2,5-dimethylpyrazol-3-amine;methyl 1,3,6-trimethyl-4-(3-nitrophenyl)-4,7-dihydropyrazolo[5,4-b]pyridine-5-carboxylate

C22H27N7O4 — CID 160717521

IUPAC2,5-dimethylpyrazol-3-amine;methyl 1,3,6-trimethyl-4-(3-nitrophenyl)-4,7-dihydropyrazolo[5,4-b]pyridine-5-carboxylate
SMILESCOC(=O)C1=C(C)Nc2c(c(C)nn2C)C1c1cccc([N+](=O)[O-])c1.Cc1cc(N)n(C)n1
InChIInChI=1S/C17H18N4O4.C5H9N3/c1-9-14(17(22)25-4)15(11-6-5-7-12(8-11)21(23)24)13-10(2)19-20(3)16(13)18-9;1-4-3-5(6)8(2)7-4/h5-8,15,18H,1-4H3;3H,6H2,1-2H3
InChIKeyRSQZWSGDIGWFTL-UHFFFAOYSA-N
MW453.50 g/mol
LogP2.95
Rot. Bonds3

About 2,5-dimethylpyrazol-3-amine;methyl 1,3,6-trimethyl-4-(3-nitrophenyl)-4,7-dihydropyrazolo[5,4-b]pyridine-5-carboxylate

2,5-dimethylpyrazol-3-amine;methyl 1,3,6-trimethyl-4-(3-nitrophenyl)-4,7-dihydropyrazolo[5,4-b]pyridine-5-carboxylate (PubChem CID 160717521) has the molecular formula C22H27N7O4 and a molecular weight of 453.50 g/mol. Its IUPAC name is 2,5-dimethylpyrazol-3-amine;methyl 1,3,6-trimethyl-4-(3-nitrophenyl)-4,7-dihydropyrazolo[5,4-b]pyridine-5-carboxylate.

Molecular Properties

Compound Name2,5-dimethylpyrazol-3-amine;methyl 1,3,6-trimethyl-4-(3-nitrophenyl)-4,7-dihydropyrazolo[5,4-b]pyridine-5-carboxylate
PubChem CID160717521
Molecular FormulaC22H27N7O4
Molecular Weight453.50 g/mol
Exact Mass453.21
IUPAC Name2,5-dimethylpyrazol-3-amine;methyl 1,3,6-trimethyl-4-(3-nitrophenyl)-4,7-dihydropyrazolo[5,4-b]pyridine-5-carboxylate
SMILESCOC(=O)C1=C(C)Nc2c(c(C)nn2C)C1c1cccc([N+](=O)[O-])c1.Cc1cc(N)n(C)n1
InChIInChI=1S/C17H18N4O4.C5H9N3/c1-9-14(17(22)25-4)15(11-6-5-7-12(8-11)21(23)24)13-10(2)19-20(3)16(13)18-9;1-4-3-5(6)8(2)7-4/h5-8,15,18H,1-4H3;3H,6H2,1-2H3
InChIKeyRSQZWSGDIGWFTL-UHFFFAOYSA-N
XLogP2.95
TPSA143.13 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds3
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.50
LogP ≤ 52.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

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

methyl 5-amino-7-ethyl-2,6-dimethyl-4-(3-nitrophenyl)-1,4-dihydro-1,8-naphthyridine-3-carboxylate
CID 71815092
dimethyl 2-formyl-6-methyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate
CID 12896949
3-cycloheptyl-1,6-dimethyl-4-(3-nitrophenyl)-4,7-dihydropyrazolo[5,4-b]pyridine-5-carboxylic acid
CID 135726301
dimethyl 2-(dimethoxymethyl)-6-methyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate
CID 12896950
3-O-methyl 5-O-(2-methylpropyl) (4R)-2,6-dimethyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate
CID 92846138
methyl 5-(methoxymethylcarbamoyl)-2,6-dimethyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3-carboxylate
CID 21155137
3-O-methyl 5-O-(2-nitrooxyethyl) (4S)-2,6-dimethyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate
CID 139053925
methyl 2,6-dimethyl-4-(3-nitrophenyl)-5-pyrimidin-5-yl-1,4-dihydropyridine-3-carboxylate
CID 19107365
3-O-ethyl 5-O-methyl (4S)-2-(chloromethyl)-6-methyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate
CID 70103008
3-O-ethyl 5-O-methyl 2-(chloromethyl)-6-methyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate
CID 14176474
methyl 5-(3-aminooxy-3-oxopropanoyl)-2,6-dimethyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3-carboxylate
CID 67707781
5-O-ethyl 3-O-methyl 2-(methoxymethyl)-6-methyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate
CID 46887652

Frequently Asked Questions

What is the IUPAC name of 2,5-dimethylpyrazol-3-amine;methyl 1,3,6-trimethyl-4-(3-nitrophenyl)-4,7-dihydropyrazolo[5,4-b]pyridine-5-carboxylate?
The IUPAC name of 2,5-dimethylpyrazol-3-amine;methyl 1,3,6-trimethyl-4-(3-nitrophenyl)-4,7-dihydropyrazolo[5,4-b]pyridine-5-carboxylate (CID 160717521) is 2,5-dimethylpyrazol-3-amine;methyl 1,3,6-trimethyl-4-(3-nitrophenyl)-4,7-dihydropyrazolo[5,4-b]pyridine-5-carboxylate.
What is the SMILES notation for 2,5-dimethylpyrazol-3-amine;methyl 1,3,6-trimethyl-4-(3-nitrophenyl)-4,7-dihydropyrazolo[5,4-b]pyridine-5-carboxylate?
The canonical SMILES for 2,5-dimethylpyrazol-3-amine;methyl 1,3,6-trimethyl-4-(3-nitrophenyl)-4,7-dihydropyrazolo[5,4-b]pyridine-5-carboxylate is COC(=O)C1=C(C)Nc2c(c(C)nn2C)C1c1cccc([N+](=O)[O-])c1.Cc1cc(N)n(C)n1.
What is the InChIKey of 2,5-dimethylpyrazol-3-amine;methyl 1,3,6-trimethyl-4-(3-nitrophenyl)-4,7-dihydropyrazolo[5,4-b]pyridine-5-carboxylate?
The InChIKey is RSQZWSGDIGWFTL-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18N4O4.C5H9N3/c1-9-14(17(22)25-4)15(11-6-5-7-12(8-11)21(23)24)13-10(2)19-20(3)16(13)18-9;1-4-3-5(6)8(2)7-4/h5-8,15,18H,1-4H3;3H,6H2,1-2H3.
What are the key properties of 2,5-dimethylpyrazol-3-amine;methyl 1,3,6-trimethyl-4-(3-nitrophenyl)-4,7-dihydropyrazolo[5,4-b]pyridine-5-carboxylate?
2,5-dimethylpyrazol-3-amine;methyl 1,3,6-trimethyl-4-(3-nitrophenyl)-4,7-dihydropyrazolo[5,4-b]pyridine-5-carboxylate has a molecular weight of 453.50 g/mol, XLogP of 2.95, 3 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2,5-dimethylpyrazol-3-amine;methyl 1,3,6-trimethyl-4-(3-nitrophenyl)-4,7-dihydropyrazolo[5,4-b]pyridine-5-carboxylate is sourced from PubChem (CID 160717521), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).