3-[6-ethoxy-3,4-dimethyl-1-(4-methylphenyl)pyrazolo[5,4-b]pyridin-5-yl]-N-[(3-methoxyphenyl)methyl]propanamide

C28H32N4O3 — CID 50796184

IUPAC3-[6-ethoxy-3,4-dimethyl-1-(4-methylphenyl)pyrazolo[5,4-b]pyridin-5-yl]-N-[(3-methoxyphenyl)methyl]propanamide
SMILESCCOc1nc2c(c(C)nn2-c2ccc(C)cc2)c(C)c1CCC(=O)NCc1cccc(OC)c1
InChIInChI=1S/C28H32N4O3/c1-6-35-28-24(14-15-25(33)29-17-21-8-7-9-23(16-21)34-5)19(3)26-20(4)31-32(27(26)30-28)22-12-10-18(2)11-13-22/h7-13,16H,6,14-15,17H2,1-5H3,(H,29,33)
InChIKeyOSWPDAOXZBNQLQ-UHFFFAOYSA-N
MW472.59 g/mol
LogP5.00
Rot. Bonds9

About 3-[6-ethoxy-3,4-dimethyl-1-(4-methylphenyl)pyrazolo[5,4-b]pyridin-5-yl]-N-[(3-methoxyphenyl)methyl]propanamide

3-[6-ethoxy-3,4-dimethyl-1-(4-methylphenyl)pyrazolo[5,4-b]pyridin-5-yl]-N-[(3-methoxyphenyl)methyl]propanamide (PubChem CID 50796184) has the molecular formula C28H32N4O3 and a molecular weight of 472.59 g/mol. Its IUPAC name is 3-[6-ethoxy-3,4-dimethyl-1-(4-methylphenyl)pyrazolo[5,4-b]pyridin-5-yl]-N-[(3-methoxyphenyl)methyl]propanamide.

Molecular Properties

Compound Name3-[6-ethoxy-3,4-dimethyl-1-(4-methylphenyl)pyrazolo[5,4-b]pyridin-5-yl]-N-[(3-methoxyphenyl)methyl]propanamide
PubChem CID50796184
Molecular FormulaC28H32N4O3
Molecular Weight472.59 g/mol
Exact Mass472.25
IUPAC Name3-[6-ethoxy-3,4-dimethyl-1-(4-methylphenyl)pyrazolo[5,4-b]pyridin-5-yl]-N-[(3-methoxyphenyl)methyl]propanamide
SMILESCCOc1nc2c(c(C)nn2-c2ccc(C)cc2)c(C)c1CCC(=O)NCc1cccc(OC)c1
InChIInChI=1S/C28H32N4O3/c1-6-35-28-24(14-15-25(33)29-17-21-8-7-9-23(16-21)34-5)19(3)26-20(4)31-32(27(26)30-28)22-12-10-18(2)11-13-22/h7-13,16H,6,14-15,17H2,1-5H3,(H,29,33)
InChIKeyOSWPDAOXZBNQLQ-UHFFFAOYSA-N
XLogP5.00
TPSA78.27 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500472.59
LogP ≤ 55.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-[6-ethoxy-3,4-dimethyl-1-(4-methylphenyl)pyrazolo[5,4-b]pyridin-5-yl]-N-[(3-methoxyphenyl)methyl]propanamide?
The IUPAC name of 3-[6-ethoxy-3,4-dimethyl-1-(4-methylphenyl)pyrazolo[5,4-b]pyridin-5-yl]-N-[(3-methoxyphenyl)methyl]propanamide (CID 50796184) is 3-[6-ethoxy-3,4-dimethyl-1-(4-methylphenyl)pyrazolo[5,4-b]pyridin-5-yl]-N-[(3-methoxyphenyl)methyl]propanamide.
What is the SMILES notation for 3-[6-ethoxy-3,4-dimethyl-1-(4-methylphenyl)pyrazolo[5,4-b]pyridin-5-yl]-N-[(3-methoxyphenyl)methyl]propanamide?
The canonical SMILES for 3-[6-ethoxy-3,4-dimethyl-1-(4-methylphenyl)pyrazolo[5,4-b]pyridin-5-yl]-N-[(3-methoxyphenyl)methyl]propanamide is CCOc1nc2c(c(C)nn2-c2ccc(C)cc2)c(C)c1CCC(=O)NCc1cccc(OC)c1.
What is the InChIKey of 3-[6-ethoxy-3,4-dimethyl-1-(4-methylphenyl)pyrazolo[5,4-b]pyridin-5-yl]-N-[(3-methoxyphenyl)methyl]propanamide?
The InChIKey is OSWPDAOXZBNQLQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H32N4O3/c1-6-35-28-24(14-15-25(33)29-17-21-8-7-9-23(16-21)34-5)19(3)26-20(4)31-32(27(26)30-28)22-12-10-18(2)11-13-22/h7-13,16H,6,14-15,17H2,1-5H3,(H,29,33).
What are the key properties of 3-[6-ethoxy-3,4-dimethyl-1-(4-methylphenyl)pyrazolo[5,4-b]pyridin-5-yl]-N-[(3-methoxyphenyl)methyl]propanamide?
3-[6-ethoxy-3,4-dimethyl-1-(4-methylphenyl)pyrazolo[5,4-b]pyridin-5-yl]-N-[(3-methoxyphenyl)methyl]propanamide has a molecular weight of 472.59 g/mol, XLogP of 5.00, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[6-ethoxy-3,4-dimethyl-1-(4-methylphenyl)pyrazolo[5,4-b]pyridin-5-yl]-N-[(3-methoxyphenyl)methyl]propanamide is sourced from PubChem (CID 50796184), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).