2-(6-chloro-3,4-dimethyl-2-oxochromen-7-yl)oxy-N-methyl-N-[(1,3,5-trimethylpyrazol-4-yl)methyl]acetamide

C21H24ClN3O4 — CID 171388942

IUPAC2-(6-chloro-3,4-dimethyl-2-oxochromen-7-yl)oxy-N-methyl-N-[(1,3,5-trimethylpyrazol-4-yl)methyl]acetamide
SMILESCc1nn(C)c(C)c1CN(C)C(=O)COc1cc2oc(=O)c(C)c(C)c2cc1Cl
InChIInChI=1S/C21H24ClN3O4/c1-11-12(2)21(27)29-18-8-19(17(22)7-15(11)18)28-10-20(26)24(5)9-16-13(3)23-25(6)14(16)4/h7-8H,9-10H2,1-6H3
InChIKeyRXEVHSXYDFMSPK-UHFFFAOYSA-N
MW417.89 g/mol
LogP3.45
Rot. Bonds5

About 2-(6-chloro-3,4-dimethyl-2-oxochromen-7-yl)oxy-N-methyl-N-[(1,3,5-trimethylpyrazol-4-yl)methyl]acetamide

2-(6-chloro-3,4-dimethyl-2-oxochromen-7-yl)oxy-N-methyl-N-[(1,3,5-trimethylpyrazol-4-yl)methyl]acetamide (PubChem CID 171388942) has the molecular formula C21H24ClN3O4 and a molecular weight of 417.89 g/mol. Its IUPAC name is 2-(6-chloro-3,4-dimethyl-2-oxochromen-7-yl)oxy-N-methyl-N-[(1,3,5-trimethylpyrazol-4-yl)methyl]acetamide.

Molecular Properties

Compound Name2-(6-chloro-3,4-dimethyl-2-oxochromen-7-yl)oxy-N-methyl-N-[(1,3,5-trimethylpyrazol-4-yl)methyl]acetamide
PubChem CID171388942
Molecular FormulaC21H24ClN3O4
Molecular Weight417.89 g/mol
Exact Mass417.15
IUPAC Name2-(6-chloro-3,4-dimethyl-2-oxochromen-7-yl)oxy-N-methyl-N-[(1,3,5-trimethylpyrazol-4-yl)methyl]acetamide
SMILESCc1nn(C)c(C)c1CN(C)C(=O)COc1cc2oc(=O)c(C)c(C)c2cc1Cl
InChIInChI=1S/C21H24ClN3O4/c1-11-12(2)21(27)29-18-8-19(17(22)7-15(11)18)28-10-20(26)24(5)9-16-13(3)23-25(6)14(16)4/h7-8H,9-10H2,1-6H3
InChIKeyRXEVHSXYDFMSPK-UHFFFAOYSA-N
XLogP3.45
TPSA77.57 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.89
LogP ≤ 53.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(6-chloro-3,4-dimethyl-2-oxochromen-7-yl)oxy-N-methyl-N-[(1,3,5-trimethylpyrazol-4-yl)methyl]acetamide?
The IUPAC name of 2-(6-chloro-3,4-dimethyl-2-oxochromen-7-yl)oxy-N-methyl-N-[(1,3,5-trimethylpyrazol-4-yl)methyl]acetamide (CID 171388942) is 2-(6-chloro-3,4-dimethyl-2-oxochromen-7-yl)oxy-N-methyl-N-[(1,3,5-trimethylpyrazol-4-yl)methyl]acetamide.
What is the SMILES notation for 2-(6-chloro-3,4-dimethyl-2-oxochromen-7-yl)oxy-N-methyl-N-[(1,3,5-trimethylpyrazol-4-yl)methyl]acetamide?
The canonical SMILES for 2-(6-chloro-3,4-dimethyl-2-oxochromen-7-yl)oxy-N-methyl-N-[(1,3,5-trimethylpyrazol-4-yl)methyl]acetamide is Cc1nn(C)c(C)c1CN(C)C(=O)COc1cc2oc(=O)c(C)c(C)c2cc1Cl.
What is the InChIKey of 2-(6-chloro-3,4-dimethyl-2-oxochromen-7-yl)oxy-N-methyl-N-[(1,3,5-trimethylpyrazol-4-yl)methyl]acetamide?
The InChIKey is RXEVHSXYDFMSPK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24ClN3O4/c1-11-12(2)21(27)29-18-8-19(17(22)7-15(11)18)28-10-20(26)24(5)9-16-13(3)23-25(6)14(16)4/h7-8H,9-10H2,1-6H3.
What are the key properties of 2-(6-chloro-3,4-dimethyl-2-oxochromen-7-yl)oxy-N-methyl-N-[(1,3,5-trimethylpyrazol-4-yl)methyl]acetamide?
2-(6-chloro-3,4-dimethyl-2-oxochromen-7-yl)oxy-N-methyl-N-[(1,3,5-trimethylpyrazol-4-yl)methyl]acetamide has a molecular weight of 417.89 g/mol, XLogP of 3.45, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(6-chloro-3,4-dimethyl-2-oxochromen-7-yl)oxy-N-methyl-N-[(1,3,5-trimethylpyrazol-4-yl)methyl]acetamide is sourced from PubChem (CID 171388942), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).