one is Cn1cc(-c2cccc(-n3nc(-c4ccc(F)cc4F)c4cc5c(cc4c3=O)OCO5)c2)cn1.
What is the InChIKey of 8-(2,4-difluorophenyl)-6-[3-(1-methylpyrazol-4-yl)phenyl]-[1,3]dioxolo[4,5-g]phthalazin-5-one?
The InChIKey is YPMMTTBSGLKRRV-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H16F2N4O3/c1-30-12-15(11-28-30)14-3-2-4-17(7-14)31-25(32)20-10-23-22(33-13-34-23)9-19(20)24(29-31)18-6-5-16(26)8-21(18)27/h2-12H,13H2,1H3.
What are the key properties of 8-(2,4-difluorophenyl)-6-[3-(1-methylpyrazol-4-yl)phenyl]-[1,3]dioxolo[4,5-g]phthalazin-5-one?
8-(2,4-difluorophenyl)-6-[3-(1-methylpyrazol-4-yl)phenyl]-[1,3]dioxolo[4,5-g]phthalazin-5-one has a molecular weight of 458.42 g/mol, XLogP of 4.46, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 8-(2,4-difluorophenyl)-6-[3-(1-methylpyrazol-4-yl)phenyl]-[1,3]dioxolo[4,5-g]phthalazin-5-one is sourced from PubChem (CID 168887103), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).