1,3,6-trimethyl-N-[5-methyl-2-(4-nitrophenyl)pyrazol-3-yl]pyrazolo[3,4-b]pyridine-4-carboxamide

C20H19N7O3 — CID 55520418

IUPAC1,3,6-trimethyl-N-[5-methyl-2-(4-nitrophenyl)pyrazol-3-yl]pyrazolo[3,4-b]pyridine-4-carboxamide
SMILESCc1cc(C(=O)Nc2cc(C)nn2-c2ccc([N+](=O)[O-])cc2)c2c(C)nn(C)c2n1
InChIInChI=1S/C20H19N7O3/c1-11-9-16(18-13(3)24-25(4)19(18)21-11)20(28)22-17-10-12(2)23-26(17)14-5-7-15(8-6-14)27(29)30/h5-10H,1-4H3,(H,22,28)
InChIKeyTXTOYXYUEIWCSA-UHFFFAOYSA-N
MW405.42 g/mol
LogP3.24
Rot. Bonds4

About 1,3,6-trimethyl-N-[5-methyl-2-(4-nitrophenyl)pyrazol-3-yl]pyrazolo[3,4-b]pyridine-4-carboxamide

1,3,6-trimethyl-N-[5-methyl-2-(4-nitrophenyl)pyrazol-3-yl]pyrazolo[3,4-b]pyridine-4-carboxamide (PubChem CID 55520418) has the molecular formula C20H19N7O3 and a molecular weight of 405.42 g/mol. Its IUPAC name is 1,3,6-trimethyl-N-[5-methyl-2-(4-nitrophenyl)pyrazol-3-yl]pyrazolo[3,4-b]pyridine-4-carboxamide.

Molecular Properties

Compound Name1,3,6-trimethyl-N-[5-methyl-2-(4-nitrophenyl)pyrazol-3-yl]pyrazolo[3,4-b]pyridine-4-carboxamide
PubChem CID55520418
Molecular FormulaC20H19N7O3
Molecular Weight405.42 g/mol
Exact Mass405.15
IUPAC Name1,3,6-trimethyl-N-[5-methyl-2-(4-nitrophenyl)pyrazol-3-yl]pyrazolo[3,4-b]pyridine-4-carboxamide
SMILESCc1cc(C(=O)Nc2cc(C)nn2-c2ccc([N+](=O)[O-])cc2)c2c(C)nn(C)c2n1
InChIInChI=1S/C20H19N7O3/c1-11-9-16(18-13(3)24-25(4)19(18)21-11)20(28)22-17-10-12(2)23-26(17)14-5-7-15(8-6-14)27(29)30/h5-10H,1-4H3,(H,22,28)
InChIKeyTXTOYXYUEIWCSA-UHFFFAOYSA-N
XLogP3.24
TPSA120.77 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.42
LogP ≤ 53.24
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

2-methyl-N-[5-methyl-2-(4-nitrophenyl)pyrazol-3-yl]quinoline-4-carboxamide
CID 55507906
3,5-dimethyl-N-[5-methyl-2-(4-nitrophenyl)pyrazol-3-yl]benzamide
CID 55520402
N-[3-tert-butyl-1-(4-fluorophenyl)pyrazol-5-yl]-1,3,6-trimethylpyrazolo[3,4-b]pyridine-4-carboxamide
CID 46436643
4-bromo-2-methyl-N-[5-methyl-2-(4-nitrophenyl)pyrazol-3-yl]benzamide
CID 112845068
N-[5-methyl-2-(4-nitrophenyl)pyrazol-3-yl]-4-methylsulfanylbenzamide
CID 78837818
N-[5-methyl-2-(4-nitrophenyl)pyrazol-3-yl]-4-(trifluoromethyl)benzamide
CID 55508208
4-(2,5-dioxopyrrolidin-1-yl)-N-[5-methyl-2-(4-nitrophenyl)pyrazol-3-yl]benzamide
CID 55507983
2-ethoxy-N-[5-methyl-2-(4-nitrophenyl)pyrazol-3-yl]benzamide
CID 55520199
ethyl 2-methyl-6-[[5-methyl-2-(4-nitrophenyl)pyrazol-3-yl]carbamoyl]pyridine-3-carboxylate
CID 55633271
N-[5-methyl-2-(4-nitrophenyl)pyrazol-3-yl]-4-(trifluoromethylsulfonyl)benzamide
CID 55567376
1,3-dimethyl-N-(2-methyl-5-nitrophenyl)-6-phenylpyrazolo[5,4-b]pyridine-4-carboxamide
CID 43038283
1-(2-fluorophenyl)-5-methyl-N-[5-methyl-2-(4-nitrophenyl)pyrazol-3-yl]pyrazole-4-carboxamide
CID 55520788

Frequently Asked Questions

What is the IUPAC name of 1,3,6-trimethyl-N-[5-methyl-2-(4-nitrophenyl)pyrazol-3-yl]pyrazolo[3,4-b]pyridine-4-carboxamide?
The IUPAC name of 1,3,6-trimethyl-N-[5-methyl-2-(4-nitrophenyl)pyrazol-3-yl]pyrazolo[3,4-b]pyridine-4-carboxamide (CID 55520418) is 1,3,6-trimethyl-N-[5-methyl-2-(4-nitrophenyl)pyrazol-3-yl]pyrazolo[3,4-b]pyridine-4-carboxamide.
What is the SMILES notation for 1,3,6-trimethyl-N-[5-methyl-2-(4-nitrophenyl)pyrazol-3-yl]pyrazolo[3,4-b]pyridine-4-carboxamide?
The canonical SMILES for 1,3,6-trimethyl-N-[5-methyl-2-(4-nitrophenyl)pyrazol-3-yl]pyrazolo[3,4-b]pyridine-4-carboxamide is Cc1cc(C(=O)Nc2cc(C)nn2-c2ccc([N+](=O)[O-])cc2)c2c(C)nn(C)c2n1.
What is the InChIKey of 1,3,6-trimethyl-N-[5-methyl-2-(4-nitrophenyl)pyrazol-3-yl]pyrazolo[3,4-b]pyridine-4-carboxamide?
The InChIKey is TXTOYXYUEIWCSA-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19N7O3/c1-11-9-16(18-13(3)24-25(4)19(18)21-11)20(28)22-17-10-12(2)23-26(17)14-5-7-15(8-6-14)27(29)30/h5-10H,1-4H3,(H,22,28).
What are the key properties of 1,3,6-trimethyl-N-[5-methyl-2-(4-nitrophenyl)pyrazol-3-yl]pyrazolo[3,4-b]pyridine-4-carboxamide?
1,3,6-trimethyl-N-[5-methyl-2-(4-nitrophenyl)pyrazol-3-yl]pyrazolo[3,4-b]pyridine-4-carboxamide has a molecular weight of 405.42 g/mol, XLogP of 3.24, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3,6-trimethyl-N-[5-methyl-2-(4-nitrophenyl)pyrazol-3-yl]pyrazolo[3,4-b]pyridine-4-carboxamide is sourced from PubChem (CID 55520418), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).