4-[[4-fluoro-3-[3-(1-methylpyrazol-4-yl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine-7-carbonyl]phenyl]methyl]-2H-phthalazin-1-one

C25H21FN8O2 — CID 129261995

IUPAC4-[[4-fluoro-3-[3-(1-methylpyrazol-4-yl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine-7-carbonyl]phenyl]methyl]-2H-phthalazin-1-one
SMILESCn1cc(-c2nnc3n2CCN(C(=O)c2cc(Cc4n[nH]c(=O)c5ccccc45)ccc2F)C3)cn1
InChIInChI=1S/C25H21FN8O2/c1-32-13-16(12-27-32)23-30-29-22-14-33(8-9-34(22)23)25(36)19-10-15(6-7-20(19)26)11-21-17-4-2-3-5-18(17)24(35)31-28-21/h2-7,10,12-13H,8-9,11,14H2,1H3,(H,31,35)
InChIKeyOYPAIWUICVJMDA-UHFFFAOYSA-N
MW484.50 g/mol
LogP2.30
Rot. Bonds4

About 4-[[4-fluoro-3-[3-(1-methylpyrazol-4-yl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine-7-carbonyl]phenyl]methyl]-2H-phthalazin-1-one

4-[[4-fluoro-3-[3-(1-methylpyrazol-4-yl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine-7-carbonyl]phenyl]methyl]-2H-phthalazin-1-one (PubChem CID 129261995) has the molecular formula C25H21FN8O2 and a molecular weight of 484.50 g/mol. Its IUPAC name is 4-[[4-fluoro-3-[3-(1-methylpyrazol-4-yl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine-7-carbonyl]phenyl]methyl]-2H-phthalazin-1-one.

Molecular Properties

Compound Name4-[[4-fluoro-3-[3-(1-methylpyrazol-4-yl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine-7-carbonyl]phenyl]methyl]-2H-phthalazin-1-one
PubChem CID129261995
Molecular FormulaC25H21FN8O2
Molecular Weight484.50 g/mol
Exact Mass484.18
IUPAC Name4-[[4-fluoro-3-[3-(1-methylpyrazol-4-yl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine-7-carbonyl]phenyl]methyl]-2H-phthalazin-1-one
SMILESCn1cc(-c2nnc3n2CCN(C(=O)c2cc(Cc4n[nH]c(=O)c5ccccc45)ccc2F)C3)cn1
InChIInChI=1S/C25H21FN8O2/c1-32-13-16(12-27-32)23-30-29-22-14-33(8-9-34(22)23)25(36)19-10-15(6-7-20(19)26)11-21-17-4-2-3-5-18(17)24(35)31-28-21/h2-7,10,12-13H,8-9,11,14H2,1H3,(H,31,35)
InChIKeyOYPAIWUICVJMDA-UHFFFAOYSA-N
XLogP2.30
TPSA114.59 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500484.50
LogP ≤ 52.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze 4-[[4-fluoro-3-[3-(1-methylpyrazol-4-yl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine-7-carbonyl]phenyl]methyl]-2H-phthalazin-1-one with MolForge

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Related Compounds

4-[(4-Fluoro-3-{[4-(pyrimidin-2-yl)piperazin-1-yl]carbonyl}phenyl)methyl]-1,2-dihydrophthalazin-1-one
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N-ethyl-N-[(2S)-1-[5-(4-fluorophenyl)tetrazol-2-yl]propan-2-yl]-5-methyl-2-pyrimidin-2-ylbenzamide
CID 72700180
N-ethyl-5-fluoro-N-[(2S)-1-[5-(4-fluorophenyl)tetrazol-2-yl]propan-2-yl]-2-pyrimidin-2-ylbenzamide
CID 72700181
5-[5-(7-ethylimidazo[4,5-c]pyridazin-4-yl)-2-fluorophenyl]-2-methyl-3H-isoindol-1-one
CID 130200281
6-[5-(7-ethylimidazo[4,5-c]pyridazin-4-yl)-2-fluorophenyl]-2-methyl-3H-isoindol-1-one
CID 130200307
3-[5-(7-ethylimidazo[4,5-c]pyridazin-4-yl)-2-fluorophenyl]-N-methylbenzamide
CID 130200333
2-fluoro-5-(1-methyl-1H-pyrazol-3-yl)-N-(2-((5-oxo-1,5-dihydro-4H-1,2,4-triazol-4-yl)methyl)-4-phenylpyrimidin-5-yl)-4-(trifluoromethyl)benzamide
CID 118393562
N-(6-(4-(4-Fluorophenyl)-1,2-dimethyl-1H-imidazol-5-yl)imidazo[1,2-b]pyridazin-2-yl)-2-methyl-3-(pyridin-3-yl)benzamide
CID 118539001
5-[[6-(1-piperidin-4-ylpyrazol-4-yl)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]methyl]-2H-isoquinolin-1-one
CID 57393290
4-[[3-(6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine-7-carbonyl)-4-fluoro-phenyl]methyl]-2H-phthalazin-1-one
CID 56832632
(5E)-5-[[4-amino-1-[[2-(2-fluorophenyl)-8-methyl-1-oxoisoquinolin-3-yl]methyl]pyrazolo[3,4-d]pyrimidin-3-yl]methylidene]-1,3-thiazolidine-2,4-dione
CID 44158771

Frequently Asked Questions

What is the IUPAC name of 4-[[4-fluoro-3-[3-(1-methylpyrazol-4-yl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine-7-carbonyl]phenyl]methyl]-2H-phthalazin-1-one?
The IUPAC name of 4-[[4-fluoro-3-[3-(1-methylpyrazol-4-yl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine-7-carbonyl]phenyl]methyl]-2H-phthalazin-1-one (CID 129261995) is 4-[[4-fluoro-3-[3-(1-methylpyrazol-4-yl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine-7-carbonyl]phenyl]methyl]-2H-phthalazin-1-one.
What is the SMILES notation for 4-[[4-fluoro-3-[3-(1-methylpyrazol-4-yl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine-7-carbonyl]phenyl]methyl]-2H-phthalazin-1-one?
The canonical SMILES for 4-[[4-fluoro-3-[3-(1-methylpyrazol-4-yl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine-7-carbonyl]phenyl]methyl]-2H-phthalazin-1-one is Cn1cc(-c2nnc3n2CCN(C(=O)c2cc(Cc4n[nH]c(=O)c5ccccc45)ccc2F)C3)cn1.
What is the InChIKey of 4-[[4-fluoro-3-[3-(1-methylpyrazol-4-yl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine-7-carbonyl]phenyl]methyl]-2H-phthalazin-1-one?
The InChIKey is OYPAIWUICVJMDA-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H21FN8O2/c1-32-13-16(12-27-32)23-30-29-22-14-33(8-9-34(22)23)25(36)19-10-15(6-7-20(19)26)11-21-17-4-2-3-5-18(17)24(35)31-28-21/h2-7,10,12-13H,8-9,11,14H2,1H3,(H,31,35).
What are the key properties of 4-[[4-fluoro-3-[3-(1-methylpyrazol-4-yl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine-7-carbonyl]phenyl]methyl]-2H-phthalazin-1-one?
4-[[4-fluoro-3-[3-(1-methylpyrazol-4-yl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine-7-carbonyl]phenyl]methyl]-2H-phthalazin-1-one has a molecular weight of 484.50 g/mol, XLogP of 2.30, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[4-fluoro-3-[3-(1-methylpyrazol-4-yl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine-7-carbonyl]phenyl]methyl]-2H-phthalazin-1-one is sourced from PubChem (CID 129261995), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).