ethyl 3,6-dimethyl-1-(4-methylphenyl)-4,7-dihydropyrazolo[5,4-b]pyridine-4-carboxylate

C18H21N3O2 — CID 136618024

IUPACethyl 3,6-dimethyl-1-(4-methylphenyl)-4,7-dihydropyrazolo[5,4-b]pyridine-4-carboxylate
SMILESCCOC(=O)C1C=C(C)Nc2c1c(C)nn2-c1ccc(C)cc1
InChIInChI=1S/C18H21N3O2/c1-5-23-18(22)15-10-12(3)19-17-16(15)13(4)20-21(17)14-8-6-11(2)7-9-14/h6-10,15,19H,5H2,1-4H3
InChIKeySRQPDMSRQSDURD-UHFFFAOYSA-N
MW311.39 g/mol
LogP3.47
Rot. Bonds3

About ethyl 3,6-dimethyl-1-(4-methylphenyl)-4,7-dihydropyrazolo[5,4-b]pyridine-4-carboxylate

ethyl 3,6-dimethyl-1-(4-methylphenyl)-4,7-dihydropyrazolo[5,4-b]pyridine-4-carboxylate (PubChem CID 136618024) has the molecular formula C18H21N3O2 and a molecular weight of 311.39 g/mol. Its IUPAC name is ethyl 3,6-dimethyl-1-(4-methylphenyl)-4,7-dihydropyrazolo[5,4-b]pyridine-4-carboxylate.

Molecular Properties

Compound Nameethyl 3,6-dimethyl-1-(4-methylphenyl)-4,7-dihydropyrazolo[5,4-b]pyridine-4-carboxylate
PubChem CID136618024
Molecular FormulaC18H21N3O2
Molecular Weight311.39 g/mol
Exact Mass311.16
IUPAC Nameethyl 3,6-dimethyl-1-(4-methylphenyl)-4,7-dihydropyrazolo[5,4-b]pyridine-4-carboxylate
SMILESCCOC(=O)C1C=C(C)Nc2c1c(C)nn2-c1ccc(C)cc1
InChIInChI=1S/C18H21N3O2/c1-5-23-18(22)15-10-12(3)19-17-16(15)13(4)20-21(17)14-8-6-11(2)7-9-14/h6-10,15,19H,5H2,1-4H3
InChIKeySRQPDMSRQSDURD-UHFFFAOYSA-N
XLogP3.47
TPSA56.15 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.39
LogP ≤ 53.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of ethyl 3,6-dimethyl-1-(4-methylphenyl)-4,7-dihydropyrazolo[5,4-b]pyridine-4-carboxylate?
The IUPAC name of ethyl 3,6-dimethyl-1-(4-methylphenyl)-4,7-dihydropyrazolo[5,4-b]pyridine-4-carboxylate (CID 136618024) is ethyl 3,6-dimethyl-1-(4-methylphenyl)-4,7-dihydropyrazolo[5,4-b]pyridine-4-carboxylate.
What is the SMILES notation for ethyl 3,6-dimethyl-1-(4-methylphenyl)-4,7-dihydropyrazolo[5,4-b]pyridine-4-carboxylate?
The canonical SMILES for ethyl 3,6-dimethyl-1-(4-methylphenyl)-4,7-dihydropyrazolo[5,4-b]pyridine-4-carboxylate is CCOC(=O)C1C=C(C)Nc2c1c(C)nn2-c1ccc(C)cc1.
What is the InChIKey of ethyl 3,6-dimethyl-1-(4-methylphenyl)-4,7-dihydropyrazolo[5,4-b]pyridine-4-carboxylate?
The InChIKey is SRQPDMSRQSDURD-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21N3O2/c1-5-23-18(22)15-10-12(3)19-17-16(15)13(4)20-21(17)14-8-6-11(2)7-9-14/h6-10,15,19H,5H2,1-4H3.
What are the key properties of ethyl 3,6-dimethyl-1-(4-methylphenyl)-4,7-dihydropyrazolo[5,4-b]pyridine-4-carboxylate?
ethyl 3,6-dimethyl-1-(4-methylphenyl)-4,7-dihydropyrazolo[5,4-b]pyridine-4-carboxylate has a molecular weight of 311.39 g/mol, XLogP of 3.47, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3,6-dimethyl-1-(4-methylphenyl)-4,7-dihydropyrazolo[5,4-b]pyridine-4-carboxylate is sourced from PubChem (CID 136618024), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).