N-[3,5-dimethyl-1-(4-methylphenyl)pyrazol-4-yl]-2-(4-ethyl-2-oxochromen-7-yl)oxyacetamide

C25H25N3O4 — CID 39017642

IUPACN-[3,5-dimethyl-1-(4-methylphenyl)pyrazol-4-yl]-2-(4-ethyl-2-oxochromen-7-yl)oxyacetamide
SMILESCCc1cc(=O)oc2cc(OCC(=O)Nc3c(C)nn(-c4ccc(C)cc4)c3C)ccc12
InChIInChI=1S/C25H25N3O4/c1-5-18-12-24(30)32-22-13-20(10-11-21(18)22)31-14-23(29)26-25-16(3)27-28(17(25)4)19-8-6-15(2)7-9-19/h6-13H,5,14H2,1-4H3,(H,26,29)
InChIKeyRCVQULHXRXUYAL-UHFFFAOYSA-N
MW431.49 g/mol
LogP4.48
Rot. Bonds6

About N-[3,5-dimethyl-1-(4-methylphenyl)pyrazol-4-yl]-2-(4-ethyl-2-oxochromen-7-yl)oxyacetamide

N-[3,5-dimethyl-1-(4-methylphenyl)pyrazol-4-yl]-2-(4-ethyl-2-oxochromen-7-yl)oxyacetamide (PubChem CID 39017642) has the molecular formula C25H25N3O4 and a molecular weight of 431.49 g/mol. Its IUPAC name is N-[3,5-dimethyl-1-(4-methylphenyl)pyrazol-4-yl]-2-(4-ethyl-2-oxochromen-7-yl)oxyacetamide.

Molecular Properties

Compound NameN-[3,5-dimethyl-1-(4-methylphenyl)pyrazol-4-yl]-2-(4-ethyl-2-oxochromen-7-yl)oxyacetamide
PubChem CID39017642
Molecular FormulaC25H25N3O4
Molecular Weight431.49 g/mol
Exact Mass431.18
IUPAC NameN-[3,5-dimethyl-1-(4-methylphenyl)pyrazol-4-yl]-2-(4-ethyl-2-oxochromen-7-yl)oxyacetamide
SMILESCCc1cc(=O)oc2cc(OCC(=O)Nc3c(C)nn(-c4ccc(C)cc4)c3C)ccc12
InChIInChI=1S/C25H25N3O4/c1-5-18-12-24(30)32-22-13-20(10-11-21(18)22)31-14-23(29)26-25-16(3)27-28(17(25)4)19-8-6-15(2)7-9-19/h6-13H,5,14H2,1-4H3,(H,26,29)
InChIKeyRCVQULHXRXUYAL-UHFFFAOYSA-N
XLogP4.48
TPSA86.36 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.49
LogP ≤ 54.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

2-(4-ethyl-2-oxochromen-7-yl)oxy-N-(5-methyl-1,2-oxazol-3-yl)acetamide
CID 2695574
N-(2,6-dichlorophenyl)-2-(4-ethyl-2-oxochromen-7-yl)oxyacetamide
CID 41402685
N-[3,5-dimethyl-1-(4-methylphenyl)pyrazol-4-yl]-2-phenoxyacetamide
CID 42989450
N-(3,4-dimethylphenyl)-2-(4-ethyl-2-oxochromen-7-yl)oxyacetamide
CID 7699405
N-(2,6-dimethylphenyl)-2-(2-oxo-4-propylchromen-7-yl)oxyacetamide
CID 2196142
2-(4-ethyl-2-oxochromen-7-yl)oxy-N-(3-methoxyphenyl)acetamide
CID 7699419
N-(2-bromophenyl)-2-(4-ethyl-2-oxochromen-7-yl)oxyacetamide
CID 41402692
2-(4-ethyl-2-oxochromen-7-yl)oxy-N-(3-ethylphenyl)acetamide
CID 7699638
N-[(2R)-butan-2-yl]-2-(4-ethyl-2-oxochromen-7-yl)oxyacetamide
CID 7699693
N-(2,6-diethylphenyl)-2-[2-oxo-4-(trifluoromethyl)chromen-7-yl]oxyacetamide
CID 29405432
N'-[2-(4-methyl-2-oxochromen-7-yl)oxyacetyl]-2-(4-methylphenoxy)acetohydrazide
CID 19166677
2-(4-ethyl-2-oxochromen-7-yl)oxy-N-(propylcarbamoyl)acetamide
CID 41402767

Frequently Asked Questions

What is the IUPAC name of N-[3,5-dimethyl-1-(4-methylphenyl)pyrazol-4-yl]-2-(4-ethyl-2-oxochromen-7-yl)oxyacetamide?
The IUPAC name of N-[3,5-dimethyl-1-(4-methylphenyl)pyrazol-4-yl]-2-(4-ethyl-2-oxochromen-7-yl)oxyacetamide (CID 39017642) is N-[3,5-dimethyl-1-(4-methylphenyl)pyrazol-4-yl]-2-(4-ethyl-2-oxochromen-7-yl)oxyacetamide.
What is the SMILES notation for N-[3,5-dimethyl-1-(4-methylphenyl)pyrazol-4-yl]-2-(4-ethyl-2-oxochromen-7-yl)oxyacetamide?
The canonical SMILES for N-[3,5-dimethyl-1-(4-methylphenyl)pyrazol-4-yl]-2-(4-ethyl-2-oxochromen-7-yl)oxyacetamide is CCc1cc(=O)oc2cc(OCC(=O)Nc3c(C)nn(-c4ccc(C)cc4)c3C)ccc12.
What is the InChIKey of N-[3,5-dimethyl-1-(4-methylphenyl)pyrazol-4-yl]-2-(4-ethyl-2-oxochromen-7-yl)oxyacetamide?
The InChIKey is RCVQULHXRXUYAL-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25N3O4/c1-5-18-12-24(30)32-22-13-20(10-11-21(18)22)31-14-23(29)26-25-16(3)27-28(17(25)4)19-8-6-15(2)7-9-19/h6-13H,5,14H2,1-4H3,(H,26,29).
What are the key properties of N-[3,5-dimethyl-1-(4-methylphenyl)pyrazol-4-yl]-2-(4-ethyl-2-oxochromen-7-yl)oxyacetamide?
N-[3,5-dimethyl-1-(4-methylphenyl)pyrazol-4-yl]-2-(4-ethyl-2-oxochromen-7-yl)oxyacetamide has a molecular weight of 431.49 g/mol, XLogP of 4.48, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3,5-dimethyl-1-(4-methylphenyl)pyrazol-4-yl]-2-(4-ethyl-2-oxochromen-7-yl)oxyacetamide is sourced from PubChem (CID 39017642), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).