7-[2-(3,5-dimethylpyrazol-1-yl)-2-oxoethoxy]-8-methyl-4-propylchromen-2-one

C20H22N2O4 — CID 46933631

IUPAC7-[2-(3,5-dimethylpyrazol-1-yl)-2-oxoethoxy]-8-methyl-4-propylchromen-2-one
SMILESCCCc1cc(=O)oc2c(C)c(OCC(=O)n3nc(C)cc3C)ccc12
InChIInChI=1S/C20H22N2O4/c1-5-6-15-10-19(24)26-20-14(4)17(8-7-16(15)20)25-11-18(23)22-13(3)9-12(2)21-22/h7-10H,5-6,11H2,1-4H3
InChIKeySWWGDJIDMWSKNK-UHFFFAOYSA-N
MW354.41 g/mol
LogP3.59
Rot. Bonds5

About 7-[2-(3,5-dimethylpyrazol-1-yl)-2-oxoethoxy]-8-methyl-4-propylchromen-2-one

7-[2-(3,5-dimethylpyrazol-1-yl)-2-oxoethoxy]-8-methyl-4-propylchromen-2-one (PubChem CID 46933631) has the molecular formula C20H22N2O4 and a molecular weight of 354.41 g/mol. Its IUPAC name is 7-[2-(3,5-dimethylpyrazol-1-yl)-2-oxoethoxy]-8-methyl-4-propylchromen-2-one.

Molecular Properties

Compound Name7-[2-(3,5-dimethylpyrazol-1-yl)-2-oxoethoxy]-8-methyl-4-propylchromen-2-one
PubChem CID46933631
Molecular FormulaC20H22N2O4
Molecular Weight354.41 g/mol
Exact Mass354.16
IUPAC Name7-[2-(3,5-dimethylpyrazol-1-yl)-2-oxoethoxy]-8-methyl-4-propylchromen-2-one
SMILESCCCc1cc(=O)oc2c(C)c(OCC(=O)n3nc(C)cc3C)ccc12
InChIInChI=1S/C20H22N2O4/c1-5-6-15-10-19(24)26-20-14(4)17(8-7-16(15)20)25-11-18(23)22-13(3)9-12(2)21-22/h7-10H,5-6,11H2,1-4H3
InChIKeySWWGDJIDMWSKNK-UHFFFAOYSA-N
XLogP3.59
TPSA74.33 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.41
LogP ≤ 53.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

1-(3,5-Dimethylpyrazol-1-yl)-2-(2-methylphenoxy)ethanone
CID 730205
1-[(2,6-dimethylphenoxy)acetyl]-3,5-dimethyl-1H-pyrazole
CID 969139
2-(2,4-Dimethyl-phenoxy)-1-(3,5-dimethyl-pyrazol-1-yl)-ethanone
CID 1090340
7-[2-(3,5-Dimethylpyrazol-1-yl)-2-oxoethoxy]-8-methyl-4-phenylchromen-2-one
CID 46933629
7-[2-(3,5-Dimethylpyrazol-1-yl)-2-oxoethoxy]-4-propylchromen-2-one
CID 46933630
1-(3,5-Dimethyl-1H-pyrazol-1-yl)-2-(4-methylphenoxy)ethan-1-one
CID 755798
7-[(2R)-2-hydroxy-3-(3,4,5-trimethylpyrazol-1-yl)propoxy]-4-methylchromen-2-one
CID 7421245
7-[2-[4-[(2,4-Dimethylphenyl)diazenyl]-3,5-dimethylpyrazol-1-yl]-2-oxoethoxy]-4-methylchromen-2-one
CID 44513345
7-[2-[3,5-Dimethyl-4-[(4-nitrophenyl)diazenyl]pyrazol-1-yl]-2-oxoethoxy]-4-methylchromen-2-one
CID 44513346
7-[2-[3,5-Dimethyl-4-[(3-nitrophenyl)diazenyl]pyrazol-1-yl]-2-oxoethoxy]-4-methylchromen-2-one
CID 44513662
7-[2-[4-[(4-Bromophenyl)diazenyl]-3,5-dimethylpyrazol-1-yl]-2-oxoethoxy]-4-methylchromen-2-one
CID 44513982
7-[2-[4-[(4-Chlorophenyl)diazenyl]-3,5-dimethylpyrazol-1-yl]-2-oxoethoxy]-4-methylchromen-2-one
CID 44513983

Frequently Asked Questions

What is the IUPAC name of 7-[2-(3,5-dimethylpyrazol-1-yl)-2-oxoethoxy]-8-methyl-4-propylchromen-2-one?
The IUPAC name of 7-[2-(3,5-dimethylpyrazol-1-yl)-2-oxoethoxy]-8-methyl-4-propylchromen-2-one (CID 46933631) is 7-[2-(3,5-dimethylpyrazol-1-yl)-2-oxoethoxy]-8-methyl-4-propylchromen-2-one.
What is the SMILES notation for 7-[2-(3,5-dimethylpyrazol-1-yl)-2-oxoethoxy]-8-methyl-4-propylchromen-2-one?
The canonical SMILES for 7-[2-(3,5-dimethylpyrazol-1-yl)-2-oxoethoxy]-8-methyl-4-propylchromen-2-one is CCCc1cc(=O)oc2c(C)c(OCC(=O)n3nc(C)cc3C)ccc12.
What is the InChIKey of 7-[2-(3,5-dimethylpyrazol-1-yl)-2-oxoethoxy]-8-methyl-4-propylchromen-2-one?
The InChIKey is SWWGDJIDMWSKNK-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22N2O4/c1-5-6-15-10-19(24)26-20-14(4)17(8-7-16(15)20)25-11-18(23)22-13(3)9-12(2)21-22/h7-10H,5-6,11H2,1-4H3.
What are the key properties of 7-[2-(3,5-dimethylpyrazol-1-yl)-2-oxoethoxy]-8-methyl-4-propylchromen-2-one?
7-[2-(3,5-dimethylpyrazol-1-yl)-2-oxoethoxy]-8-methyl-4-propylchromen-2-one has a molecular weight of 354.41 g/mol, XLogP of 3.59, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[2-(3,5-dimethylpyrazol-1-yl)-2-oxoethoxy]-8-methyl-4-propylchromen-2-one is sourced from PubChem (CID 46933631), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).