(2-hydroxy-5-methylphenyl)-[3-methyl-1-(3-nitrophenyl)pyrazolo[5,4-b]pyridin-5-yl]methanone

C21H16N4O4 — CID 139223051

IUPAC(2-hydroxy-5-methylphenyl)-[3-methyl-1-(3-nitrophenyl)pyrazolo[5,4-b]pyridin-5-yl]methanone
SMILESCc1ccc(O)c(C(=O)c2cnc3c(c2)c(C)nn3-c2cccc([N+](=O)[O-])c2)c1
InChIInChI=1S/C21H16N4O4/c1-12-6-7-19(26)18(8-12)20(27)14-9-17-13(2)23-24(21(17)22-11-14)15-4-3-5-16(10-15)25(28)29/h3-11,26H,1-2H3
InChIKeyMMOAEXVZTBTIDG-UHFFFAOYSA-N
MW388.38 g/mol
LogP3.88
Rot. Bonds4

About (2-hydroxy-5-methylphenyl)-[3-methyl-1-(3-nitrophenyl)pyrazolo[5,4-b]pyridin-5-yl]methanone

(2-hydroxy-5-methylphenyl)-[3-methyl-1-(3-nitrophenyl)pyrazolo[5,4-b]pyridin-5-yl]methanone (PubChem CID 139223051) has the molecular formula C21H16N4O4 and a molecular weight of 388.38 g/mol. Its IUPAC name is (2-hydroxy-5-methylphenyl)-[3-methyl-1-(3-nitrophenyl)pyrazolo[5,4-b]pyridin-5-yl]methanone.

Molecular Properties

Compound Name(2-hydroxy-5-methylphenyl)-[3-methyl-1-(3-nitrophenyl)pyrazolo[5,4-b]pyridin-5-yl]methanone
PubChem CID139223051
Molecular FormulaC21H16N4O4
Molecular Weight388.38 g/mol
Exact Mass388.12
IUPAC Name(2-hydroxy-5-methylphenyl)-[3-methyl-1-(3-nitrophenyl)pyrazolo[5,4-b]pyridin-5-yl]methanone
SMILESCc1ccc(O)c(C(=O)c2cnc3c(c2)c(C)nn3-c2cccc([N+](=O)[O-])c2)c1
InChIInChI=1S/C21H16N4O4/c1-12-6-7-19(26)18(8-12)20(27)14-9-17-13(2)23-24(21(17)22-11-14)15-4-3-5-16(10-15)25(28)29/h3-11,26H,1-2H3
InChIKeyMMOAEXVZTBTIDG-UHFFFAOYSA-N
XLogP3.88
TPSA111.15 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.38
LogP ≤ 53.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

(2-hydroxyphenyl)-[3-methyl-1-(3-nitrophenyl)pyrazolo[5,4-b]pyridin-5-yl]methanone
CID 139223049
(2-hydroxy-5-methylphenyl)-(3-methyl-1-phenylpyrazolo[5,4-b]pyridin-5-yl)methanone
CID 901814
(2-hydroxyphenyl)-[3-methyl-1-(3-methylphenyl)pyrazolo[5,4-b]pyridin-5-yl]methanone
CID 4798152
(5-chloro-2-hydroxyphenyl)-[3-methyl-1-(4-nitrophenyl)pyrazolo[5,4-b]pyridin-5-yl]methanone
CID 1211946
(2-hydroxy-5-methylphenyl)-(3-methyl-1-pyridin-2-ylpyrazolo[5,4-b]pyridin-5-yl)methanone
CID 7998007
(2-hydroxy-5-nitrophenyl)-[2-(3-methylphenyl)pyrazolo[1,5-a]pyrimidin-6-yl]methanone
CID 156767550
6-methyl-4-(3-nitrophenyl)pyrazolo[3,4-c][1,2,5]oxadiazole
CID 11086031
3-methyl-1-(4-methylphenyl)-N-methylsulfonylpyrazolo[5,4-b]pyridine-5-carboxamide
CID 146154538
4-methoxy-3-methyl-1-(3-nitrophenyl)pyrazolo[3,4-b]quinoline
CID 124925417
ethyl 3-(4-methylphenyl)-1-(3-nitrophenyl)pyrazolo[4,3-c]quinoline-8-carboxylate
CID 46251423
4-[3-methyl-1-(3-nitrophenyl)pyrazolo[5,4-b]pyridin-5-yl]-3-phenylsulfanyl-4a,8a-dihydrochromen-2-one
CID 139223060
1-[3-methyl-1-(3-nitrophenyl)pyrazol-4-yl]ethanone
CID 135042738

Frequently Asked Questions

What is the IUPAC name of (2-hydroxy-5-methylphenyl)-[3-methyl-1-(3-nitrophenyl)pyrazolo[5,4-b]pyridin-5-yl]methanone?
The IUPAC name of (2-hydroxy-5-methylphenyl)-[3-methyl-1-(3-nitrophenyl)pyrazolo[5,4-b]pyridin-5-yl]methanone (CID 139223051) is (2-hydroxy-5-methylphenyl)-[3-methyl-1-(3-nitrophenyl)pyrazolo[5,4-b]pyridin-5-yl]methanone.
What is the SMILES notation for (2-hydroxy-5-methylphenyl)-[3-methyl-1-(3-nitrophenyl)pyrazolo[5,4-b]pyridin-5-yl]methanone?
The canonical SMILES for (2-hydroxy-5-methylphenyl)-[3-methyl-1-(3-nitrophenyl)pyrazolo[5,4-b]pyridin-5-yl]methanone is Cc1ccc(O)c(C(=O)c2cnc3c(c2)c(C)nn3-c2cccc([N+](=O)[O-])c2)c1.
What is the InChIKey of (2-hydroxy-5-methylphenyl)-[3-methyl-1-(3-nitrophenyl)pyrazolo[5,4-b]pyridin-5-yl]methanone?
The InChIKey is MMOAEXVZTBTIDG-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H16N4O4/c1-12-6-7-19(26)18(8-12)20(27)14-9-17-13(2)23-24(21(17)22-11-14)15-4-3-5-16(10-15)25(28)29/h3-11,26H,1-2H3.
What are the key properties of (2-hydroxy-5-methylphenyl)-[3-methyl-1-(3-nitrophenyl)pyrazolo[5,4-b]pyridin-5-yl]methanone?
(2-hydroxy-5-methylphenyl)-[3-methyl-1-(3-nitrophenyl)pyrazolo[5,4-b]pyridin-5-yl]methanone has a molecular weight of 388.38 g/mol, XLogP of 3.88, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2-hydroxy-5-methylphenyl)-[3-methyl-1-(3-nitrophenyl)pyrazolo[5,4-b]pyridin-5-yl]methanone is sourced from PubChem (CID 139223051), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).