methyl 5-[3-(1,3-benzodioxol-5-ylmethylamino)-3-oxopropyl]-3-oxo-2H-pyrazolo[4,3-c]pyridine-7-carboxylate

C19H18N4O6 — CID 121239680

IUPACmethyl 5-[3-(1,3-benzodioxol-5-ylmethylamino)-3-oxopropyl]-3-oxo-2H-pyrazolo[4,3-c]pyridine-7-carboxylate
SMILESCOC(=O)c1cn(CCC(=O)NCc2ccc3c(c2)OCO3)cc2c(=O)[nH]nc1-2
InChIInChI=1S/C19H18N4O6/c1-27-19(26)13-9-23(8-12-17(13)21-22-18(12)25)5-4-16(24)20-7-11-2-3-14-15(6-11)29-10-28-14/h2-3,6,8-9H,4-5,7,10H2,1H3,(H,20,24)(H,22,25)
InChIKeyMFNCIDIUHCLDFU-UHFFFAOYSA-N
MW398.38 g/mol
LogP0.90
Rot. Bonds6

About methyl 5-[3-(1,3-benzodioxol-5-ylmethylamino)-3-oxopropyl]-3-oxo-2H-pyrazolo[4,3-c]pyridine-7-carboxylate

methyl 5-[3-(1,3-benzodioxol-5-ylmethylamino)-3-oxopropyl]-3-oxo-2H-pyrazolo[4,3-c]pyridine-7-carboxylate (PubChem CID 121239680) has the molecular formula C19H18N4O6 and a molecular weight of 398.38 g/mol. Its IUPAC name is methyl 5-[3-(1,3-benzodioxol-5-ylmethylamino)-3-oxopropyl]-3-oxo-2H-pyrazolo[4,3-c]pyridine-7-carboxylate.

Molecular Properties

Compound Namemethyl 5-[3-(1,3-benzodioxol-5-ylmethylamino)-3-oxopropyl]-3-oxo-2H-pyrazolo[4,3-c]pyridine-7-carboxylate
PubChem CID121239680
Molecular FormulaC19H18N4O6
Molecular Weight398.38 g/mol
Exact Mass398.12
IUPAC Namemethyl 5-[3-(1,3-benzodioxol-5-ylmethylamino)-3-oxopropyl]-3-oxo-2H-pyrazolo[4,3-c]pyridine-7-carboxylate
SMILESCOC(=O)c1cn(CCC(=O)NCc2ccc3c(c2)OCO3)cc2c(=O)[nH]nc1-2
InChIInChI=1S/C19H18N4O6/c1-27-19(26)13-9-23(8-12-17(13)21-22-18(12)25)5-4-16(24)20-7-11-2-3-14-15(6-11)29-10-28-14/h2-3,6,8-9H,4-5,7,10H2,1H3,(H,20,24)(H,22,25)
InChIKeyMFNCIDIUHCLDFU-UHFFFAOYSA-N
XLogP0.90
TPSA124.54 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.38
LogP ≤ 50.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze methyl 5-[3-(1,3-benzodioxol-5-ylmethylamino)-3-oxopropyl]-3-oxo-2H-pyrazolo[4,3-c]pyridine-7-carboxylate with MolForge

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Related Compounds

N-(1,3-benzodioxol-5-ylmethyl)-3-pyrrol-1-ylpropanamide
CID 3238528
N-(1,3-benzodioxol-5-ylmethyl)-3-(2,5-dioxopyrrolidin-1-yl)propanamide
CID 9036242
N-(1,3-benzodioxol-5-ylmethyl)-4-hydroxybutanamide
CID 2810954
methyl 4-[[3-(1,3-benzodioxol-5-ylmethylamino)-3-oxopropyl]amino]benzoate
CID 109022673
methyl 5-[[(2S)-2,3-dihydro-1-benzofuran-2-yl]methyl]-3-oxo-2H-pyrazolo[4,3-c]pyridine-7-carboxylate
CID 124876542
N-(1,3-benzodioxol-5-ylmethyl)-3-(2,4-dioxo-1,3-diazaspiro[4.5]decan-3-yl)propanamide
CID 9452818
methyl 5-[2-(6-fluoroindol-1-yl)ethyl]-3-oxo-2H-pyrazolo[4,3-c]pyridine-7-carboxylate
CID 121239484
[2-(1,3-benzodioxol-5-ylmethylamino)-2-oxoethyl] 1,3-diphenylpyrazole-4-carboxylate
CID 2365021
N-(1,3-benzodioxol-5-ylmethyl)-3-(2-oxo-1,3-thiazolidin-3-yl)propanamide
CID 18108119
N-(1,3-benzodioxol-5-ylmethyl)-3-(2-ethylimidazol-1-yl)propanamide
CID 131937873
N-(1,3-benzodioxol-5-ylmethyl)-3-(4-bromo-3,5-dimethylpyrazol-1-yl)propanamide
CID 35322727
N-(1,3-benzodioxol-5-ylmethyl)-3-(4-pyrimidin-2-ylpiperazin-1-yl)propanamide
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Frequently Asked Questions

What is the IUPAC name of methyl 5-[3-(1,3-benzodioxol-5-ylmethylamino)-3-oxopropyl]-3-oxo-2H-pyrazolo[4,3-c]pyridine-7-carboxylate?
The IUPAC name of methyl 5-[3-(1,3-benzodioxol-5-ylmethylamino)-3-oxopropyl]-3-oxo-2H-pyrazolo[4,3-c]pyridine-7-carboxylate (CID 121239680) is methyl 5-[3-(1,3-benzodioxol-5-ylmethylamino)-3-oxopropyl]-3-oxo-2H-pyrazolo[4,3-c]pyridine-7-carboxylate.
What is the SMILES notation for methyl 5-[3-(1,3-benzodioxol-5-ylmethylamino)-3-oxopropyl]-3-oxo-2H-pyrazolo[4,3-c]pyridine-7-carboxylate?
The canonical SMILES for methyl 5-[3-(1,3-benzodioxol-5-ylmethylamino)-3-oxopropyl]-3-oxo-2H-pyrazolo[4,3-c]pyridine-7-carboxylate is COC(=O)c1cn(CCC(=O)NCc2ccc3c(c2)OCO3)cc2c(=O)[nH]nc1-2.
What is the InChIKey of methyl 5-[3-(1,3-benzodioxol-5-ylmethylamino)-3-oxopropyl]-3-oxo-2H-pyrazolo[4,3-c]pyridine-7-carboxylate?
The InChIKey is MFNCIDIUHCLDFU-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18N4O6/c1-27-19(26)13-9-23(8-12-17(13)21-22-18(12)25)5-4-16(24)20-7-11-2-3-14-15(6-11)29-10-28-14/h2-3,6,8-9H,4-5,7,10H2,1H3,(H,20,24)(H,22,25).
What are the key properties of methyl 5-[3-(1,3-benzodioxol-5-ylmethylamino)-3-oxopropyl]-3-oxo-2H-pyrazolo[4,3-c]pyridine-7-carboxylate?
methyl 5-[3-(1,3-benzodioxol-5-ylmethylamino)-3-oxopropyl]-3-oxo-2H-pyrazolo[4,3-c]pyridine-7-carboxylate has a molecular weight of 398.38 g/mol, XLogP of 0.90, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-[3-(1,3-benzodioxol-5-ylmethylamino)-3-oxopropyl]-3-oxo-2H-pyrazolo[4,3-c]pyridine-7-carboxylate is sourced from PubChem (CID 121239680), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).