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

C24H28FN7O2 — CID 145046823

IUPACethane;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
SMILESCC.CC.CC1(C)C(=O)Nc2nnc(-c3cc(-c4ccon4)n(Cc4ccccc4F)n3)nc21
InChIInChI=1S/C20H16FN7O2.2C2H6/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;2*1-2/h3-9H,10H2,1-2H3,(H,23,25,29);2*1-2H3
InChIKeyKSOBBPSBFPQQDS-UHFFFAOYSA-N
MW465.53 g/mol
LogP4.86
Rot. Bonds4

About 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

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 (PubChem CID 145046823) has the molecular formula C24H28FN7O2 and a molecular weight of 465.53 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Nameethane;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
PubChem CID145046823
Molecular FormulaC24H28FN7O2
Molecular Weight465.53 g/mol
Exact Mass465.23
IUPAC Nameethane;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
SMILESCC.CC.CC1(C)C(=O)Nc2nnc(-c3cc(-c4ccon4)n(Cc4ccccc4F)n3)nc21
InChIInChI=1S/C20H16FN7O2.2C2H6/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;2*1-2/h3-9H,10H2,1-2H3,(H,23,25,29);2*1-2H3
InChIKeyKSOBBPSBFPQQDS-UHFFFAOYSA-N
XLogP4.86
TPSA111.62 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500465.53
LogP ≤ 54.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze 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 with MolForge

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Related Compounds

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
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
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-[(2-fluorophenyl)methyl]-5-(1,2-oxazol-3-yl)pyrazol-3-yl]methanamine
CID 123260566
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
2-[[5-fluoro-2-[1-[(2-fluorophenyl)methyl]-5-(1,2-oxazol-3-yl)pyrazol-3-yl]pyrimidin-4-yl]amino]acetic acid;2-methylpropane
CID 144707756
2,2,2-trifluoro-N-[2-[1-[(2-fluorophenyl)methyl]-5-(1,2-oxazol-3-yl)pyrazol-3-yl]pyrimidin-4-yl]acetamide
CID 90446268
6-chloro-5-fluoro-2-[1-[(2-fluorophenyl)methyl]-5-(1,2-oxazol-3-yl)pyrazol-3-yl]-N-(2,2,2-trifluoroethyl)pyrimidin-4-amine
CID 145438840
2-[[5-fluoro-2-[1-[(2-fluorophenyl)methyl]-5-(1,2-oxazol-3-yl)pyrazol-3-yl]pyrimidin-4-yl]-methylamino]acetic acid
CID 90446123
(Z)-3-carbamoyl-4-[[5-fluoro-2-[1-[(2-fluorophenyl)methyl]-5-(1,2-oxazol-3-yl)pyrazol-3-yl]pyrimidin-4-yl]amino]but-3-enoic acid
CID 145047041
2-[[5-fluoro-2-[1-[(2-fluorophenyl)methyl]-5-(1,2-oxazol-3-yl)pyrazol-3-yl]pyrimidin-4-yl]amino]acetic acid;toluene
CID 144707685
3-[1-[(2-fluorophenyl)methyl]-3-(5-fluoro-4-pyrazol-1-ylpyrimidin-2-yl)pyrazol-5-yl]-1,2-oxazole
CID 90446402

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CC.CC.CC1(C)C(=O)Nc2nnc(-c3cc(-c4ccon4)n(Cc4ccccc4F)n3)nc21.
What is the InChIKey of 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?
The InChIKey is KSOBBPSBFPQQDS-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16FN7O2.2C2H6/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;2*1-2/h3-9H,10H2,1-2H3,(H,23,25,29);2*1-2H3.
What are the key properties of 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?
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 has a molecular weight of 465.53 g/mol, XLogP of 4.86, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 145046823), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).