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

C20H13ClN4O4 — CID 1211946

IUPAC(5-chloro-2-hydroxyphenyl)-[3-methyl-1-(4-nitrophenyl)pyrazolo[5,4-b]pyridin-5-yl]methanone
SMILESCc1nn(-c2ccc([N+](=O)[O-])cc2)c2ncc(C(=O)c3cc(Cl)ccc3O)cc12
InChIInChI=1S/C20H13ClN4O4/c1-11-16-8-12(19(27)17-9-13(21)2-7-18(17)26)10-22-20(16)24(23-11)14-3-5-15(6-4-14)25(28)29/h2-10,26H,1H3
InChIKeyWAOQHIBGEMWHAS-UHFFFAOYSA-N
MW408.80 g/mol
LogP4.23
Rot. Bonds4

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

(5-chloro-2-hydroxyphenyl)-[3-methyl-1-(4-nitrophenyl)pyrazolo[5,4-b]pyridin-5-yl]methanone (PubChem CID 1211946) has the molecular formula C20H13ClN4O4 and a molecular weight of 408.80 g/mol. Its IUPAC name is (5-chloro-2-hydroxyphenyl)-[3-methyl-1-(4-nitrophenyl)pyrazolo[5,4-b]pyridin-5-yl]methanone.

Molecular Properties

Compound Name(5-chloro-2-hydroxyphenyl)-[3-methyl-1-(4-nitrophenyl)pyrazolo[5,4-b]pyridin-5-yl]methanone
PubChem CID1211946
Molecular FormulaC20H13ClN4O4
Molecular Weight408.80 g/mol
Exact Mass408.06
IUPAC Name(5-chloro-2-hydroxyphenyl)-[3-methyl-1-(4-nitrophenyl)pyrazolo[5,4-b]pyridin-5-yl]methanone
SMILESCc1nn(-c2ccc([N+](=O)[O-])cc2)c2ncc(C(=O)c3cc(Cl)ccc3O)cc12
InChIInChI=1S/C20H13ClN4O4/c1-11-16-8-12(19(27)17-9-13(21)2-7-18(17)26)10-22-20(16)24(23-11)14-3-5-15(6-4-14)25(28)29/h2-10,26H,1H3
InChIKeyWAOQHIBGEMWHAS-UHFFFAOYSA-N
XLogP4.23
TPSA111.15 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.80
LogP ≤ 54.23
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-hydroxy-5-methylphenyl)-[3-methyl-1-(3-nitrophenyl)pyrazolo[5,4-b]pyridin-5-yl]methanone
CID 139223051
(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-hydroxy-5-methylphenyl)-(3-methyl-1-pyridin-2-ylpyrazolo[5,4-b]pyridin-5-yl)methanone
CID 7998007
6-chloro-3-methyl-1-(4-nitrophenyl)pyrazolo[4,3-c]pyridine
CID 174298070
5-chloro-2-hydroxy-N-methyl-N-(4-nitrophenyl)benzamide
CID 141401921
4-chloro-3-methyl-N-(4-nitrophenyl)-1-phenylpyrazolo[3,4-b]pyridine-5-carboxamide
CID 7626693
3-methyl-1-(4-methylphenyl)-N-methylsulfonylpyrazolo[5,4-b]pyridine-5-carboxamide
CID 146154538
(5-chloro-2-hydroxyphenyl)-(3,7,8,10-tetrazatricyclo[7.4.0.02,7]trideca-1,3,5,8,10,12-hexaen-5-yl)methanone
CID 17454717
(5-chloro-2-hydroxyphenyl)-[6-(4-methylphenyl)-3-pyridinyl]methanone
CID 153408167
[3,5-dimethyl-1-(4-nitrophenyl)pyrazol-4-yl]-phenylmethanone
CID 10734536
(3,5-dichloro-2-hydroxyphenyl)-[1-(2-hydroxyethyl)-3-methylpyrazolo[5,4-b]pyridin-5-yl]methanone
CID 2077859

Frequently Asked Questions

What is the IUPAC name of (5-chloro-2-hydroxyphenyl)-[3-methyl-1-(4-nitrophenyl)pyrazolo[5,4-b]pyridin-5-yl]methanone?
The IUPAC name of (5-chloro-2-hydroxyphenyl)-[3-methyl-1-(4-nitrophenyl)pyrazolo[5,4-b]pyridin-5-yl]methanone (CID 1211946) is (5-chloro-2-hydroxyphenyl)-[3-methyl-1-(4-nitrophenyl)pyrazolo[5,4-b]pyridin-5-yl]methanone.
What is the SMILES notation for (5-chloro-2-hydroxyphenyl)-[3-methyl-1-(4-nitrophenyl)pyrazolo[5,4-b]pyridin-5-yl]methanone?
The canonical SMILES for (5-chloro-2-hydroxyphenyl)-[3-methyl-1-(4-nitrophenyl)pyrazolo[5,4-b]pyridin-5-yl]methanone is Cc1nn(-c2ccc([N+](=O)[O-])cc2)c2ncc(C(=O)c3cc(Cl)ccc3O)cc12.
What is the InChIKey of (5-chloro-2-hydroxyphenyl)-[3-methyl-1-(4-nitrophenyl)pyrazolo[5,4-b]pyridin-5-yl]methanone?
The InChIKey is WAOQHIBGEMWHAS-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H13ClN4O4/c1-11-16-8-12(19(27)17-9-13(21)2-7-18(17)26)10-22-20(16)24(23-11)14-3-5-15(6-4-14)25(28)29/h2-10,26H,1H3.
What are the key properties of (5-chloro-2-hydroxyphenyl)-[3-methyl-1-(4-nitrophenyl)pyrazolo[5,4-b]pyridin-5-yl]methanone?
(5-chloro-2-hydroxyphenyl)-[3-methyl-1-(4-nitrophenyl)pyrazolo[5,4-b]pyridin-5-yl]methanone has a molecular weight of 408.80 g/mol, XLogP of 4.23, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (5-chloro-2-hydroxyphenyl)-[3-methyl-1-(4-nitrophenyl)pyrazolo[5,4-b]pyridin-5-yl]methanone is sourced from PubChem (CID 1211946), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).