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

C23H20FN5O2 — CID 76684088

IUPAC4-[[3-(2-ethyl-4,6-dihydropyrrolo[3,4-c]pyrazole-5-carbonyl)-4-fluorophenyl]methyl]-2H-phthalazin-1-one
SMILESCCn1cc2c(n1)CN(C(=O)c1cc(Cc3n[nH]c(=O)c4ccccc34)ccc1F)C2
InChIInChI=1S/C23H20FN5O2/c1-2-29-12-15-11-28(13-21(15)27-29)23(31)18-9-14(7-8-19(18)24)10-20-16-5-3-4-6-17(16)22(30)26-25-20/h3-9,12H,2,10-11,13H2,1H3,(H,26,30)
InChIKeyZUCWLFYXGAOAPA-UHFFFAOYSA-N
MW417.44 g/mol
LogP3.03
Rot. Bonds4

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

4-[[3-(2-ethyl-4,6-dihydropyrrolo[3,4-c]pyrazole-5-carbonyl)-4-fluorophenyl]methyl]-2H-phthalazin-1-one (PubChem CID 76684088) has the molecular formula C23H20FN5O2 and a molecular weight of 417.44 g/mol. Its IUPAC name is 4-[[3-(2-ethyl-4,6-dihydropyrrolo[3,4-c]pyrazole-5-carbonyl)-4-fluorophenyl]methyl]-2H-phthalazin-1-one.

Molecular Properties

Compound Name4-[[3-(2-ethyl-4,6-dihydropyrrolo[3,4-c]pyrazole-5-carbonyl)-4-fluorophenyl]methyl]-2H-phthalazin-1-one
PubChem CID76684088
Molecular FormulaC23H20FN5O2
Molecular Weight417.44 g/mol
Exact Mass417.16
IUPAC Name4-[[3-(2-ethyl-4,6-dihydropyrrolo[3,4-c]pyrazole-5-carbonyl)-4-fluorophenyl]methyl]-2H-phthalazin-1-one
SMILESCCn1cc2c(n1)CN(C(=O)c1cc(Cc3n[nH]c(=O)c4ccccc34)ccc1F)C2
InChIInChI=1S/C23H20FN5O2/c1-2-29-12-15-11-28(13-21(15)27-29)23(31)18-9-14(7-8-19(18)24)10-20-16-5-3-4-6-17(16)22(30)26-25-20/h3-9,12H,2,10-11,13H2,1H3,(H,26,30)
InChIKeyZUCWLFYXGAOAPA-UHFFFAOYSA-N
XLogP3.03
TPSA83.88 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.44
LogP ≤ 53.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

4-[[4-fluoro-3-(pyrrole-1-carbonyl)phenyl]methyl]-2H-phthalazin-1-one
CID 141450757
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-(piperazine-1-carbonyl)phenyl]methyl]-2H-phthalazin-1-one
CID 11726399
4-[[4-fluoro-3-[4-(4-methylbenzoyl)piperazine-1-carbonyl]phenyl]methyl]-2H-phthalazin-1-one
CID 130438657
4-[[4-fluoro-3-(2-propan-2-yl-4,6-dihydro-2H-pyrrolo[3,4-c]pyrazol-2-ium-5-carbonyl)phenyl]methyl]-2H-phthalazin-1-one
CID 140693510
4-[[4-fluoro-3-[4-[2-(4-methylpiperazin-1-yl)acetyl]piperazine-1-carbonyl]phenyl]methyl]-2H-phthalazin-1-one
CID 176580620
4-[[3-(1,3,3a,4,6,6a-hexahydrofuro[3,4-c]pyrrole-5-carbonyl)-4-fluorophenyl]methyl]-2H-phthalazin-1-one
CID 76683769
2-[4-[2-fluoro-5-[(4-oxo-3H-phthalazin-1-yl)methyl]benzoyl]piperazin-1-yl]-2-oxoacetamide
CID 167751548
4-[[4-fluoro-3-[2-[[(1R,2S)-2-fluorocyclopropyl]amino]-5,7-dihydropyrrolo[3,4-d]pyrimidine-6-carbonyl]phenyl]methyl]-2H-phthalazin-1-one
CID 129099335
4-[[3-[2-(cyclopropylamino)-4-methyl-5,7-dihydropyrrolo[3,4-d]pyrimidine-6-carbonyl]-4-fluorophenyl]methyl]-2H-phthalazin-1-one
CID 129098897
4-[(3-acetyl-4-fluorophenyl)methyl]-2H-phthalazin-1-one
CID 70255127
4-[[3-(1,3-diazinane-1-carbonyl)-4-fluorophenyl]methyl]-2H-phthalazin-1-one
CID 153339064

Frequently Asked Questions

What is the IUPAC name of 4-[[3-(2-ethyl-4,6-dihydropyrrolo[3,4-c]pyrazole-5-carbonyl)-4-fluorophenyl]methyl]-2H-phthalazin-1-one?
The IUPAC name of 4-[[3-(2-ethyl-4,6-dihydropyrrolo[3,4-c]pyrazole-5-carbonyl)-4-fluorophenyl]methyl]-2H-phthalazin-1-one (CID 76684088) is 4-[[3-(2-ethyl-4,6-dihydropyrrolo[3,4-c]pyrazole-5-carbonyl)-4-fluorophenyl]methyl]-2H-phthalazin-1-one.
What is the SMILES notation for 4-[[3-(2-ethyl-4,6-dihydropyrrolo[3,4-c]pyrazole-5-carbonyl)-4-fluorophenyl]methyl]-2H-phthalazin-1-one?
The canonical SMILES for 4-[[3-(2-ethyl-4,6-dihydropyrrolo[3,4-c]pyrazole-5-carbonyl)-4-fluorophenyl]methyl]-2H-phthalazin-1-one is CCn1cc2c(n1)CN(C(=O)c1cc(Cc3n[nH]c(=O)c4ccccc34)ccc1F)C2.
What is the InChIKey of 4-[[3-(2-ethyl-4,6-dihydropyrrolo[3,4-c]pyrazole-5-carbonyl)-4-fluorophenyl]methyl]-2H-phthalazin-1-one?
The InChIKey is ZUCWLFYXGAOAPA-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20FN5O2/c1-2-29-12-15-11-28(13-21(15)27-29)23(31)18-9-14(7-8-19(18)24)10-20-16-5-3-4-6-17(16)22(30)26-25-20/h3-9,12H,2,10-11,13H2,1H3,(H,26,30).
What are the key properties of 4-[[3-(2-ethyl-4,6-dihydropyrrolo[3,4-c]pyrazole-5-carbonyl)-4-fluorophenyl]methyl]-2H-phthalazin-1-one?
4-[[3-(2-ethyl-4,6-dihydropyrrolo[3,4-c]pyrazole-5-carbonyl)-4-fluorophenyl]methyl]-2H-phthalazin-1-one has a molecular weight of 417.44 g/mol, XLogP of 3.03, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[3-(2-ethyl-4,6-dihydropyrrolo[3,4-c]pyrazole-5-carbonyl)-4-fluorophenyl]methyl]-2H-phthalazin-1-one is sourced from PubChem (CID 76684088), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).