4-[[4-fluoro-3-[2-(1-methyl-4,6-dihydropyrrolo[3,4-d]pyrazol-5-yl)acetyl]phenyl]methyl]-2H-phthalazin-1-one

C23H20FN5O2 — CID 123653507

IUPAC4-[[4-fluoro-3-[2-(1-methyl-4,6-dihydropyrrolo[3,4-d]pyrazol-5-yl)acetyl]phenyl]methyl]-2H-phthalazin-1-one
SMILESCn1ncc2c1CN(CC(=O)c1cc(Cc3n[nH]c(=O)c4ccccc34)ccc1F)C2
InChIInChI=1S/C23H20FN5O2/c1-28-21-12-29(11-15(21)10-25-28)13-22(30)18-8-14(6-7-19(18)24)9-20-16-4-2-3-5-17(16)23(31)27-26-20/h2-8,10H,9,11-13H2,1H3,(H,27,31)
InChIKeyBRHTYVIAIQOMQE-UHFFFAOYSA-N
MW417.44 g/mol
LogP2.59
Rot. Bonds5

About 4-[[4-fluoro-3-[2-(1-methyl-4,6-dihydropyrrolo[3,4-d]pyrazol-5-yl)acetyl]phenyl]methyl]-2H-phthalazin-1-one

4-[[4-fluoro-3-[2-(1-methyl-4,6-dihydropyrrolo[3,4-d]pyrazol-5-yl)acetyl]phenyl]methyl]-2H-phthalazin-1-one (PubChem CID 123653507) has the molecular formula C23H20FN5O2 and a molecular weight of 417.44 g/mol. Its IUPAC name is 4-[[4-fluoro-3-[2-(1-methyl-4,6-dihydropyrrolo[3,4-d]pyrazol-5-yl)acetyl]phenyl]methyl]-2H-phthalazin-1-one.

Molecular Properties

Compound Name4-[[4-fluoro-3-[2-(1-methyl-4,6-dihydropyrrolo[3,4-d]pyrazol-5-yl)acetyl]phenyl]methyl]-2H-phthalazin-1-one
PubChem CID123653507
Molecular FormulaC23H20FN5O2
Molecular Weight417.44 g/mol
Exact Mass417.16
IUPAC Name4-[[4-fluoro-3-[2-(1-methyl-4,6-dihydropyrrolo[3,4-d]pyrazol-5-yl)acetyl]phenyl]methyl]-2H-phthalazin-1-one
SMILESCn1ncc2c1CN(CC(=O)c1cc(Cc3n[nH]c(=O)c4ccccc34)ccc1F)C2
InChIInChI=1S/C23H20FN5O2/c1-28-21-12-29(11-15(21)10-25-28)13-22(30)18-8-14(6-7-19(18)24)9-20-16-4-2-3-5-17(16)23(31)27-26-20/h2-8,10H,9,11-13H2,1H3,(H,27,31)
InChIKeyBRHTYVIAIQOMQE-UHFFFAOYSA-N
XLogP2.59
TPSA83.88 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.44
LogP ≤ 52.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 4-[[4-fluoro-3-[2-(1-methyl-4,6-dihydropyrrolo[3,4-d]pyrazol-5-yl)acetyl]phenyl]methyl]-2H-phthalazin-1-one with MolForge

