ethyl 4-(2,5-dimethylphenyl)-1,6-dimethyl-3-phenyl-4,5-dihydropyrazolo[5,4-b]pyridine-5-carboxylate

C25H27N3O2 — CID 54326705

IUPACethyl 4-(2,5-dimethylphenyl)-1,6-dimethyl-3-phenyl-4,5-dihydropyrazolo[5,4-b]pyridine-5-carboxylate
SMILESCCOC(=O)C1C(C)=Nc2c(c(-c3ccccc3)nn2C)C1c1cc(C)ccc1C
InChIInChI=1S/C25H27N3O2/c1-6-30-25(29)20-17(4)26-24-22(21(20)19-14-15(2)12-13-16(19)3)23(27-28(24)5)18-10-8-7-9-11-18/h7-14,20-21H,6H2,1-5H3
InChIKeySVLPQNMJHGNEBV-UHFFFAOYSA-N
MW401.51 g/mol
LogP5.12
Rot. Bonds4

About ethyl 4-(2,5-dimethylphenyl)-1,6-dimethyl-3-phenyl-4,5-dihydropyrazolo[5,4-b]pyridine-5-carboxylate

ethyl 4-(2,5-dimethylphenyl)-1,6-dimethyl-3-phenyl-4,5-dihydropyrazolo[5,4-b]pyridine-5-carboxylate (PubChem CID 54326705) has the molecular formula C25H27N3O2 and a molecular weight of 401.51 g/mol. Its IUPAC name is ethyl 4-(2,5-dimethylphenyl)-1,6-dimethyl-3-phenyl-4,5-dihydropyrazolo[5,4-b]pyridine-5-carboxylate.

Molecular Properties

Compound Nameethyl 4-(2,5-dimethylphenyl)-1,6-dimethyl-3-phenyl-4,5-dihydropyrazolo[5,4-b]pyridine-5-carboxylate
PubChem CID54326705
Molecular FormulaC25H27N3O2
Molecular Weight401.51 g/mol
Exact Mass401.21
IUPAC Nameethyl 4-(2,5-dimethylphenyl)-1,6-dimethyl-3-phenyl-4,5-dihydropyrazolo[5,4-b]pyridine-5-carboxylate
SMILESCCOC(=O)C1C(C)=Nc2c(c(-c3ccccc3)nn2C)C1c1cc(C)ccc1C
InChIInChI=1S/C25H27N3O2/c1-6-30-25(29)20-17(4)26-24-22(21(20)19-14-15(2)12-13-16(19)3)23(27-28(24)5)18-10-8-7-9-11-18/h7-14,20-21H,6H2,1-5H3
InChIKeySVLPQNMJHGNEBV-UHFFFAOYSA-N
XLogP5.12
TPSA56.48 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500401.51
LogP ≤ 55.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of ethyl 4-(2,5-dimethylphenyl)-1,6-dimethyl-3-phenyl-4,5-dihydropyrazolo[5,4-b]pyridine-5-carboxylate?
The IUPAC name of ethyl 4-(2,5-dimethylphenyl)-1,6-dimethyl-3-phenyl-4,5-dihydropyrazolo[5,4-b]pyridine-5-carboxylate (CID 54326705) is ethyl 4-(2,5-dimethylphenyl)-1,6-dimethyl-3-phenyl-4,5-dihydropyrazolo[5,4-b]pyridine-5-carboxylate.
What is the SMILES notation for ethyl 4-(2,5-dimethylphenyl)-1,6-dimethyl-3-phenyl-4,5-dihydropyrazolo[5,4-b]pyridine-5-carboxylate?
The canonical SMILES for ethyl 4-(2,5-dimethylphenyl)-1,6-dimethyl-3-phenyl-4,5-dihydropyrazolo[5,4-b]pyridine-5-carboxylate is CCOC(=O)C1C(C)=Nc2c(c(-c3ccccc3)nn2C)C1c1cc(C)ccc1C.
What is the InChIKey of ethyl 4-(2,5-dimethylphenyl)-1,6-dimethyl-3-phenyl-4,5-dihydropyrazolo[5,4-b]pyridine-5-carboxylate?
The InChIKey is SVLPQNMJHGNEBV-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27N3O2/c1-6-30-25(29)20-17(4)26-24-22(21(20)19-14-15(2)12-13-16(19)3)23(27-28(24)5)18-10-8-7-9-11-18/h7-14,20-21H,6H2,1-5H3.
What are the key properties of ethyl 4-(2,5-dimethylphenyl)-1,6-dimethyl-3-phenyl-4,5-dihydropyrazolo[5,4-b]pyridine-5-carboxylate?
ethyl 4-(2,5-dimethylphenyl)-1,6-dimethyl-3-phenyl-4,5-dihydropyrazolo[5,4-b]pyridine-5-carboxylate has a molecular weight of 401.51 g/mol, XLogP of 5.12, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-(2,5-dimethylphenyl)-1,6-dimethyl-3-phenyl-4,5-dihydropyrazolo[5,4-b]pyridine-5-carboxylate is sourced from PubChem (CID 54326705), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).