ethyl 4-[7-(3,5-dimethyl-1H-pyrazol-4-yl)-4-methyl-2-oxochromen-3-yl]benzoate

C24H22N2O4 — CID 139664093

IUPACethyl 4-[7-(3,5-dimethyl-1H-pyrazol-4-yl)-4-methyl-2-oxochromen-3-yl]benzoate
SMILESCCOC(=O)c1ccc(-c2c(C)c3ccc(-c4c(C)n[nH]c4C)cc3oc2=O)cc1
InChIInChI=1S/C24H22N2O4/c1-5-29-23(27)17-8-6-16(7-9-17)21-13(2)19-11-10-18(12-20(19)30-24(21)28)22-14(3)25-26-15(22)4/h6-12H,5H2,1-4H3,(H,25,26)
InChIKeyCCAQLWPMSPLYKX-UHFFFAOYSA-N
MW402.45 g/mol
LogP4.95
Rot. Bonds4

About ethyl 4-[7-(3,5-dimethyl-1H-pyrazol-4-yl)-4-methyl-2-oxochromen-3-yl]benzoate

ethyl 4-[7-(3,5-dimethyl-1H-pyrazol-4-yl)-4-methyl-2-oxochromen-3-yl]benzoate (PubChem CID 139664093) has the molecular formula C24H22N2O4 and a molecular weight of 402.45 g/mol. Its IUPAC name is ethyl 4-[7-(3,5-dimethyl-1H-pyrazol-4-yl)-4-methyl-2-oxochromen-3-yl]benzoate.

Molecular Properties

Compound Nameethyl 4-[7-(3,5-dimethyl-1H-pyrazol-4-yl)-4-methyl-2-oxochromen-3-yl]benzoate
PubChem CID139664093
Molecular FormulaC24H22N2O4
Molecular Weight402.45 g/mol
Exact Mass402.16
IUPAC Nameethyl 4-[7-(3,5-dimethyl-1H-pyrazol-4-yl)-4-methyl-2-oxochromen-3-yl]benzoate
SMILESCCOC(=O)c1ccc(-c2c(C)c3ccc(-c4c(C)n[nH]c4C)cc3oc2=O)cc1
InChIInChI=1S/C24H22N2O4/c1-5-29-23(27)17-8-6-16(7-9-17)21-13(2)19-11-10-18(12-20(19)30-24(21)28)22-14(3)25-26-15(22)4/h6-12H,5H2,1-4H3,(H,25,26)
InChIKeyCCAQLWPMSPLYKX-UHFFFAOYSA-N
XLogP4.95
TPSA85.19 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.45
LogP ≤ 54.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze ethyl 4-[7-(3,5-dimethyl-1H-pyrazol-4-yl)-4-methyl-2-oxochromen-3-yl]benzoate 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

ethyl 4-[5-methyl-3-(4-methylphenyl)-1H-pyrazol-4-yl]benzoate
CID 135064894
ethyl 4-[7-(diethylamino)-3-formyl-2-oxochromen-4-yl]benzoate
CID 86272186
[3-(4-methoxyphenyl)-4-methyl-2-oxochromen-7-yl] 4-chlorobenzoate
CID 44963557
7-hydroxy-3-(4-hydroxyphenyl)-4-methylchromen-2-one
CID 10221024
methyl 2-[3-(4-methoxyphenyl)-4-methyl-2-oxochromen-7-yl]oxyacetate
CID 7198355
3-(4-aminophenyl)-7-(diethylamino)-4-methylchromen-2-one
CID 659315
ethyl 7-amino-3-methyl-2-oxochromene-4-carboxylate
CID 141118474
7-[2-(4-chlorophenyl)-2-oxoethoxy]-3-(3,4-dimethoxyphenyl)-4-methylchromen-2-one
CID 44963485
ethyl 8-bromo-4-oxo-2H-chromeno[3,4-c]pyrazole-1-carboxylate
CID 44515220
ethyl 4-(4-trimethylsilylphenyl)benzoate
CID 162408252
6-O-ethyl 7-O-methyl 2-oxo-3,4-diphenylchromene-6,7-dicarboxylate
CID 134912171
ethyl 7-hydroxy-3-(4-hydroxyphenyl)-4-oxochromene-2-carboxylate
CID 15486887

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[7-(3,5-dimethyl-1H-pyrazol-4-yl)-4-methyl-2-oxochromen-3-yl]benzoate?
The IUPAC name of ethyl 4-[7-(3,5-dimethyl-1H-pyrazol-4-yl)-4-methyl-2-oxochromen-3-yl]benzoate (CID 139664093) is ethyl 4-[7-(3,5-dimethyl-1H-pyrazol-4-yl)-4-methyl-2-oxochromen-3-yl]benzoate.
What is the SMILES notation for ethyl 4-[7-(3,5-dimethyl-1H-pyrazol-4-yl)-4-methyl-2-oxochromen-3-yl]benzoate?
The canonical SMILES for ethyl 4-[7-(3,5-dimethyl-1H-pyrazol-4-yl)-4-methyl-2-oxochromen-3-yl]benzoate is CCOC(=O)c1ccc(-c2c(C)c3ccc(-c4c(C)n[nH]c4C)cc3oc2=O)cc1.
What is the InChIKey of ethyl 4-[7-(3,5-dimethyl-1H-pyrazol-4-yl)-4-methyl-2-oxochromen-3-yl]benzoate?
The InChIKey is CCAQLWPMSPLYKX-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H22N2O4/c1-5-29-23(27)17-8-6-16(7-9-17)21-13(2)19-11-10-18(12-20(19)30-24(21)28)22-14(3)25-26-15(22)4/h6-12H,5H2,1-4H3,(H,25,26).
What are the key properties of ethyl 4-[7-(3,5-dimethyl-1H-pyrazol-4-yl)-4-methyl-2-oxochromen-3-yl]benzoate?
ethyl 4-[7-(3,5-dimethyl-1H-pyrazol-4-yl)-4-methyl-2-oxochromen-3-yl]benzoate has a molecular weight of 402.45 g/mol, XLogP of 4.95, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[7-(3,5-dimethyl-1H-pyrazol-4-yl)-4-methyl-2-oxochromen-3-yl]benzoate is sourced from PubChem (CID 139664093), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).