N-(5-chloro-2,4-dimethoxyphenyl)-2-(8-methyl-4-oxochromeno[3,4-d]pyrazol-1-yl)acetamide

C21H18ClN3O5 — CID 20867752

IUPACN-(5-chloro-2,4-dimethoxyphenyl)-2-(8-methyl-4-oxochromeno[3,4-d]pyrazol-1-yl)acetamide
SMILESCOc1cc(OC)c(NC(=O)Cn2ncc3c(=O)oc4ccc(C)cc4c32)cc1Cl
InChIInChI=1S/C21H18ClN3O5/c1-11-4-5-16-12(6-11)20-13(21(27)30-16)9-23-25(20)10-19(26)24-15-7-14(22)17(28-2)8-18(15)29-3/h4-9H,10H2,1-3H3,(H,24,26)
InChIKeyQBSXOABSIHWPJQ-UHFFFAOYSA-N
MW427.84 g/mol
LogP3.76
Rot. Bonds5

About N-(5-chloro-2,4-dimethoxyphenyl)-2-(8-methyl-4-oxochromeno[3,4-d]pyrazol-1-yl)acetamide

N-(5-chloro-2,4-dimethoxyphenyl)-2-(8-methyl-4-oxochromeno[3,4-d]pyrazol-1-yl)acetamide (PubChem CID 20867752) has the molecular formula C21H18ClN3O5 and a molecular weight of 427.84 g/mol. Its IUPAC name is N-(5-chloro-2,4-dimethoxyphenyl)-2-(8-methyl-4-oxochromeno[3,4-d]pyrazol-1-yl)acetamide.

Molecular Properties

Compound NameN-(5-chloro-2,4-dimethoxyphenyl)-2-(8-methyl-4-oxochromeno[3,4-d]pyrazol-1-yl)acetamide
PubChem CID20867752
Molecular FormulaC21H18ClN3O5
Molecular Weight427.84 g/mol
Exact Mass427.09
IUPAC NameN-(5-chloro-2,4-dimethoxyphenyl)-2-(8-methyl-4-oxochromeno[3,4-d]pyrazol-1-yl)acetamide
SMILESCOc1cc(OC)c(NC(=O)Cn2ncc3c(=O)oc4ccc(C)cc4c32)cc1Cl
InChIInChI=1S/C21H18ClN3O5/c1-11-4-5-16-12(6-11)20-13(21(27)30-16)9-23-25(20)10-19(26)24-15-7-14(22)17(28-2)8-18(15)29-3/h4-9H,10H2,1-3H3,(H,24,26)
InChIKeyQBSXOABSIHWPJQ-UHFFFAOYSA-N
XLogP3.76
TPSA95.59 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.84
LogP ≤ 53.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

N-(2-methoxyphenyl)-2-(8-methyl-4-oxochromeno[3,4-d]pyrazol-1-yl)acetamide
CID 20867735
2-(8-methyl-4-oxochromeno[3,4-d]pyrazol-1-yl)-N-(4-sulfamoylphenyl)acetamide
CID 20867873
N-(3,4-dimethoxyphenyl)-2-(4-oxochromeno[3,4-d]pyrazol-1-yl)acetamide
CID 20855479
N-[2-[benzyl(methyl)amino]ethyl]-2-(8-methyl-4-oxochromeno[3,4-d]pyrazol-1-yl)acetamide
CID 20867860
N-(2-methoxy-4-methylphenyl)-2-(4-oxocinnolin-1-yl)acetamide
CID 87028673
N-(3-chlorophenyl)-2-(4-oxochromeno[3,4-d]pyrazol-1-yl)acetamide
CID 6622016
N-(5-chloro-2,4-dimethoxyphenyl)-2-[4-methyl-4-(4-methylphenyl)-2,5-dioxoimidazolidin-1-yl]acetamide
CID 18292290
2-[5-(5-bromofuran-2-yl)-2-oxo-1,3,4-oxadiazol-3-yl]-N-(5-chloro-2,4-dimethoxyphenyl)acetamide
CID 3323079
N-(2,4-dimethoxyphenyl)-2-(8-methyl-4-oxo-5H-pyridazino[4,5-b]indol-3-yl)acetamide
CID 135550942
N-(5-chloro-2,4-dimethoxyphenyl)-2-(5-methyl-2-propan-2-ylphenoxy)acetamide
CID 1020008
N-(5-chloro-2,4-dimethoxyphenyl)-2-[[5-ethyl-1-(2-methylpropyl)pyrazol-4-yl]amino]acetamide
CID 126811465
N-(5-chloro-2,4-dimethoxyphenyl)-2,4-dimethylbenzamide
CID 925288

Frequently Asked Questions

What is the IUPAC name of N-(5-chloro-2,4-dimethoxyphenyl)-2-(8-methyl-4-oxochromeno[3,4-d]pyrazol-1-yl)acetamide?
The IUPAC name of N-(5-chloro-2,4-dimethoxyphenyl)-2-(8-methyl-4-oxochromeno[3,4-d]pyrazol-1-yl)acetamide (CID 20867752) is N-(5-chloro-2,4-dimethoxyphenyl)-2-(8-methyl-4-oxochromeno[3,4-d]pyrazol-1-yl)acetamide.
What is the SMILES notation for N-(5-chloro-2,4-dimethoxyphenyl)-2-(8-methyl-4-oxochromeno[3,4-d]pyrazol-1-yl)acetamide?
The canonical SMILES for N-(5-chloro-2,4-dimethoxyphenyl)-2-(8-methyl-4-oxochromeno[3,4-d]pyrazol-1-yl)acetamide is COc1cc(OC)c(NC(=O)Cn2ncc3c(=O)oc4ccc(C)cc4c32)cc1Cl.
What is the InChIKey of N-(5-chloro-2,4-dimethoxyphenyl)-2-(8-methyl-4-oxochromeno[3,4-d]pyrazol-1-yl)acetamide?
The InChIKey is QBSXOABSIHWPJQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18ClN3O5/c1-11-4-5-16-12(6-11)20-13(21(27)30-16)9-23-25(20)10-19(26)24-15-7-14(22)17(28-2)8-18(15)29-3/h4-9H,10H2,1-3H3,(H,24,26).
What are the key properties of N-(5-chloro-2,4-dimethoxyphenyl)-2-(8-methyl-4-oxochromeno[3,4-d]pyrazol-1-yl)acetamide?
N-(5-chloro-2,4-dimethoxyphenyl)-2-(8-methyl-4-oxochromeno[3,4-d]pyrazol-1-yl)acetamide has a molecular weight of 427.84 g/mol, XLogP of 3.76, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(5-chloro-2,4-dimethoxyphenyl)-2-(8-methyl-4-oxochromeno[3,4-d]pyrazol-1-yl)acetamide is sourced from PubChem (CID 20867752), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).