N-[2-(3,4-diethoxyphenyl)ethyl]-2-(8-methyl-4-oxochromeno[3,4-d]pyrazol-1-yl)acetamide

C25H27N3O5 — CID 20867825

IUPACN-[2-(3,4-diethoxyphenyl)ethyl]-2-(8-methyl-4-oxochromeno[3,4-d]pyrazol-1-yl)acetamide
SMILESCCOc1ccc(CCNC(=O)Cn2ncc3c(=O)oc4ccc(C)cc4c32)cc1OCC
InChIInChI=1S/C25H27N3O5/c1-4-31-21-9-7-17(13-22(21)32-5-2)10-11-26-23(29)15-28-24-18-12-16(3)6-8-20(18)33-25(30)19(24)14-27-28/h6-9,12-14H,4-5,10-11,15H2,1-3H3,(H,26,29)
InChIKeyJQQBNXUMQNAQTE-UHFFFAOYSA-N
MW449.51 g/mol
LogP3.61
Rot. Bonds9

About N-[2-(3,4-diethoxyphenyl)ethyl]-2-(8-methyl-4-oxochromeno[3,4-d]pyrazol-1-yl)acetamide

N-[2-(3,4-diethoxyphenyl)ethyl]-2-(8-methyl-4-oxochromeno[3,4-d]pyrazol-1-yl)acetamide (PubChem CID 20867825) has the molecular formula C25H27N3O5 and a molecular weight of 449.51 g/mol. Its IUPAC name is N-[2-(3,4-diethoxyphenyl)ethyl]-2-(8-methyl-4-oxochromeno[3,4-d]pyrazol-1-yl)acetamide.

Molecular Properties

Compound NameN-[2-(3,4-diethoxyphenyl)ethyl]-2-(8-methyl-4-oxochromeno[3,4-d]pyrazol-1-yl)acetamide
PubChem CID20867825
Molecular FormulaC25H27N3O5
Molecular Weight449.51 g/mol
Exact Mass449.20
IUPAC NameN-[2-(3,4-diethoxyphenyl)ethyl]-2-(8-methyl-4-oxochromeno[3,4-d]pyrazol-1-yl)acetamide
SMILESCCOc1ccc(CCNC(=O)Cn2ncc3c(=O)oc4ccc(C)cc4c32)cc1OCC
InChIInChI=1S/C25H27N3O5/c1-4-31-21-9-7-17(13-22(21)32-5-2)10-11-26-23(29)15-28-24-18-12-16(3)6-8-20(18)33-25(30)19(24)14-27-28/h6-9,12-14H,4-5,10-11,15H2,1-3H3,(H,26,29)
InChIKeyJQQBNXUMQNAQTE-UHFFFAOYSA-N
XLogP3.61
TPSA95.59 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.51
LogP ≤ 53.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cumarine', 'substructure': 'N/A'}

Analyze N-[2-(3,4-diethoxyphenyl)ethyl]-2-(8-methyl-4-oxochromeno[3,4-d]pyrazol-1-yl)acetamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-[2-[benzyl(methyl)amino]ethyl]-2-(8-methyl-4-oxochromeno[3,4-d]pyrazol-1-yl)acetamide
CID 20867860
N-(4-fluorophenyl)-2-(8-methyl-4-oxochromeno[3,4-d]pyrazol-1-yl)acetamide
CID 20867736
N-ethyl-N-(2-ethylphenyl)-2-(8-methyl-4-oxochromeno[3,4-d]pyrazol-1-yl)acetamide
CID 20867891
2-(8-methyl-4-oxochromeno[3,4-d]pyrazol-1-yl)-N-(4-sulfamoylphenyl)acetamide
CID 20867873
N-[3-(N-ethyl-3-methylanilino)propyl]-2-(4-oxochromeno[3,4-d]pyrazol-1-yl)acetamide
CID 5307131
N-[2-(3,4-diethoxyphenyl)ethyl]-2-(6-methyl-3-oxo-1,4-benzoxazin-4-yl)acetamide
CID 23410820
N-(4-methyl-2-pyridinyl)-2-(4-oxochromeno[3,4-d]pyrazol-1-yl)acetamide
CID 20855542
N-[2-(3,4-diethoxyphenyl)ethyl]-2-(2-oxo-3H-1,4-benzoxazin-4-yl)acetamide
CID 39061119
N-[2-(3,4-diethoxyphenyl)ethyl]-2-methylsulfanylacetamide
CID 112763526
ethyl 2-[2-[2-(3,4-diethoxyphenyl)ethylamino]-2-oxoethyl]-3-oxo-7,8-dihydro-5H-pyrido[4,3-c]pyridazine-6-carboxylate
CID 83273681
N-[2-(3,4-diethoxyphenyl)ethyl]-2-[3-[(3-methylphenyl)methyl]-2-oxoimidazolidin-1-yl]acetamide
CID 20851373
2-[3-[2-(3,4-diethoxyphenyl)ethylamino]-3-oxopropyl]pyrazole-3-carboxylic acid
CID 19492161

Frequently Asked Questions

What is the IUPAC name of N-[2-(3,4-diethoxyphenyl)ethyl]-2-(8-methyl-4-oxochromeno[3,4-d]pyrazol-1-yl)acetamide?
The IUPAC name of N-[2-(3,4-diethoxyphenyl)ethyl]-2-(8-methyl-4-oxochromeno[3,4-d]pyrazol-1-yl)acetamide (CID 20867825) is N-[2-(3,4-diethoxyphenyl)ethyl]-2-(8-methyl-4-oxochromeno[3,4-d]pyrazol-1-yl)acetamide.
What is the SMILES notation for N-[2-(3,4-diethoxyphenyl)ethyl]-2-(8-methyl-4-oxochromeno[3,4-d]pyrazol-1-yl)acetamide?
The canonical SMILES for N-[2-(3,4-diethoxyphenyl)ethyl]-2-(8-methyl-4-oxochromeno[3,4-d]pyrazol-1-yl)acetamide is CCOc1ccc(CCNC(=O)Cn2ncc3c(=O)oc4ccc(C)cc4c32)cc1OCC.
What is the InChIKey of N-[2-(3,4-diethoxyphenyl)ethyl]-2-(8-methyl-4-oxochromeno[3,4-d]pyrazol-1-yl)acetamide?
The InChIKey is JQQBNXUMQNAQTE-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27N3O5/c1-4-31-21-9-7-17(13-22(21)32-5-2)10-11-26-23(29)15-28-24-18-12-16(3)6-8-20(18)33-25(30)19(24)14-27-28/h6-9,12-14H,4-5,10-11,15H2,1-3H3,(H,26,29).
What are the key properties of N-[2-(3,4-diethoxyphenyl)ethyl]-2-(8-methyl-4-oxochromeno[3,4-d]pyrazol-1-yl)acetamide?
N-[2-(3,4-diethoxyphenyl)ethyl]-2-(8-methyl-4-oxochromeno[3,4-d]pyrazol-1-yl)acetamide has a molecular weight of 449.51 g/mol, XLogP of 3.61, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(3,4-diethoxyphenyl)ethyl]-2-(8-methyl-4-oxochromeno[3,4-d]pyrazol-1-yl)acetamide is sourced from PubChem (CID 20867825), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).