[1-(2,4-dichlorophenyl)-2-methoxy-2-oxoethyl] 2H-pyrazolo[3,4-b]pyridine-3-carboxylate

C16H11Cl2N3O4 — CID 167876177

IUPAC[1-(2,4-dichlorophenyl)-2-methoxy-2-oxoethyl] 2H-pyrazolo[3,4-b]pyridine-3-carboxylate
SMILESCOC(=O)C(OC(=O)c1[nH]nc2ncccc12)c1ccc(Cl)cc1Cl
InChIInChI=1S/C16H11Cl2N3O4/c1-24-16(23)13(9-5-4-8(17)7-11(9)18)25-15(22)12-10-3-2-6-19-14(10)21-20-12/h2-7,13H,1H3,(H,19,20,21)
InChIKeyJKSPAKDGWVGVLQ-UHFFFAOYSA-N
MW380.19 g/mol
LogP3.34
Rot. Bonds4

About [1-(2,4-dichlorophenyl)-2-methoxy-2-oxoethyl] 2H-pyrazolo[3,4-b]pyridine-3-carboxylate

[1-(2,4-dichlorophenyl)-2-methoxy-2-oxoethyl] 2H-pyrazolo[3,4-b]pyridine-3-carboxylate (PubChem CID 167876177) has the molecular formula C16H11Cl2N3O4 and a molecular weight of 380.19 g/mol. Its IUPAC name is [1-(2,4-dichlorophenyl)-2-methoxy-2-oxoethyl] 2H-pyrazolo[3,4-b]pyridine-3-carboxylate.

Molecular Properties

Compound Name[1-(2,4-dichlorophenyl)-2-methoxy-2-oxoethyl] 2H-pyrazolo[3,4-b]pyridine-3-carboxylate
PubChem CID167876177
Molecular FormulaC16H11Cl2N3O4
Molecular Weight380.19 g/mol
Exact Mass379.01
IUPAC Name[1-(2,4-dichlorophenyl)-2-methoxy-2-oxoethyl] 2H-pyrazolo[3,4-b]pyridine-3-carboxylate
SMILESCOC(=O)C(OC(=O)c1[nH]nc2ncccc12)c1ccc(Cl)cc1Cl
InChIInChI=1S/C16H11Cl2N3O4/c1-24-16(23)13(9-5-4-8(17)7-11(9)18)25-15(22)12-10-3-2-6-19-14(10)21-20-12/h2-7,13H,1H3,(H,19,20,21)
InChIKeyJKSPAKDGWVGVLQ-UHFFFAOYSA-N
XLogP3.34
TPSA94.17 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.19
LogP ≤ 53.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

[1-(2,4-dichlorophenyl)-2-methoxy-2-oxoethyl] 1H-pyrrolo[3,2-b]pyridine-6-carboxylate
CID 167978222
methyl 2,3-dihydroxy-3-(2H-pyrazolo[3,4-b]pyridin-3-yl)propanoate
CID 171864239
[1-(2,4-dichlorophenyl)-2-methoxy-2-oxoethyl] 1-methyl-2-oxo-3H-benzimidazole-4-carboxylate
CID 167969589
1-(2H-pyrazolo[3,4-b]pyridin-3-yl)propan-1-one
CID 134369259
2-(methylamino)-1-(2H-pyrazolo[3,4-b]pyridin-3-yl)ethanone
CID 84662548
[2-[[(1R)-1-(2,4-dichlorophenyl)ethyl]amino]-2-oxoethyl] 2-chloropyridine-3-carboxylate
CID 2515658
[2-[1-(2,4-dichlorophenyl)ethylamino]-2-oxoethyl] 2-methylsulfanylpyridine-3-carboxylate
CID 42978722
N-[1-(2,4-dichlorophenyl)ethyl]-2-phenyl-1,8-naphthyridine-4-carboxamide
CID 140502926
1-(3-chlorophenyl)-3-(2H-pyrazolo[3,4-b]pyridin-3-yl)urea
CID 110874440
2-chloro-N-(2H-pyrazolo[3,4-b]pyridin-3-yl)benzamide
CID 110472978
2-(2,4-dichlorophenyl)-2-methoxy-1-(2-methyl-3-pyridinyl)ethanol
CID 54028820
[(2S)-1-[[(1S)-1-(2,4-dichlorophenyl)ethyl]amino]-1-oxopropan-2-yl] 1H-indazole-3-carboxylate
CID 2664597

Frequently Asked Questions

What is the IUPAC name of [1-(2,4-dichlorophenyl)-2-methoxy-2-oxoethyl] 2H-pyrazolo[3,4-b]pyridine-3-carboxylate?
The IUPAC name of [1-(2,4-dichlorophenyl)-2-methoxy-2-oxoethyl] 2H-pyrazolo[3,4-b]pyridine-3-carboxylate (CID 167876177) is [1-(2,4-dichlorophenyl)-2-methoxy-2-oxoethyl] 2H-pyrazolo[3,4-b]pyridine-3-carboxylate.
What is the SMILES notation for [1-(2,4-dichlorophenyl)-2-methoxy-2-oxoethyl] 2H-pyrazolo[3,4-b]pyridine-3-carboxylate?
The canonical SMILES for [1-(2,4-dichlorophenyl)-2-methoxy-2-oxoethyl] 2H-pyrazolo[3,4-b]pyridine-3-carboxylate is COC(=O)C(OC(=O)c1[nH]nc2ncccc12)c1ccc(Cl)cc1Cl.
What is the InChIKey of [1-(2,4-dichlorophenyl)-2-methoxy-2-oxoethyl] 2H-pyrazolo[3,4-b]pyridine-3-carboxylate?
The InChIKey is JKSPAKDGWVGVLQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H11Cl2N3O4/c1-24-16(23)13(9-5-4-8(17)7-11(9)18)25-15(22)12-10-3-2-6-19-14(10)21-20-12/h2-7,13H,1H3,(H,19,20,21).
What are the key properties of [1-(2,4-dichlorophenyl)-2-methoxy-2-oxoethyl] 2H-pyrazolo[3,4-b]pyridine-3-carboxylate?
[1-(2,4-dichlorophenyl)-2-methoxy-2-oxoethyl] 2H-pyrazolo[3,4-b]pyridine-3-carboxylate has a molecular weight of 380.19 g/mol, XLogP of 3.34, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(2,4-dichlorophenyl)-2-methoxy-2-oxoethyl] 2H-pyrazolo[3,4-b]pyridine-3-carboxylate is sourced from PubChem (CID 167876177), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).