tert-butyl 1,6-dimethyl-4-(2-nitrophenyl)-3-propyl-4,5-dihydropyrazolo[5,4-b]pyridine-5-carboxylate

C22H28N4O4 — CID 54448308

IUPACtert-butyl 1,6-dimethyl-4-(2-nitrophenyl)-3-propyl-4,5-dihydropyrazolo[5,4-b]pyridine-5-carboxylate
SMILESCCCc1nn(C)c2c1C(c1ccccc1[N+](=O)[O-])C(C(=O)OC(C)(C)C)C(C)=N2
InChIInChI=1S/C22H28N4O4/c1-7-10-15-19-18(14-11-8-9-12-16(14)26(28)29)17(21(27)30-22(3,4)5)13(2)23-20(19)25(6)24-15/h8-9,11-12,17-18H,7,10H2,1-6H3
InChIKeyWTDBVGMYTCTJTK-UHFFFAOYSA-N
MW412.49 g/mol
LogP4.48
Rot. Bonds5

About tert-butyl 1,6-dimethyl-4-(2-nitrophenyl)-3-propyl-4,5-dihydropyrazolo[5,4-b]pyridine-5-carboxylate

tert-butyl 1,6-dimethyl-4-(2-nitrophenyl)-3-propyl-4,5-dihydropyrazolo[5,4-b]pyridine-5-carboxylate (PubChem CID 54448308) has the molecular formula C22H28N4O4 and a molecular weight of 412.49 g/mol. Its IUPAC name is tert-butyl 1,6-dimethyl-4-(2-nitrophenyl)-3-propyl-4,5-dihydropyrazolo[5,4-b]pyridine-5-carboxylate.

Molecular Properties

Compound Nametert-butyl 1,6-dimethyl-4-(2-nitrophenyl)-3-propyl-4,5-dihydropyrazolo[5,4-b]pyridine-5-carboxylate
PubChem CID54448308
Molecular FormulaC22H28N4O4
Molecular Weight412.49 g/mol
Exact Mass412.21
IUPAC Nametert-butyl 1,6-dimethyl-4-(2-nitrophenyl)-3-propyl-4,5-dihydropyrazolo[5,4-b]pyridine-5-carboxylate
SMILESCCCc1nn(C)c2c1C(c1ccccc1[N+](=O)[O-])C(C(=O)OC(C)(C)C)C(C)=N2
InChIInChI=1S/C22H28N4O4/c1-7-10-15-19-18(14-11-8-9-12-16(14)26(28)29)17(21(27)30-22(3,4)5)13(2)23-20(19)25(6)24-15/h8-9,11-12,17-18H,7,10H2,1-6H3
InChIKeyWTDBVGMYTCTJTK-UHFFFAOYSA-N
XLogP4.48
TPSA99.62 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.49
LogP ≤ 54.48
H-Bond Donors ≤ 50
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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Frequently Asked Questions

What is the IUPAC name of tert-butyl 1,6-dimethyl-4-(2-nitrophenyl)-3-propyl-4,5-dihydropyrazolo[5,4-b]pyridine-5-carboxylate?
The IUPAC name of tert-butyl 1,6-dimethyl-4-(2-nitrophenyl)-3-propyl-4,5-dihydropyrazolo[5,4-b]pyridine-5-carboxylate (CID 54448308) is tert-butyl 1,6-dimethyl-4-(2-nitrophenyl)-3-propyl-4,5-dihydropyrazolo[5,4-b]pyridine-5-carboxylate.
What is the SMILES notation for tert-butyl 1,6-dimethyl-4-(2-nitrophenyl)-3-propyl-4,5-dihydropyrazolo[5,4-b]pyridine-5-carboxylate?
The canonical SMILES for tert-butyl 1,6-dimethyl-4-(2-nitrophenyl)-3-propyl-4,5-dihydropyrazolo[5,4-b]pyridine-5-carboxylate is CCCc1nn(C)c2c1C(c1ccccc1[N+](=O)[O-])C(C(=O)OC(C)(C)C)C(C)=N2.
What is the InChIKey of tert-butyl 1,6-dimethyl-4-(2-nitrophenyl)-3-propyl-4,5-dihydropyrazolo[5,4-b]pyridine-5-carboxylate?
The InChIKey is WTDBVGMYTCTJTK-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28N4O4/c1-7-10-15-19-18(14-11-8-9-12-16(14)26(28)29)17(21(27)30-22(3,4)5)13(2)23-20(19)25(6)24-15/h8-9,11-12,17-18H,7,10H2,1-6H3.
What are the key properties of tert-butyl 1,6-dimethyl-4-(2-nitrophenyl)-3-propyl-4,5-dihydropyrazolo[5,4-b]pyridine-5-carboxylate?
tert-butyl 1,6-dimethyl-4-(2-nitrophenyl)-3-propyl-4,5-dihydropyrazolo[5,4-b]pyridine-5-carboxylate has a molecular weight of 412.49 g/mol, XLogP of 4.48, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 1,6-dimethyl-4-(2-nitrophenyl)-3-propyl-4,5-dihydropyrazolo[5,4-b]pyridine-5-carboxylate is sourced from PubChem (CID 54448308), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).