N-(1,3-dimethylpyrazolo[5,4-b]pyridin-5-yl)-5-methylsulfanyl-2-nitrobenzamide

C16H15N5O3S — CID 51334673

IUPACN-(1,3-dimethylpyrazolo[5,4-b]pyridin-5-yl)-5-methylsulfanyl-2-nitrobenzamide
SMILESCSc1ccc([N+](=O)[O-])c(C(=O)Nc2cnc3c(c2)c(C)nn3C)c1
InChIInChI=1S/C16H15N5O3S/c1-9-12-6-10(8-17-15(12)20(2)19-9)18-16(22)13-7-11(25-3)4-5-14(13)21(23)24/h4-8H,1-3H3,(H,18,22)
InChIKeyIRSGYHWSMDAGES-UHFFFAOYSA-N
MW357.40 g/mol
LogP3.16
Rot. Bonds4

About N-(1,3-dimethylpyrazolo[5,4-b]pyridin-5-yl)-5-methylsulfanyl-2-nitrobenzamide

N-(1,3-dimethylpyrazolo[5,4-b]pyridin-5-yl)-5-methylsulfanyl-2-nitrobenzamide (PubChem CID 51334673) has the molecular formula C16H15N5O3S and a molecular weight of 357.40 g/mol. Its IUPAC name is N-(1,3-dimethylpyrazolo[5,4-b]pyridin-5-yl)-5-methylsulfanyl-2-nitrobenzamide.

Molecular Properties

Compound NameN-(1,3-dimethylpyrazolo[5,4-b]pyridin-5-yl)-5-methylsulfanyl-2-nitrobenzamide
PubChem CID51334673
Molecular FormulaC16H15N5O3S
Molecular Weight357.40 g/mol
Exact Mass357.09
IUPAC NameN-(1,3-dimethylpyrazolo[5,4-b]pyridin-5-yl)-5-methylsulfanyl-2-nitrobenzamide
SMILESCSc1ccc([N+](=O)[O-])c(C(=O)Nc2cnc3c(c2)c(C)nn3C)c1
InChIInChI=1S/C16H15N5O3S/c1-9-12-6-10(8-17-15(12)20(2)19-9)18-16(22)13-7-11(25-3)4-5-14(13)21(23)24/h4-8H,1-3H3,(H,18,22)
InChIKeyIRSGYHWSMDAGES-UHFFFAOYSA-N
XLogP3.16
TPSA102.95 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.40
LogP ≤ 53.16
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-(1,3-dimethylpyrazolo[5,4-b]pyridin-5-yl)-4-methyl-3,5-dinitrobenzamide
CID 86917126
2-chloro-N-(1,3-dimethylpyrazolo[5,4-b]pyridin-5-yl)-4,5-difluorobenzamide
CID 51334457
2-chloro-N-(1,3-dimethylpyrazolo[5,4-b]pyridin-5-yl)-5-methylsulfonylbenzamide
CID 31520358
N-(1,3-dimethylpyrazolo[5,4-b]pyridin-5-yl)quinoline-4-carboxamide
CID 134024983
N-(1,3-dimethylpyrazolo[5,4-b]pyridin-5-yl)-3,4-dimethylbenzamide
CID 51334456
N-(3-cyanophenyl)-5-methylsulfanyl-2-nitrobenzamide
CID 27872899
N-(1,3-dimethylpyrazolo[5,4-b]pyridin-5-yl)-2,4-dimethoxybenzamide
CID 46538295
N-methyl-5-methylsulfanyl-2-nitrobenzamide
CID 47128313
N-(2,3-dimethylphenyl)-5-methylsulfanyl-2-nitrobenzamide
CID 27872989
N-(3-chloro-4-fluorophenyl)-5-methylsulfanyl-2-nitrobenzamide
CID 27896493
N-(1,3-dimethylpyrazolo[5,4-b]pyridin-5-yl)thiophene-3-carboxamide
CID 31520445
5-methylsulfanyl-2-nitrobenzohydrazide
CID 43091236

Frequently Asked Questions

What is the IUPAC name of N-(1,3-dimethylpyrazolo[5,4-b]pyridin-5-yl)-5-methylsulfanyl-2-nitrobenzamide?
The IUPAC name of N-(1,3-dimethylpyrazolo[5,4-b]pyridin-5-yl)-5-methylsulfanyl-2-nitrobenzamide (CID 51334673) is N-(1,3-dimethylpyrazolo[5,4-b]pyridin-5-yl)-5-methylsulfanyl-2-nitrobenzamide.
What is the SMILES notation for N-(1,3-dimethylpyrazolo[5,4-b]pyridin-5-yl)-5-methylsulfanyl-2-nitrobenzamide?
The canonical SMILES for N-(1,3-dimethylpyrazolo[5,4-b]pyridin-5-yl)-5-methylsulfanyl-2-nitrobenzamide is CSc1ccc([N+](=O)[O-])c(C(=O)Nc2cnc3c(c2)c(C)nn3C)c1.
What is the InChIKey of N-(1,3-dimethylpyrazolo[5,4-b]pyridin-5-yl)-5-methylsulfanyl-2-nitrobenzamide?
The InChIKey is IRSGYHWSMDAGES-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15N5O3S/c1-9-12-6-10(8-17-15(12)20(2)19-9)18-16(22)13-7-11(25-3)4-5-14(13)21(23)24/h4-8H,1-3H3,(H,18,22).
What are the key properties of N-(1,3-dimethylpyrazolo[5,4-b]pyridin-5-yl)-5-methylsulfanyl-2-nitrobenzamide?
N-(1,3-dimethylpyrazolo[5,4-b]pyridin-5-yl)-5-methylsulfanyl-2-nitrobenzamide has a molecular weight of 357.40 g/mol, XLogP of 3.16, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1,3-dimethylpyrazolo[5,4-b]pyridin-5-yl)-5-methylsulfanyl-2-nitrobenzamide is sourced from PubChem (CID 51334673), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).