N-(4-chloro-2-nitrophenyl)-2-(3-methyl-4-thiophen-2-ylpyrazolo[3,4-b]pyridin-1-yl)acetamide

C19H14ClN5O3S — CID 19470012

IUPACN-(4-chloro-2-nitrophenyl)-2-(3-methyl-4-thiophen-2-ylpyrazolo[3,4-b]pyridin-1-yl)acetamide
SMILESCc1nn(CC(=O)Nc2ccc(Cl)cc2[N+](=O)[O-])c2nccc(-c3cccs3)c12
InChIInChI=1S/C19H14ClN5O3S/c1-11-18-13(16-3-2-8-29-16)6-7-21-19(18)24(23-11)10-17(26)22-14-5-4-12(20)9-15(14)25(27)28/h2-9H,10H2,1H3,(H,22,26)
InChIKeyDSICJEGZMCCGIT-UHFFFAOYSA-N
MW427.87 g/mol
LogP4.67
Rot. Bonds5

About N-(4-chloro-2-nitrophenyl)-2-(3-methyl-4-thiophen-2-ylpyrazolo[3,4-b]pyridin-1-yl)acetamide

N-(4-chloro-2-nitrophenyl)-2-(3-methyl-4-thiophen-2-ylpyrazolo[3,4-b]pyridin-1-yl)acetamide (PubChem CID 19470012) has the molecular formula C19H14ClN5O3S and a molecular weight of 427.87 g/mol. Its IUPAC name is N-(4-chloro-2-nitrophenyl)-2-(3-methyl-4-thiophen-2-ylpyrazolo[3,4-b]pyridin-1-yl)acetamide.

Molecular Properties

Compound NameN-(4-chloro-2-nitrophenyl)-2-(3-methyl-4-thiophen-2-ylpyrazolo[3,4-b]pyridin-1-yl)acetamide
PubChem CID19470012
Molecular FormulaC19H14ClN5O3S
Molecular Weight427.87 g/mol
Exact Mass427.05
IUPAC NameN-(4-chloro-2-nitrophenyl)-2-(3-methyl-4-thiophen-2-ylpyrazolo[3,4-b]pyridin-1-yl)acetamide
SMILESCc1nn(CC(=O)Nc2ccc(Cl)cc2[N+](=O)[O-])c2nccc(-c3cccs3)c12
InChIInChI=1S/C19H14ClN5O3S/c1-11-18-13(16-3-2-8-29-16)6-7-21-19(18)24(23-11)10-17(26)22-14-5-4-12(20)9-15(14)25(27)28/h2-9H,10H2,1H3,(H,22,26)
InChIKeyDSICJEGZMCCGIT-UHFFFAOYSA-N
XLogP4.67
TPSA102.95 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.87
LogP ≤ 54.67
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

N-(2-methoxy-4-nitrophenyl)-2-(3-methyl-4-thiophen-2-ylpyrazolo[3,4-b]pyridin-1-yl)acetamide
CID 19470018
N-(3,5-dichlorophenyl)-2-(3-methyl-4-thiophen-2-ylpyrazolo[3,4-b]pyridin-1-yl)acetamide
CID 19469924
N-(2,6-dichlorophenyl)-2-(3-methyl-4-thiophen-2-ylpyrazolo[3,4-b]pyridin-1-yl)acetamide
CID 19469970
N-(1-ethyl-3-methylpyrazol-4-yl)-2-(3-methyl-4-thiophen-2-ylpyrazolo[3,4-b]pyridin-1-yl)acetamide
CID 19470239
N-(2-methoxyphenyl)-2-(3-methyl-4-thiophen-2-ylpyrazolo[3,4-b]pyridin-1-yl)acetamide
CID 19470056
N-(3-methylphenyl)-2-(3-methyl-4-thiophen-2-ylpyrazolo[3,4-b]pyridin-1-yl)acetamide
CID 19470053
N-[3-(4-chloro-3-methylphenoxy)-5-nitrophenyl]-2-(3-methyl-4-thiophen-2-ylpyrazolo[3,4-b]pyridin-1-yl)acetamide
CID 19470086
N-(4-methoxy-2-nitrophenyl)-2-(3-methyl-4-phenylpyrazolo[3,4-b]pyridin-1-yl)acetamide
CID 19489165
N-[2-(difluoromethoxy)-4-fluorophenyl]-2-(3-methyl-4-thiophen-2-ylpyrazolo[3,4-b]pyridin-1-yl)acetamide
CID 19470198
N-(4,5-dimethyl-1,3-thiazol-2-yl)-2-(3-methyl-4-thiophen-2-ylpyrazolo[3,4-b]pyridin-1-yl)acetamide
CID 19470185
N-(4-chloro-2-nitrophenyl)-2-(3-methyl-4-nitropyrazol-1-yl)acetamide
CID 19522139
N-(2-chloro-5-nitrophenyl)-2-[3-methyl-4-(3-methylphenyl)pyrazolo[3,4-b]pyridin-1-yl]acetamide
CID 19481785

Frequently Asked Questions

What is the IUPAC name of N-(4-chloro-2-nitrophenyl)-2-(3-methyl-4-thiophen-2-ylpyrazolo[3,4-b]pyridin-1-yl)acetamide?
The IUPAC name of N-(4-chloro-2-nitrophenyl)-2-(3-methyl-4-thiophen-2-ylpyrazolo[3,4-b]pyridin-1-yl)acetamide (CID 19470012) is N-(4-chloro-2-nitrophenyl)-2-(3-methyl-4-thiophen-2-ylpyrazolo[3,4-b]pyridin-1-yl)acetamide.
What is the SMILES notation for N-(4-chloro-2-nitrophenyl)-2-(3-methyl-4-thiophen-2-ylpyrazolo[3,4-b]pyridin-1-yl)acetamide?
The canonical SMILES for N-(4-chloro-2-nitrophenyl)-2-(3-methyl-4-thiophen-2-ylpyrazolo[3,4-b]pyridin-1-yl)acetamide is Cc1nn(CC(=O)Nc2ccc(Cl)cc2[N+](=O)[O-])c2nccc(-c3cccs3)c12.
What is the InChIKey of N-(4-chloro-2-nitrophenyl)-2-(3-methyl-4-thiophen-2-ylpyrazolo[3,4-b]pyridin-1-yl)acetamide?
The InChIKey is DSICJEGZMCCGIT-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H14ClN5O3S/c1-11-18-13(16-3-2-8-29-16)6-7-21-19(18)24(23-11)10-17(26)22-14-5-4-12(20)9-15(14)25(27)28/h2-9H,10H2,1H3,(H,22,26).
What are the key properties of N-(4-chloro-2-nitrophenyl)-2-(3-methyl-4-thiophen-2-ylpyrazolo[3,4-b]pyridin-1-yl)acetamide?
N-(4-chloro-2-nitrophenyl)-2-(3-methyl-4-thiophen-2-ylpyrazolo[3,4-b]pyridin-1-yl)acetamide has a molecular weight of 427.87 g/mol, XLogP of 4.67, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-chloro-2-nitrophenyl)-2-(3-methyl-4-thiophen-2-ylpyrazolo[3,4-b]pyridin-1-yl)acetamide is sourced from PubChem (CID 19470012), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).