4-[[3-[1-(cyclopropanecarbonyl)-4,6-dihydropyrrolo[3,4-d]pyrazole-5-carbonyl]-4-fluorophenyl]methyl]-2H-phthalazin-1-one

C25H20FN5O3 — CID 76683674

IUPAC4-[[3-[1-(cyclopropanecarbonyl)-4,6-dihydropyrrolo[3,4-d]pyrazole-5-carbonyl]-4-fluorophenyl]methyl]-2H-phthalazin-1-one
SMILESO=C(c1cc(Cc2n[nH]c(=O)c3ccccc23)ccc1F)N1Cc2cnn(C(=O)C3CC3)c2C1
InChIInChI=1S/C25H20FN5O3/c26-20-8-5-14(10-21-17-3-1-2-4-18(17)23(32)29-28-21)9-19(20)25(34)30-12-16-11-27-31(22(16)13-30)24(33)15-6-7-15/h1-5,8-9,11,15H,6-7,10,12-13H2,(H,29,32)
InChIKeyVADYTDVAIRRJJC-UHFFFAOYSA-N
MW457.47 g/mol
LogP3.06
Rot. Bonds4

About 4-[[3-[1-(cyclopropanecarbonyl)-4,6-dihydropyrrolo[3,4-d]pyrazole-5-carbonyl]-4-fluorophenyl]methyl]-2H-phthalazin-1-one

4-[[3-[1-(cyclopropanecarbonyl)-4,6-dihydropyrrolo[3,4-d]pyrazole-5-carbonyl]-4-fluorophenyl]methyl]-2H-phthalazin-1-one (PubChem CID 76683674) has the molecular formula C25H20FN5O3 and a molecular weight of 457.47 g/mol. Its IUPAC name is 4-[[3-[1-(cyclopropanecarbonyl)-4,6-dihydropyrrolo[3,4-d]pyrazole-5-carbonyl]-4-fluorophenyl]methyl]-2H-phthalazin-1-one.

Molecular Properties

Compound Name4-[[3-[1-(cyclopropanecarbonyl)-4,6-dihydropyrrolo[3,4-d]pyrazole-5-carbonyl]-4-fluorophenyl]methyl]-2H-phthalazin-1-one
PubChem CID76683674
Molecular FormulaC25H20FN5O3
Molecular Weight457.47 g/mol
Exact Mass457.16
IUPAC Name4-[[3-[1-(cyclopropanecarbonyl)-4,6-dihydropyrrolo[3,4-d]pyrazole-5-carbonyl]-4-fluorophenyl]methyl]-2H-phthalazin-1-one
SMILESO=C(c1cc(Cc2n[nH]c(=O)c3ccccc23)ccc1F)N1Cc2cnn(C(=O)C3CC3)c2C1
InChIInChI=1S/C25H20FN5O3/c26-20-8-5-14(10-21-17-3-1-2-4-18(17)23(32)29-28-21)9-19(20)25(34)30-12-16-11-27-31(22(16)13-30)24(33)15-6-7-15/h1-5,8-9,11,15H,6-7,10,12-13H2,(H,29,32)
InChIKeyVADYTDVAIRRJJC-UHFFFAOYSA-N
XLogP3.06
TPSA100.95 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.47
LogP ≤ 53.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 4-[[3-[1-(cyclopropanecarbonyl)-4,6-dihydropyrrolo[3,4-d]pyrazole-5-carbonyl]-4-fluorophenyl]methyl]-2H-phthalazin-1-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 4-[[3-[1-(cyclopropanecarbonyl)-4,6-dihydropyrrolo[3,4-d]pyrazole-5-carbonyl]-4-fluorophenyl]methyl]-2H-phthalazin-1-one?
The IUPAC name of 4-[[3-[1-(cyclopropanecarbonyl)-4,6-dihydropyrrolo[3,4-d]pyrazole-5-carbonyl]-4-fluorophenyl]methyl]-2H-phthalazin-1-one (CID 76683674) is 4-[[3-[1-(cyclopropanecarbonyl)-4,6-dihydropyrrolo[3,4-d]pyrazole-5-carbonyl]-4-fluorophenyl]methyl]-2H-phthalazin-1-one.
What is the SMILES notation for 4-[[3-[1-(cyclopropanecarbonyl)-4,6-dihydropyrrolo[3,4-d]pyrazole-5-carbonyl]-4-fluorophenyl]methyl]-2H-phthalazin-1-one?
The canonical SMILES for 4-[[3-[1-(cyclopropanecarbonyl)-4,6-dihydropyrrolo[3,4-d]pyrazole-5-carbonyl]-4-fluorophenyl]methyl]-2H-phthalazin-1-one is O=C(c1cc(Cc2n[nH]c(=O)c3ccccc23)ccc1F)N1Cc2cnn(C(=O)C3CC3)c2C1.
What is the InChIKey of 4-[[3-[1-(cyclopropanecarbonyl)-4,6-dihydropyrrolo[3,4-d]pyrazole-5-carbonyl]-4-fluorophenyl]methyl]-2H-phthalazin-1-one?
The InChIKey is VADYTDVAIRRJJC-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H20FN5O3/c26-20-8-5-14(10-21-17-3-1-2-4-18(17)23(32)29-28-21)9-19(20)25(34)30-12-16-11-27-31(22(16)13-30)24(33)15-6-7-15/h1-5,8-9,11,15H,6-7,10,12-13H2,(H,29,32).
What are the key properties of 4-[[3-[1-(cyclopropanecarbonyl)-4,6-dihydropyrrolo[3,4-d]pyrazole-5-carbonyl]-4-fluorophenyl]methyl]-2H-phthalazin-1-one?
4-[[3-[1-(cyclopropanecarbonyl)-4,6-dihydropyrrolo[3,4-d]pyrazole-5-carbonyl]-4-fluorophenyl]methyl]-2H-phthalazin-1-one has a molecular weight of 457.47 g/mol, XLogP of 3.06, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[3-[1-(cyclopropanecarbonyl)-4,6-dihydropyrrolo[3,4-d]pyrazole-5-carbonyl]-4-fluorophenyl]methyl]-2H-phthalazin-1-one is sourced from PubChem (CID 76683674), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).