methyl 5-(2-hydroxybenzoyl)-3-oxo-2-phenyl-1H-pyrazolo[3,4-b]pyridine-6-carboxylate

C21H15N3O5 — CID 50901707

IUPACmethyl 5-(2-hydroxybenzoyl)-3-oxo-2-phenyl-1H-pyrazolo[3,4-b]pyridine-6-carboxylate
SMILESCOC(=O)c1nc2[nH]n(-c3ccccc3)c(=O)c2cc1C(=O)c1ccccc1O
InChIInChI=1S/C21H15N3O5/c1-29-21(28)17-14(18(26)13-9-5-6-10-16(13)25)11-15-19(22-17)23-24(20(15)27)12-7-3-2-4-8-12/h2-11,25H,1H3,(H,22,23)
InChIKeySNDROMDFWDKMFD-UHFFFAOYSA-N
MW389.37 g/mol
LogP2.44
Rot. Bonds4

About methyl 5-(2-hydroxybenzoyl)-3-oxo-2-phenyl-1H-pyrazolo[3,4-b]pyridine-6-carboxylate

methyl 5-(2-hydroxybenzoyl)-3-oxo-2-phenyl-1H-pyrazolo[3,4-b]pyridine-6-carboxylate (PubChem CID 50901707) has the molecular formula C21H15N3O5 and a molecular weight of 389.37 g/mol. Its IUPAC name is methyl 5-(2-hydroxybenzoyl)-3-oxo-2-phenyl-1H-pyrazolo[3,4-b]pyridine-6-carboxylate.

Molecular Properties

Compound Namemethyl 5-(2-hydroxybenzoyl)-3-oxo-2-phenyl-1H-pyrazolo[3,4-b]pyridine-6-carboxylate
PubChem CID50901707
Molecular FormulaC21H15N3O5
Molecular Weight389.37 g/mol
Exact Mass389.10
IUPAC Namemethyl 5-(2-hydroxybenzoyl)-3-oxo-2-phenyl-1H-pyrazolo[3,4-b]pyridine-6-carboxylate
SMILESCOC(=O)c1nc2[nH]n(-c3ccccc3)c(=O)c2cc1C(=O)c1ccccc1O
InChIInChI=1S/C21H15N3O5/c1-29-21(28)17-14(18(26)13-9-5-6-10-16(13)25)11-15-19(22-17)23-24(20(15)27)12-7-3-2-4-8-12/h2-11,25H,1H3,(H,22,23)
InChIKeySNDROMDFWDKMFD-UHFFFAOYSA-N
XLogP2.44
TPSA114.28 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.37
LogP ≤ 52.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het_65_B(7)', 'substructure': 'N/A'}

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Related Compounds

methyl 6-(2-hydroxybenzoyl)-1,3-dimethyl-2-sulfanylideneimidazo[4,5-b]pyridine-5-carboxylate
CID 50901709
methyl 3-ethyl-6-(2-hydroxybenzoyl)-1-methyl-2-sulfanylideneimidazo[4,5-b]pyridine-5-carboxylate
CID 50901736
methyl 3-(2-hydroxybenzoyl)-1-methyl-2-oxoquinoline-5-carboxylate
CID 54758169
lithium;hydride;methyl 2-hydroxybenzoate
CID 173284844
tetramethyl pyridine-2,3,5,6-tetracarboxylate
CID 767414
dimethyl 1-phenylpyrazolo[3,4-b]pyridine-5,6-dicarboxylate
CID 10041105
(2-hydroxy-5-methoxyphenyl)-(2-hydroxyphenyl)methanone
CID 12761367
sodium;hydride;methyl 2-hydroxybenzoate
CID 173007756
methyl 4-(naphthalene-1-carbonyl)quinoline-2-carboxylate
CID 175123666
dimethyl 1-phenylpyrazole-3,4-dicarboxylate
CID 648745
methyl 2-hydroxybenzoate;urea
CID 174888687
methyl 3-[(5-tert-butyl-3-oxo-2-phenyl-1H-pyrazol-4-yl)methylideneamino]-4-hydroxybenzoate
CID 170524764

Frequently Asked Questions

What is the IUPAC name of methyl 5-(2-hydroxybenzoyl)-3-oxo-2-phenyl-1H-pyrazolo[3,4-b]pyridine-6-carboxylate?
The IUPAC name of methyl 5-(2-hydroxybenzoyl)-3-oxo-2-phenyl-1H-pyrazolo[3,4-b]pyridine-6-carboxylate (CID 50901707) is methyl 5-(2-hydroxybenzoyl)-3-oxo-2-phenyl-1H-pyrazolo[3,4-b]pyridine-6-carboxylate.
What is the SMILES notation for methyl 5-(2-hydroxybenzoyl)-3-oxo-2-phenyl-1H-pyrazolo[3,4-b]pyridine-6-carboxylate?
The canonical SMILES for methyl 5-(2-hydroxybenzoyl)-3-oxo-2-phenyl-1H-pyrazolo[3,4-b]pyridine-6-carboxylate is COC(=O)c1nc2[nH]n(-c3ccccc3)c(=O)c2cc1C(=O)c1ccccc1O.
What is the InChIKey of methyl 5-(2-hydroxybenzoyl)-3-oxo-2-phenyl-1H-pyrazolo[3,4-b]pyridine-6-carboxylate?
The InChIKey is SNDROMDFWDKMFD-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H15N3O5/c1-29-21(28)17-14(18(26)13-9-5-6-10-16(13)25)11-15-19(22-17)23-24(20(15)27)12-7-3-2-4-8-12/h2-11,25H,1H3,(H,22,23).
What are the key properties of methyl 5-(2-hydroxybenzoyl)-3-oxo-2-phenyl-1H-pyrazolo[3,4-b]pyridine-6-carboxylate?
methyl 5-(2-hydroxybenzoyl)-3-oxo-2-phenyl-1H-pyrazolo[3,4-b]pyridine-6-carboxylate has a molecular weight of 389.37 g/mol, XLogP of 2.44, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-(2-hydroxybenzoyl)-3-oxo-2-phenyl-1H-pyrazolo[3,4-b]pyridine-6-carboxylate is sourced from PubChem (CID 50901707), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).