N-(2-chloro-5-nitrophenyl)-2-[3-methyl-4-(3-methylphenyl)pyrazolo[3,4-b]pyridin-1-yl]acetamide

C22H18ClN5O3 — CID 19481785

IUPACN-(2-chloro-5-nitrophenyl)-2-[3-methyl-4-(3-methylphenyl)pyrazolo[3,4-b]pyridin-1-yl]acetamide
SMILESCc1cccc(-c2ccnc3c2c(C)nn3CC(=O)Nc2cc([N+](=O)[O-])ccc2Cl)c1
InChIInChI=1S/C22H18ClN5O3/c1-13-4-3-5-15(10-13)17-8-9-24-22-21(17)14(2)26-27(22)12-20(29)25-19-11-16(28(30)31)6-7-18(19)23/h3-11H,12H2,1-2H3,(H,25,29)
InChIKeyCLMFRXJAJHHLKH-UHFFFAOYSA-N
MW435.87 g/mol
LogP4.92
Rot. Bonds5

About N-(2-chloro-5-nitrophenyl)-2-[3-methyl-4-(3-methylphenyl)pyrazolo[3,4-b]pyridin-1-yl]acetamide

N-(2-chloro-5-nitrophenyl)-2-[3-methyl-4-(3-methylphenyl)pyrazolo[3,4-b]pyridin-1-yl]acetamide (PubChem CID 19481785) has the molecular formula C22H18ClN5O3 and a molecular weight of 435.87 g/mol. Its IUPAC name is N-(2-chloro-5-nitrophenyl)-2-[3-methyl-4-(3-methylphenyl)pyrazolo[3,4-b]pyridin-1-yl]acetamide.

Molecular Properties

Compound NameN-(2-chloro-5-nitrophenyl)-2-[3-methyl-4-(3-methylphenyl)pyrazolo[3,4-b]pyridin-1-yl]acetamide
PubChem CID19481785
Molecular FormulaC22H18ClN5O3
Molecular Weight435.87 g/mol
Exact Mass435.11
IUPAC NameN-(2-chloro-5-nitrophenyl)-2-[3-methyl-4-(3-methylphenyl)pyrazolo[3,4-b]pyridin-1-yl]acetamide
SMILESCc1cccc(-c2ccnc3c2c(C)nn3CC(=O)Nc2cc([N+](=O)[O-])ccc2Cl)c1
InChIInChI=1S/C22H18ClN5O3/c1-13-4-3-5-15(10-13)17-8-9-24-22-21(17)14(2)26-27(22)12-20(29)25-19-11-16(28(30)31)6-7-18(19)23/h3-11H,12H2,1-2H3,(H,25,29)
InChIKeyCLMFRXJAJHHLKH-UHFFFAOYSA-N
XLogP4.92
TPSA102.95 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.87
LogP ≤ 54.92
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

N-(3,5-dimethylphenyl)-2-[3-methyl-4-(3-methylphenyl)pyrazolo[3,4-b]pyridin-1-yl]acetamide
CID 19470273
2-[3-methyl-4-(3-methylphenyl)pyrazolo[3,4-b]pyridin-1-yl]-N-[2-(trifluoromethyl)phenyl]acetamide
CID 19470281
2-[4-(4-fluorophenyl)-3-methylpyrazolo[3,4-b]pyridin-1-yl]-N-(2-methoxy-4-nitrophenyl)acetamide
CID 19484964
2-(3-methyl-4-phenylpyrazolo[3,4-b]pyridin-1-yl)-N-(4-methyl-2-pyridinyl)acetamide
CID 19487510
N-(4-methoxy-2-nitrophenyl)-2-(3-methyl-4-phenylpyrazolo[3,4-b]pyridin-1-yl)acetamide
CID 19489165
N-[4-chloro-1-[(2-chloro-4-fluorophenyl)methyl]pyrazol-3-yl]-2-[3-methyl-4-(3-methylphenyl)pyrazolo[3,4-b]pyridin-1-yl]acetamide
CID 19481970
N-(2-methoxy-4-nitrophenyl)-2-(3-methyl-4-thiophen-2-ylpyrazolo[3,4-b]pyridin-1-yl)acetamide
CID 19470018
N-(2,6-dimethylphenyl)-2-[3-methyl-4-(4-methylphenyl)pyrazolo[3,4-b]pyridin-1-yl]acetamide
CID 19485302
N-(4-methyl-1,3-benzothiazol-2-yl)-2-[3-methyl-4-(3-methylphenyl)pyrazolo[3,4-b]pyridin-1-yl]acetamide
CID 19481774
N-[5-methyl-1-[(2-methylphenyl)methyl]pyrazol-3-yl]-2-[3-methyl-4-(3-methylphenyl)pyrazolo[3,4-b]pyridin-1-yl]acetamide
CID 19481948
N-[(1,5-dimethylpyrazol-4-yl)methyl]-2-[3-methyl-4-(3-methylphenyl)pyrazolo[3,4-b]pyridin-1-yl]acetamide
CID 19470347
N-(4-chloro-2-nitrophenyl)-2-(3-methyl-4-thiophen-2-ylpyrazolo[3,4-b]pyridin-1-yl)acetamide
CID 19470012

Frequently Asked Questions

What is the IUPAC name of N-(2-chloro-5-nitrophenyl)-2-[3-methyl-4-(3-methylphenyl)pyrazolo[3,4-b]pyridin-1-yl]acetamide?
The IUPAC name of N-(2-chloro-5-nitrophenyl)-2-[3-methyl-4-(3-methylphenyl)pyrazolo[3,4-b]pyridin-1-yl]acetamide (CID 19481785) is N-(2-chloro-5-nitrophenyl)-2-[3-methyl-4-(3-methylphenyl)pyrazolo[3,4-b]pyridin-1-yl]acetamide.
What is the SMILES notation for N-(2-chloro-5-nitrophenyl)-2-[3-methyl-4-(3-methylphenyl)pyrazolo[3,4-b]pyridin-1-yl]acetamide?
The canonical SMILES for N-(2-chloro-5-nitrophenyl)-2-[3-methyl-4-(3-methylphenyl)pyrazolo[3,4-b]pyridin-1-yl]acetamide is Cc1cccc(-c2ccnc3c2c(C)nn3CC(=O)Nc2cc([N+](=O)[O-])ccc2Cl)c1.
What is the InChIKey of N-(2-chloro-5-nitrophenyl)-2-[3-methyl-4-(3-methylphenyl)pyrazolo[3,4-b]pyridin-1-yl]acetamide?
The InChIKey is CLMFRXJAJHHLKH-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18ClN5O3/c1-13-4-3-5-15(10-13)17-8-9-24-22-21(17)14(2)26-27(22)12-20(29)25-19-11-16(28(30)31)6-7-18(19)23/h3-11H,12H2,1-2H3,(H,25,29).
What are the key properties of N-(2-chloro-5-nitrophenyl)-2-[3-methyl-4-(3-methylphenyl)pyrazolo[3,4-b]pyridin-1-yl]acetamide?
N-(2-chloro-5-nitrophenyl)-2-[3-methyl-4-(3-methylphenyl)pyrazolo[3,4-b]pyridin-1-yl]acetamide has a molecular weight of 435.87 g/mol, XLogP of 4.92, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-chloro-5-nitrophenyl)-2-[3-methyl-4-(3-methylphenyl)pyrazolo[3,4-b]pyridin-1-yl]acetamide is sourced from PubChem (CID 19481785), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).