3-[1-[(2-fluorophenyl)methyl]-5-(1,2-oxazol-3-yl)pyrazol-3-yl]-5,5-dimethyl-6,7-dihydropyrrolo[3,2-e][1,2,4]triazin-6-ol

C20H18FN7O2 — CID 134575060

IUPAC3-[1-[(2-fluorophenyl)methyl]-5-(1,2-oxazol-3-yl)pyrazol-3-yl]-5,5-dimethyl-6,7-dihydropyrrolo[3,2-e][1,2,4]triazin-6-ol
SMILESCC1(C)c2nc(-c3cc(-c4ccon4)n(Cc4ccccc4F)n3)nnc2NC1O
InChIInChI=1S/C20H18FN7O2/c1-20(2)16-18(23-19(20)29)25-24-17(22-16)14-9-15(13-7-8-30-27-13)28(26-14)10-11-5-3-4-6-12(11)21/h3-9,19,29H,10H2,1-2H3,(H,23,25)
InChIKeyYKSNICMHOYPAIF-UHFFFAOYSA-N
MW407.41 g/mol
LogP2.60
Rot. Bonds4

About 3-[1-[(2-fluorophenyl)methyl]-5-(1,2-oxazol-3-yl)pyrazol-3-yl]-5,5-dimethyl-6,7-dihydropyrrolo[3,2-e][1,2,4]triazin-6-ol

3-[1-[(2-fluorophenyl)methyl]-5-(1,2-oxazol-3-yl)pyrazol-3-yl]-5,5-dimethyl-6,7-dihydropyrrolo[3,2-e][1,2,4]triazin-6-ol (PubChem CID 134575060) has the molecular formula C20H18FN7O2 and a molecular weight of 407.41 g/mol. Its IUPAC name is 3-[1-[(2-fluorophenyl)methyl]-5-(1,2-oxazol-3-yl)pyrazol-3-yl]-5,5-dimethyl-6,7-dihydropyrrolo[3,2-e][1,2,4]triazin-6-ol.

Molecular Properties

Compound Name3-[1-[(2-fluorophenyl)methyl]-5-(1,2-oxazol-3-yl)pyrazol-3-yl]-5,5-dimethyl-6,7-dihydropyrrolo[3,2-e][1,2,4]triazin-6-ol
PubChem CID134575060
Molecular FormulaC20H18FN7O2
Molecular Weight407.41 g/mol
Exact Mass407.15
IUPAC Name3-[1-[(2-fluorophenyl)methyl]-5-(1,2-oxazol-3-yl)pyrazol-3-yl]-5,5-dimethyl-6,7-dihydropyrrolo[3,2-e][1,2,4]triazin-6-ol
SMILESCC1(C)c2nc(-c3cc(-c4ccon4)n(Cc4ccccc4F)n3)nnc2NC1O
InChIInChI=1S/C20H18FN7O2/c1-20(2)16-18(23-19(20)29)25-24-17(22-16)14-9-15(13-7-8-30-27-13)28(26-14)10-11-5-3-4-6-12(11)21/h3-9,19,29H,10H2,1-2H3,(H,23,25)
InChIKeyYKSNICMHOYPAIF-UHFFFAOYSA-N
XLogP2.60
TPSA114.78 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.41
LogP ≤ 52.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze 3-[1-[(2-fluorophenyl)methyl]-5-(1,2-oxazol-3-yl)pyrazol-3-yl]-5,5-dimethyl-6,7-dihydropyrrolo[3,2-e][1,2,4]triazin-6-ol with MolForge

