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

C24H23FN5O2+ — CID 140693510

IUPAC4-[[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
SMILESCC(C)[NH+]1C=C2CN(C(=O)c3cc(Cc4n[nH]c(=O)c5ccccc45)ccc3F)CC2=N1
InChIInChI=1S/C24H22FN5O2/c1-14(2)30-12-16-11-29(13-22(16)28-30)24(32)19-9-15(7-8-20(19)25)10-21-17-5-3-4-6-18(17)23(31)27-26-21/h3-9,12,14H,10-11,13H2,1-2H3,(H,27,31)/p+1
InChIKeyONWFSNLHAZAPLW-UHFFFAOYSA-O
MW432.48 g/mol
LogP1.66
Rot. Bonds4

About 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

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 (PubChem CID 140693510) has the molecular formula C24H23FN5O2+ and a molecular weight of 432.48 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name4-[[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
PubChem CID140693510
Molecular FormulaC24H23FN5O2+
Molecular Weight432.48 g/mol
Exact Mass432.18
IUPAC Name4-[[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
SMILESCC(C)[NH+]1C=C2CN(C(=O)c3cc(Cc4n[nH]c(=O)c5ccccc45)ccc3F)CC2=N1
InChIInChI=1S/C24H22FN5O2/c1-14(2)30-12-16-11-29(13-22(16)28-30)24(32)19-9-15(7-8-20(19)25)10-21-17-5-3-4-6-18(17)23(31)27-26-21/h3-9,12,14H,10-11,13H2,1-2H3,(H,27,31)/p+1
InChIKeyONWFSNLHAZAPLW-UHFFFAOYSA-O
XLogP1.66
TPSA82.86 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.48
LogP ≤ 51.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 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 with MolForge

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Related Compounds

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-(pyrrole-1-carbonyl)phenyl]methyl]-2H-phthalazin-1-one
CID 141450757
4-[[4-fluoro-3-[4-(3-methylbenzoyl)piperazine-1-carbonyl]phenyl]methyl]-2H-phthalazin-1-one
CID 130438659
4-[[4-fluoro-3-[4-(4-methylbenzoyl)piperazine-1-carbonyl]phenyl]methyl]-2H-phthalazin-1-one
CID 130438657
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-[(3-acetyl-4-fluorophenyl)methyl]-2H-phthalazin-1-one
CID 70255127
4-[[3-[4-(cyclopropanecarbonyl)piperazine-1-carbonyl]-4-fluorophenyl]methyl]-2H-phthalazin-1-one
CID 23725625
4-[[3-(1,3-diazinane-1-carbonyl)-4-fluorophenyl]methyl]-2H-phthalazin-1-one
CID 153339064
4-[[4-fluoro-3-(4-hydroxy-4-methylpiperidine-1-carbonyl)phenyl]methyl]-2H-phthalazin-1-one;2-fluoro-5-[(4-oxo-3H-phthalazin-1-yl)methyl]benzoic acid
CID 161356670
CID 176580894
CID 176580894

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CC(C)[NH+]1C=C2CN(C(=O)c3cc(Cc4n[nH]c(=O)c5ccccc45)ccc3F)CC2=N1.
What is the InChIKey of 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?
The InChIKey is ONWFSNLHAZAPLW-UHFFFAOYSA-O. The full InChI is InChI=1S/C24H22FN5O2/c1-14(2)30-12-16-11-29(13-22(16)28-30)24(32)19-9-15(7-8-20(19)25)10-21-17-5-3-4-6-18(17)23(31)27-26-21/h3-9,12,14H,10-11,13H2,1-2H3,(H,27,31)/p+1.
What are the key properties of 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?
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 has a molecular weight of 432.48 g/mol, XLogP of 1.66, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 140693510), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).