N-(1,3-dimethylpyrazolo[5,4-b]pyridin-5-yl)-4-methyl-3,5-dinitrobenzamide

C16H14N6O5 — CID 86917126

IUPACN-(1,3-dimethylpyrazolo[5,4-b]pyridin-5-yl)-4-methyl-3,5-dinitrobenzamide
SMILESCc1c([N+](=O)[O-])cc(C(=O)Nc2cnc3c(c2)c(C)nn3C)cc1[N+](=O)[O-]
InChIInChI=1S/C16H14N6O5/c1-8-13(21(24)25)4-10(5-14(8)22(26)27)16(23)18-11-6-12-9(2)19-20(3)15(12)17-7-11/h4-7H,1-3H3,(H,18,23)
InChIKeyGZHHIYYMTGDCTN-UHFFFAOYSA-N
MW370.33 g/mol
LogP2.65
Rot. Bonds4

About N-(1,3-dimethylpyrazolo[5,4-b]pyridin-5-yl)-4-methyl-3,5-dinitrobenzamide

N-(1,3-dimethylpyrazolo[5,4-b]pyridin-5-yl)-4-methyl-3,5-dinitrobenzamide (PubChem CID 86917126) has the molecular formula C16H14N6O5 and a molecular weight of 370.33 g/mol. Its IUPAC name is N-(1,3-dimethylpyrazolo[5,4-b]pyridin-5-yl)-4-methyl-3,5-dinitrobenzamide.

Molecular Properties

Compound NameN-(1,3-dimethylpyrazolo[5,4-b]pyridin-5-yl)-4-methyl-3,5-dinitrobenzamide
PubChem CID86917126
Molecular FormulaC16H14N6O5
Molecular Weight370.33 g/mol
Exact Mass370.10
IUPAC NameN-(1,3-dimethylpyrazolo[5,4-b]pyridin-5-yl)-4-methyl-3,5-dinitrobenzamide
SMILESCc1c([N+](=O)[O-])cc(C(=O)Nc2cnc3c(c2)c(C)nn3C)cc1[N+](=O)[O-]
InChIInChI=1S/C16H14N6O5/c1-8-13(21(24)25)4-10(5-14(8)22(26)27)16(23)18-11-6-12-9(2)19-20(3)15(12)17-7-11/h4-7H,1-3H3,(H,18,23)
InChIKeyGZHHIYYMTGDCTN-UHFFFAOYSA-N
XLogP2.65
TPSA146.09 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.33
LogP ≤ 52.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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)-5-methylsulfanyl-2-nitrobenzamide
CID 51334673
N-(1,3-dimethylpyrazolo[5,4-b]pyridin-5-yl)-3,5-bis(trifluoromethyl)benzamide
CID 46585508
N-(1,3-dimethylpyrazolo[5,4-b]pyridin-5-yl)-3,4-dimethylbenzamide
CID 51334456
N-(1,3-dimethylpyrazolo[5,4-b]pyridin-5-yl)thiophene-3-carboxamide
CID 31520445
3-cyano-N-(1,3-dimethylpyrazolo[5,4-b]pyridin-5-yl)benzamide
CID 31520219
2-chloro-N-(1,3-dimethylpyrazolo[5,4-b]pyridin-5-yl)-5-methylsulfonylbenzamide
CID 31520358
3-chloro-N-(1,3-dimethylpyrazolo[5,4-b]pyridin-5-yl)-4-ethoxy-5-methoxybenzamide
CID 51334534
N-(4-cyano-1-methylpyrazol-5-yl)-4-methyl-3,5-dinitrobenzamide
CID 108737053
(2E,4E)-N-(1,3-dimethylpyrazolo[5,4-b]pyridin-5-yl)hexa-2,4-dienamide
CID 47148686
2-chloro-N-(1,3-dimethylpyrazolo[5,4-b]pyridin-5-yl)-4,5-difluorobenzamide
CID 51334457
5-chloro-N-(1,3-dimethylpyrazolo[5,4-b]pyridin-5-yl)thiophene-2-carboxamide
CID 31520160
2-amino-N-(1,3-dimethylpyrazolo[5,4-b]pyridin-5-yl)-4-methyl-1,3-thiazole-5-carboxamide
CID 62794620

Frequently Asked Questions

What is the IUPAC name of N-(1,3-dimethylpyrazolo[5,4-b]pyridin-5-yl)-4-methyl-3,5-dinitrobenzamide?
The IUPAC name of N-(1,3-dimethylpyrazolo[5,4-b]pyridin-5-yl)-4-methyl-3,5-dinitrobenzamide (CID 86917126) is N-(1,3-dimethylpyrazolo[5,4-b]pyridin-5-yl)-4-methyl-3,5-dinitrobenzamide.
What is the SMILES notation for N-(1,3-dimethylpyrazolo[5,4-b]pyridin-5-yl)-4-methyl-3,5-dinitrobenzamide?
The canonical SMILES for N-(1,3-dimethylpyrazolo[5,4-b]pyridin-5-yl)-4-methyl-3,5-dinitrobenzamide is Cc1c([N+](=O)[O-])cc(C(=O)Nc2cnc3c(c2)c(C)nn3C)cc1[N+](=O)[O-].
What is the InChIKey of N-(1,3-dimethylpyrazolo[5,4-b]pyridin-5-yl)-4-methyl-3,5-dinitrobenzamide?
The InChIKey is GZHHIYYMTGDCTN-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14N6O5/c1-8-13(21(24)25)4-10(5-14(8)22(26)27)16(23)18-11-6-12-9(2)19-20(3)15(12)17-7-11/h4-7H,1-3H3,(H,18,23).
What are the key properties of N-(1,3-dimethylpyrazolo[5,4-b]pyridin-5-yl)-4-methyl-3,5-dinitrobenzamide?
N-(1,3-dimethylpyrazolo[5,4-b]pyridin-5-yl)-4-methyl-3,5-dinitrobenzamide has a molecular weight of 370.33 g/mol, XLogP of 2.65, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1,3-dimethylpyrazolo[5,4-b]pyridin-5-yl)-4-methyl-3,5-dinitrobenzamide is sourced from PubChem (CID 86917126), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).