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Related Compounds

ethane;3-[1-[(2-fluorophenyl)methyl]-5-(1,2-oxazol-3-yl)pyrazol-3-yl]-5,5-dimethyl-7H-pyrrolo[3,2-e][1,2,4]triazin-6-one
CID 145046823
4-bromo-2-[1-[(2-fluorophenyl)methyl]-5-(1,2-oxazol-3-yl)pyrazol-3-yl]-5,5-dimethyl-7H-pyrrolo[2,3-d]pyrimidin-6-one
CID 134562375
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1-[5-fluoro-2-[1-[(2-fluorophenyl)methyl]-5-(1,2-oxazol-3-yl)pyrazol-3-yl]pyrimidin-4-yl]-3-hydroxypyrrolidin-2-one
CID 86267521
5-fluoro-2-[1-[(2-fluorophenyl)methyl]-5-(1,2-oxazol-3-yl)pyrazol-3-yl]-N-(4-methyloxan-4-yl)pyrimidin-4-amine
CID 90446389
1-[5-fluoro-2-[1-[(2-fluorophenyl)methyl]-5-(1,2-oxazol-3-yl)pyrazol-3-yl]pyrimidin-4-yl]piperidine-3,4-diol
CID 123364104
(4S)-2-[1-[(2-fluorophenyl)methyl]-5-(1,2-oxazol-3-yl)pyrazol-3-yl]-5-(2-hydroxypropan-2-yl)-3-methyl-4H-pyrimidin-4-ol
CID 126491226
N-[2-[1-[(2-fluorophenyl)methyl]-5-(1,2-oxazol-3-yl)pyrazol-3-yl]pyrimidin-4-yl]-2-hydroxypropanamide
CID 123568614
3-[3-[5-fluoro-4-(4-methylpiperidin-1-yl)pyrimidin-2-yl]-1-[(2-fluorophenyl)methyl]pyrazol-5-yl]-1,2-oxazole
CID 123325967
ethyl 4-bromo-2-[1-[(2-fluorophenyl)methyl]-5-(1,2-oxazol-3-yl)pyrazol-3-yl]-5-methyl-6-oxo-7H-pyrrolo[2,3-d]pyrimidine-5-carboxylate
CID 118233407
1-[5-fluoro-2-[1-[(2-fluorophenyl)methyl]-5-(1,2-oxazol-3-yl)pyrazol-3-yl]pyrimidin-4-yl]-5,5-dimethylpiperidine-2-carboxylic acid
CID 90446260
butane;2-[[5-fluoro-2-[1-[(2-fluorophenyl)methyl]-5-(1,2-oxazol-3-yl)pyrazol-3-yl]pyrimidin-4-yl]amino]ethanol
CID 145046999

Frequently Asked Questions

What is the IUPAC name of 3-[1-[(2-fluorophenyl)methyl]-5-(1,2-oxazol-3-yl)pyrazol-3-yl]-5,5-dimethyl-6,7-dihydropyrrolo[3,2-e][1,2,4]triazin-6-ol?
The IUPAC name of 3-[1-[(2-fluorophenyl)methyl]-5-(1,2-oxazol-3-yl)pyrazol-3-yl]-5,5-dimethyl-6,7-dihydropyrrolo[3,2-e][1,2,4]triazin-6-ol (CID 134575060) is 3-[1-[(2-fluorophenyl)methyl]-5-(1,2-oxazol-3-yl)pyrazol-3-yl]-5,5-dimethyl-6,7-dihydropyrrolo[3,2-e][1,2,4]triazin-6-ol.
What is the SMILES notation for 3-[1-[(2-fluorophenyl)methyl]-5-(1,2-oxazol-3-yl)pyrazol-3-yl]-5,5-dimethyl-6,7-dihydropyrrolo[3,2-e][1,2,4]triazin-6-ol?
The canonical SMILES for 3-[1-[(2-fluorophenyl)methyl]-5-(1,2-oxazol-3-yl)pyrazol-3-yl]-5,5-dimethyl-6,7-dihydropyrrolo[3,2-e][1,2,4]triazin-6-ol is CC1(C)c2nc(-c3cc(-c4ccon4)n(Cc4ccccc4F)n3)nnc2NC1O.
What is the InChIKey of 3-[1-[(2-fluorophenyl)methyl]-5-(1,2-oxazol-3-yl)pyrazol-3-yl]-5,5-dimethyl-6,7-dihydropyrrolo[3,2-e][1,2,4]triazin-6-ol?
The InChIKey is YKSNICMHOYPAIF-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18FN7O2/c1-20(2)16-18(23-19(20)29)25-24-17(22-16)14-9-15(13-7-8-30-27-13)28(26-14)10-11-5-3-4-6-12(11)21/h3-9,19,29H,10H2,1-2H3,(H,23,25).
What are the key properties of 3-[1-[(2-fluorophenyl)methyl]-5-(1,2-oxazol-3-yl)pyrazol-3-yl]-5,5-dimethyl-6,7-dihydropyrrolo[3,2-e][1,2,4]triazin-6-ol?
3-[1-[(2-fluorophenyl)methyl]-5-(1,2-oxazol-3-yl)pyrazol-3-yl]-5,5-dimethyl-6,7-dihydropyrrolo[3,2-e][1,2,4]triazin-6-ol has a molecular weight of 407.41 g/mol, XLogP of 2.60, 4 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-[(2-fluorophenyl)methyl]-5-(1,2-oxazol-3-yl)pyrazol-3-yl]-5,5-dimethyl-6,7-dihydropyrrolo[3,2-e][1,2,4]triazin-6-ol is sourced from PubChem (CID 134575060), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).