methyl 4-[(2-tert-butyl-4-oxopyrazolo[1,5-a]pyrazin-5-yl)methyl]benzoate

C19H21N3O3 — CID 138048297

IUPACmethyl 4-[(2-tert-butyl-4-oxopyrazolo[1,5-a]pyrazin-5-yl)methyl]benzoate
SMILESCOC(=O)c1ccc(Cn2ccn3nc(C(C)(C)C)cc3c2=O)cc1
InChIInChI=1S/C19H21N3O3/c1-19(2,3)16-11-15-17(23)21(9-10-22(15)20-16)12-13-5-7-14(8-6-13)18(24)25-4/h5-11H,12H2,1-4H3
InChIKeyAGAYSUYSANRQES-UHFFFAOYSA-N
MW339.40 g/mol
LogP2.63
Rot. Bonds3

About methyl 4-[(2-tert-butyl-4-oxopyrazolo[1,5-a]pyrazin-5-yl)methyl]benzoate

methyl 4-[(2-tert-butyl-4-oxopyrazolo[1,5-a]pyrazin-5-yl)methyl]benzoate (PubChem CID 138048297) has the molecular formula C19H21N3O3 and a molecular weight of 339.40 g/mol. Its IUPAC name is methyl 4-[(2-tert-butyl-4-oxopyrazolo[1,5-a]pyrazin-5-yl)methyl]benzoate.

Molecular Properties

Compound Namemethyl 4-[(2-tert-butyl-4-oxopyrazolo[1,5-a]pyrazin-5-yl)methyl]benzoate
PubChem CID138048297
Molecular FormulaC19H21N3O3
Molecular Weight339.40 g/mol
Exact Mass339.16
IUPAC Namemethyl 4-[(2-tert-butyl-4-oxopyrazolo[1,5-a]pyrazin-5-yl)methyl]benzoate
SMILESCOC(=O)c1ccc(Cn2ccn3nc(C(C)(C)C)cc3c2=O)cc1
InChIInChI=1S/C19H21N3O3/c1-19(2,3)16-11-15-17(23)21(9-10-22(15)20-16)12-13-5-7-14(8-6-13)18(24)25-4/h5-11H,12H2,1-4H3
InChIKeyAGAYSUYSANRQES-UHFFFAOYSA-N
XLogP2.63
TPSA65.60 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.40
LogP ≤ 52.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

methyl 4-[[3-tert-butyl-5-(2-phenylethyl)pyrazol-1-yl]methyl]benzoate
CID 23157206
methyl 4-[(4-methyl-6-oxopyrimidin-1-yl)methyl]benzoate
CID 61224361
methyl 4-[(2-oxo-1-pyridinyl)methyl]benzoate
CID 28833817
5-[(4-bromophenyl)methyl]-2-methylpyrazolo[1,5-a]pyrazin-4-one
CID 113446776
methyl 4-(1,2,4-triazol-4-ylmethyl)benzoate
CID 56737284
methyl 4-[[2-(trichloromethyl)imidazol-1-yl]methyl]benzoate
CID 82561237
methyl 4-[[3-[(R)-methylsulfinyl]-1,2,4-triazol-4-yl]methyl]benzoate
CID 96525701
methyl 4-[[2-(ethylaminomethyl)imidazol-1-yl]methyl]benzoate
CID 62223550
4-[(4-oxopyrazolo[1,5-a]pyrazin-5-yl)methyl]benzohydrazide
CID 104735538
5-[(6-chloro-3-pyridinyl)methyl]-2-methylpyrazolo[1,5-a]pyrazin-4-one
CID 104734892
methyl 4-[(4,5-dimethyl-3,6-dioxo-1H-pyridazin-2-yl)methyl]benzoate
CID 63271259
methyl 4-[[2-oxo-5-(trifluoromethyl)-1-pyridinyl]methyl]benzoate
CID 1486027

Frequently Asked Questions

What is the IUPAC name of methyl 4-[(2-tert-butyl-4-oxopyrazolo[1,5-a]pyrazin-5-yl)methyl]benzoate?
The IUPAC name of methyl 4-[(2-tert-butyl-4-oxopyrazolo[1,5-a]pyrazin-5-yl)methyl]benzoate (CID 138048297) is methyl 4-[(2-tert-butyl-4-oxopyrazolo[1,5-a]pyrazin-5-yl)methyl]benzoate.
What is the SMILES notation for methyl 4-[(2-tert-butyl-4-oxopyrazolo[1,5-a]pyrazin-5-yl)methyl]benzoate?
The canonical SMILES for methyl 4-[(2-tert-butyl-4-oxopyrazolo[1,5-a]pyrazin-5-yl)methyl]benzoate is COC(=O)c1ccc(Cn2ccn3nc(C(C)(C)C)cc3c2=O)cc1.
What is the InChIKey of methyl 4-[(2-tert-butyl-4-oxopyrazolo[1,5-a]pyrazin-5-yl)methyl]benzoate?
The InChIKey is AGAYSUYSANRQES-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21N3O3/c1-19(2,3)16-11-15-17(23)21(9-10-22(15)20-16)12-13-5-7-14(8-6-13)18(24)25-4/h5-11H,12H2,1-4H3.
What are the key properties of methyl 4-[(2-tert-butyl-4-oxopyrazolo[1,5-a]pyrazin-5-yl)methyl]benzoate?
methyl 4-[(2-tert-butyl-4-oxopyrazolo[1,5-a]pyrazin-5-yl)methyl]benzoate has a molecular weight of 339.40 g/mol, XLogP of 2.63, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[(2-tert-butyl-4-oxopyrazolo[1,5-a]pyrazin-5-yl)methyl]benzoate is sourced from PubChem (CID 138048297), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).