tert-butyl 2-[3-acetyl-5-(2-methyl-1-oxidopyrimidin-1-ium-5-yl)pyrazolo[3,4-c]pyridin-1-yl]acetate

C19H21N5O4 — CID 142420428

IUPACtert-butyl 2-[3-acetyl-5-(2-methyl-1-oxidopyrimidin-1-ium-5-yl)pyrazolo[3,4-c]pyridin-1-yl]acetate
SMILESCC(=O)c1nn(CC(=O)OC(C)(C)C)c2cnc(-c3cnc(C)[n+]([O-])c3)cc12
InChIInChI=1S/C19H21N5O4/c1-11(25)18-14-6-15(13-7-20-12(2)24(27)9-13)21-8-16(14)23(22-18)10-17(26)28-19(3,4)5/h6-9H,10H2,1-5H3
InChIKeyFPVACHBLPISJNT-UHFFFAOYSA-N
MW383.41 g/mol
LogP1.98
Rot. Bonds4

About tert-butyl 2-[3-acetyl-5-(2-methyl-1-oxidopyrimidin-1-ium-5-yl)pyrazolo[3,4-c]pyridin-1-yl]acetate

tert-butyl 2-[3-acetyl-5-(2-methyl-1-oxidopyrimidin-1-ium-5-yl)pyrazolo[3,4-c]pyridin-1-yl]acetate (PubChem CID 142420428) has the molecular formula C19H21N5O4 and a molecular weight of 383.41 g/mol. Its IUPAC name is tert-butyl 2-[3-acetyl-5-(2-methyl-1-oxidopyrimidin-1-ium-5-yl)pyrazolo[3,4-c]pyridin-1-yl]acetate.

Molecular Properties

Compound Nametert-butyl 2-[3-acetyl-5-(2-methyl-1-oxidopyrimidin-1-ium-5-yl)pyrazolo[3,4-c]pyridin-1-yl]acetate
PubChem CID142420428
Molecular FormulaC19H21N5O4
Molecular Weight383.41 g/mol
Exact Mass383.16
IUPAC Nametert-butyl 2-[3-acetyl-5-(2-methyl-1-oxidopyrimidin-1-ium-5-yl)pyrazolo[3,4-c]pyridin-1-yl]acetate
SMILESCC(=O)c1nn(CC(=O)OC(C)(C)C)c2cnc(-c3cnc(C)[n+]([O-])c3)cc12
InChIInChI=1S/C19H21N5O4/c1-11(25)18-14-6-15(13-7-20-12(2)24(27)9-13)21-8-16(14)23(22-18)10-17(26)28-19(3,4)5/h6-9H,10H2,1-5H3
InChIKeyFPVACHBLPISJNT-UHFFFAOYSA-N
XLogP1.98
TPSA113.91 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.41
LogP ≤ 51.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'N_oxide', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Analyze tert-butyl 2-[3-acetyl-5-(2-methyl-1-oxidopyrimidin-1-ium-5-yl)pyrazolo[3,4-c]pyridin-1-yl]acetate with MolForge

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Related Compounds

tert-butyl 2-[3-acetyl-5-(2-methylpyrimidin-5-yl)pyrazolo[3,4-c]pyridin-1-yl]acetate
CID 135318480
2-[3-acetyl-5-(2-methyl-1-oxidopyrimidin-1-ium-5-yl)indazol-1-yl]acetic acid
CID 126642959
tert-butyl 2-[3-acetyl-5-[2-[(2-methylpropan-2-yl)oxy]pyrimidin-5-yl]indazol-1-yl]acetate
CID 126623181
tert-butyl 2-[3-acetyl-6-(dimethylcarbamoyl)-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetate
CID 126643359
2-[3-acetyl-7-methyl-5-(2-methyl-1-oxidopyrimidin-1-ium-5-yl)indazol-1-yl]acetic acid
CID 135319097
1-[1-(2,2-dimethylpropyl)-5-[2-(trifluoromethoxy)pyrimidin-5-yl]pyrazolo[3,4-c]pyridin-3-yl]ethanone
CID 156566542
2-[3-acetyl-5-[2-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]pyrimidin-5-yl]indazol-1-yl]acetic acid
CID 158799900
tert-butyl 2-[3-acetyl-7-(1-fluoroethyl)-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetate
CID 142420387
tert-butyl 2-[3-iodo-5-(2-methylpyrimidin-5-yl)thieno[3,2-c]pyrazol-1-yl]acetate
CID 126643408
tert-butyl 2-[3-acetyl-5-[(Z)-1-(methylideneamino)-3-methyliminoprop-1-en-2-yl]indazol-1-yl]acetate;ethane;methanol
CID 142496222
(1R,3S,5R)-2-[2-[3-acetyl-5-(2-methyl-1-oxidopyrimidin-1-ium-5-yl)indazol-1-yl]acetyl]-N-(6-bromo-3-methyl-2-pyridinyl)-5-methyl-2-azabicyclo[3.1.0]hexane-3-carboxamide
CID 162459708
tert-butyl 2-[3-acetyl-5-bromo-7-(prop-2-enoxymethyl)indazol-1-yl]acetate
CID 142420816

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[3-acetyl-5-(2-methyl-1-oxidopyrimidin-1-ium-5-yl)pyrazolo[3,4-c]pyridin-1-yl]acetate?
The IUPAC name of tert-butyl 2-[3-acetyl-5-(2-methyl-1-oxidopyrimidin-1-ium-5-yl)pyrazolo[3,4-c]pyridin-1-yl]acetate (CID 142420428) is tert-butyl 2-[3-acetyl-5-(2-methyl-1-oxidopyrimidin-1-ium-5-yl)pyrazolo[3,4-c]pyridin-1-yl]acetate.
What is the SMILES notation for tert-butyl 2-[3-acetyl-5-(2-methyl-1-oxidopyrimidin-1-ium-5-yl)pyrazolo[3,4-c]pyridin-1-yl]acetate?
The canonical SMILES for tert-butyl 2-[3-acetyl-5-(2-methyl-1-oxidopyrimidin-1-ium-5-yl)pyrazolo[3,4-c]pyridin-1-yl]acetate is CC(=O)c1nn(CC(=O)OC(C)(C)C)c2cnc(-c3cnc(C)[n+]([O-])c3)cc12.
What is the InChIKey of tert-butyl 2-[3-acetyl-5-(2-methyl-1-oxidopyrimidin-1-ium-5-yl)pyrazolo[3,4-c]pyridin-1-yl]acetate?
The InChIKey is FPVACHBLPISJNT-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21N5O4/c1-11(25)18-14-6-15(13-7-20-12(2)24(27)9-13)21-8-16(14)23(22-18)10-17(26)28-19(3,4)5/h6-9H,10H2,1-5H3.
What are the key properties of tert-butyl 2-[3-acetyl-5-(2-methyl-1-oxidopyrimidin-1-ium-5-yl)pyrazolo[3,4-c]pyridin-1-yl]acetate?
tert-butyl 2-[3-acetyl-5-(2-methyl-1-oxidopyrimidin-1-ium-5-yl)pyrazolo[3,4-c]pyridin-1-yl]acetate has a molecular weight of 383.41 g/mol, XLogP of 1.98, 4 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[3-acetyl-5-(2-methyl-1-oxidopyrimidin-1-ium-5-yl)pyrazolo[3,4-c]pyridin-1-yl]acetate is sourced from PubChem (CID 142420428), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).