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Related Compounds

4-[(3-acetyl-4-fluorophenyl)methyl]-2H-phthalazin-1-one
CID 70255127
4-[[3-[1-(cyclopropanecarbonyl)-4,6-dihydropyrrolo[3,4-d]pyrazole-5-carbonyl]-4-fluorophenyl]methyl]-2H-phthalazin-1-one
CID 76683674
4-[[4-fluoro-3-[4-[2-(4-methylpiperazin-1-yl)acetyl]piperazine-1-carbonyl]phenyl]methyl]-2H-phthalazin-1-one
CID 176580620
4-[[4-fluoro-3-(pyrrole-1-carbonyl)phenyl]methyl]-2H-phthalazin-1-one
CID 141450757
2-fluoro-5-[(4-oxo-3H-phthalazin-1-yl)methyl]-N-(2-piperidin-1-ylethyl)benzamide
CID 166090180
2-fluoro-5-[(4-oxo-3H-phthalazin-1-yl)methyl]-N,N-dipropylbenzamide
CID 134297763
4-[[4-fluoro-3-(piperazine-1-carbonyl)phenyl]methyl]-2H-phthalazin-1-one
CID 11726399
4-[[3-(2-ethyl-4,6-dihydropyrrolo[3,4-c]pyrazole-5-carbonyl)-4-fluorophenyl]methyl]-2H-phthalazin-1-one
CID 76684088
4-[[4-fluoro-3-(piperidine-4-carbonyl)phenyl]methyl]-2H-phthalazin-1-one
CID 163757075
4-[[3-[4-(cyclopropanecarbonyl)piperazine-1-carbonyl]-4-fluorophenyl]methyl]-2H-phthalazin-1-one
CID 23725625
4-[[4-fluoro-3-[4-(4-methylbenzoyl)piperazine-1-carbonyl]phenyl]methyl]-2H-phthalazin-1-one
CID 130438657
tert-butyl formate;4-[[4-fluoro-3-(4-methylpiperazine-1-carbonyl)phenyl]methyl]-2H-phthalazin-1-one
CID 155723297

Frequently Asked Questions

What is the IUPAC name of 4-[[4-fluoro-3-[2-(1-methyl-4,6-dihydropyrrolo[3,4-d]pyrazol-5-yl)acetyl]phenyl]methyl]-2H-phthalazin-1-one?
The IUPAC name of 4-[[4-fluoro-3-[2-(1-methyl-4,6-dihydropyrrolo[3,4-d]pyrazol-5-yl)acetyl]phenyl]methyl]-2H-phthalazin-1-one (CID 123653507) is 4-[[4-fluoro-3-[2-(1-methyl-4,6-dihydropyrrolo[3,4-d]pyrazol-5-yl)acetyl]phenyl]methyl]-2H-phthalazin-1-one.
What is the SMILES notation for 4-[[4-fluoro-3-[2-(1-methyl-4,6-dihydropyrrolo[3,4-d]pyrazol-5-yl)acetyl]phenyl]methyl]-2H-phthalazin-1-one?
The canonical SMILES for 4-[[4-fluoro-3-[2-(1-methyl-4,6-dihydropyrrolo[3,4-d]pyrazol-5-yl)acetyl]phenyl]methyl]-2H-phthalazin-1-one is Cn1ncc2c1CN(CC(=O)c1cc(Cc3n[nH]c(=O)c4ccccc34)ccc1F)C2.
What is the InChIKey of 4-[[4-fluoro-3-[2-(1-methyl-4,6-dihydropyrrolo[3,4-d]pyrazol-5-yl)acetyl]phenyl]methyl]-2H-phthalazin-1-one?
The InChIKey is BRHTYVIAIQOMQE-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20FN5O2/c1-28-21-12-29(11-15(21)10-25-28)13-22(30)18-8-14(6-7-19(18)24)9-20-16-4-2-3-5-17(16)23(31)27-26-20/h2-8,10H,9,11-13H2,1H3,(H,27,31).
What are the key properties of 4-[[4-fluoro-3-[2-(1-methyl-4,6-dihydropyrrolo[3,4-d]pyrazol-5-yl)acetyl]phenyl]methyl]-2H-phthalazin-1-one?
4-[[4-fluoro-3-[2-(1-methyl-4,6-dihydropyrrolo[3,4-d]pyrazol-5-yl)acetyl]phenyl]methyl]-2H-phthalazin-1-one has a molecular weight of 417.44 g/mol, XLogP of 2.59, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[4-fluoro-3-[2-(1-methyl-4,6-dihydropyrrolo[3,4-d]pyrazol-5-yl)acetyl]phenyl]methyl]-2H-phthalazin-1-one is sourced from PubChem (CID 123653507), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).