4-(2,6-dichloro-4-nitrophenoxy)-5-[(4-methoxyphenyl)methyl]-3-methyl-2H-pyrazolo[3,4-b]pyridine

C21H16Cl2N4O4 — CID 91466610

IUPAC4-(2,6-dichloro-4-nitrophenoxy)-5-[(4-methoxyphenyl)methyl]-3-methyl-2H-pyrazolo[3,4-b]pyridine
SMILESCOc1ccc(Cc2cnc3n[nH]c(C)c3c2Oc2c(Cl)cc([N+](=O)[O-])cc2Cl)cc1
InChIInChI=1S/C21H16Cl2N4O4/c1-11-18-19(31-20-16(22)8-14(27(28)29)9-17(20)23)13(10-24-21(18)26-25-11)7-12-3-5-15(30-2)6-4-12/h3-6,8-10H,7H2,1-2H3,(H,24,25,26)
InChIKeySXFMVRCXJYWYLZ-UHFFFAOYSA-N
MW459.29 g/mol
LogP5.87
Rot. Bonds6

About 4-(2,6-dichloro-4-nitrophenoxy)-5-[(4-methoxyphenyl)methyl]-3-methyl-2H-pyrazolo[3,4-b]pyridine

4-(2,6-dichloro-4-nitrophenoxy)-5-[(4-methoxyphenyl)methyl]-3-methyl-2H-pyrazolo[3,4-b]pyridine (PubChem CID 91466610) has the molecular formula C21H16Cl2N4O4 and a molecular weight of 459.29 g/mol. Its IUPAC name is 4-(2,6-dichloro-4-nitrophenoxy)-5-[(4-methoxyphenyl)methyl]-3-methyl-2H-pyrazolo[3,4-b]pyridine.

Molecular Properties

Compound Name4-(2,6-dichloro-4-nitrophenoxy)-5-[(4-methoxyphenyl)methyl]-3-methyl-2H-pyrazolo[3,4-b]pyridine
PubChem CID91466610
Molecular FormulaC21H16Cl2N4O4
Molecular Weight459.29 g/mol
Exact Mass458.05
IUPAC Name4-(2,6-dichloro-4-nitrophenoxy)-5-[(4-methoxyphenyl)methyl]-3-methyl-2H-pyrazolo[3,4-b]pyridine
SMILESCOc1ccc(Cc2cnc3n[nH]c(C)c3c2Oc2c(Cl)cc([N+](=O)[O-])cc2Cl)cc1
InChIInChI=1S/C21H16Cl2N4O4/c1-11-18-19(31-20-16(22)8-14(27(28)29)9-17(20)23)13(10-24-21(18)26-25-11)7-12-3-5-15(30-2)6-4-12/h3-6,8-10H,7H2,1-2H3,(H,24,25,26)
InChIKeySXFMVRCXJYWYLZ-UHFFFAOYSA-N
XLogP5.87
TPSA103.17 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500459.29
LogP ≤ 55.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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

1,3-dichloro-2-[3-[(4-chlorophenyl)methyl]-4-methoxyphenoxy]-5-nitrobenzene
CID 10320941
1-chloro-2-[(4-methoxyphenyl)methyl]-4-nitrobenzene;methane
CID 159735063
1-[6-(2,6-dichloro-4-nitrophenoxy)-3-pyridinyl]-N-methylmethanamine
CID 80637993
2-(2-bromo-4-methoxyphenoxy)-1,3-dichloro-5-nitrobenzene
CID 106891273
4-methoxy-1-methyl-2-[(4-nitrophenyl)methyl]benzene
CID 173081709
1,3-dichloro-2-[5-(chloromethyl)-2-methylphenoxy]-5-nitrobenzene
CID 105406068
2-chloro-4-(2,6-dichloro-4-nitrophenoxy)-5-methylpyridine
CID 83269017
5-(2,6-dichloro-4-nitrophenoxy)-2-methoxybenzenesulfinic acid
CID 22344879
1,3-dichloro-5-methyl-2-(4-nitrophenoxy)benzene
CID 57435289
4-(2,6-dichloro-4-nitrophenoxy)aniline
CID 106891919
5-bromo-3-chloro-2-(2,6-dichloro-4-nitrophenoxy)pyridine
CID 103583685
[2-(2-chloro-4-nitroanilino)-2-oxoethyl] 2-(4-methoxyphenyl)acetate
CID 7705003

Frequently Asked Questions

What is the IUPAC name of 4-(2,6-dichloro-4-nitrophenoxy)-5-[(4-methoxyphenyl)methyl]-3-methyl-2H-pyrazolo[3,4-b]pyridine?
The IUPAC name of 4-(2,6-dichloro-4-nitrophenoxy)-5-[(4-methoxyphenyl)methyl]-3-methyl-2H-pyrazolo[3,4-b]pyridine (CID 91466610) is 4-(2,6-dichloro-4-nitrophenoxy)-5-[(4-methoxyphenyl)methyl]-3-methyl-2H-pyrazolo[3,4-b]pyridine.
What is the SMILES notation for 4-(2,6-dichloro-4-nitrophenoxy)-5-[(4-methoxyphenyl)methyl]-3-methyl-2H-pyrazolo[3,4-b]pyridine?
The canonical SMILES for 4-(2,6-dichloro-4-nitrophenoxy)-5-[(4-methoxyphenyl)methyl]-3-methyl-2H-pyrazolo[3,4-b]pyridine is COc1ccc(Cc2cnc3n[nH]c(C)c3c2Oc2c(Cl)cc([N+](=O)[O-])cc2Cl)cc1.
What is the InChIKey of 4-(2,6-dichloro-4-nitrophenoxy)-5-[(4-methoxyphenyl)methyl]-3-methyl-2H-pyrazolo[3,4-b]pyridine?
The InChIKey is SXFMVRCXJYWYLZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H16Cl2N4O4/c1-11-18-19(31-20-16(22)8-14(27(28)29)9-17(20)23)13(10-24-21(18)26-25-11)7-12-3-5-15(30-2)6-4-12/h3-6,8-10H,7H2,1-2H3,(H,24,25,26).
What are the key properties of 4-(2,6-dichloro-4-nitrophenoxy)-5-[(4-methoxyphenyl)methyl]-3-methyl-2H-pyrazolo[3,4-b]pyridine?
4-(2,6-dichloro-4-nitrophenoxy)-5-[(4-methoxyphenyl)methyl]-3-methyl-2H-pyrazolo[3,4-b]pyridine has a molecular weight of 459.29 g/mol, XLogP of 5.87, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2,6-dichloro-4-nitrophenoxy)-5-[(4-methoxyphenyl)methyl]-3-methyl-2H-pyrazolo[3,4-b]pyridine is sourced from PubChem (CID 91466610), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).