8-[2-acetyl-3-(4-methylsulfanylphenyl)-3,4-dihydropyrazol-5-yl]-7-methoxychromen-2-one

C22H20N2O4S — CID 118725777

IUPAC8-[2-acetyl-3-(4-methylsulfanylphenyl)-3,4-dihydropyrazol-5-yl]-7-methoxychromen-2-one
SMILESCOc1ccc2ccc(=O)oc2c1C1=NN(C(C)=O)C(c2ccc(SC)cc2)C1
InChIInChI=1S/C22H20N2O4S/c1-13(25)24-18(14-4-8-16(29-3)9-5-14)12-17(23-24)21-19(27-2)10-6-15-7-11-20(26)28-22(15)21/h4-11,18H,12H2,1-3H3
InChIKeyJISKGFADZIQAJM-UHFFFAOYSA-N
MW408.48 g/mol
LogP4.22
Rot. Bonds4

About 8-[2-acetyl-3-(4-methylsulfanylphenyl)-3,4-dihydropyrazol-5-yl]-7-methoxychromen-2-one

8-[2-acetyl-3-(4-methylsulfanylphenyl)-3,4-dihydropyrazol-5-yl]-7-methoxychromen-2-one (PubChem CID 118725777) has the molecular formula C22H20N2O4S and a molecular weight of 408.48 g/mol. Its IUPAC name is 8-[2-acetyl-3-(4-methylsulfanylphenyl)-3,4-dihydropyrazol-5-yl]-7-methoxychromen-2-one.

Molecular Properties

Compound Name8-[2-acetyl-3-(4-methylsulfanylphenyl)-3,4-dihydropyrazol-5-yl]-7-methoxychromen-2-one
PubChem CID118725777
Molecular FormulaC22H20N2O4S
Molecular Weight408.48 g/mol
Exact Mass408.11
IUPAC Name8-[2-acetyl-3-(4-methylsulfanylphenyl)-3,4-dihydropyrazol-5-yl]-7-methoxychromen-2-one
SMILESCOc1ccc2ccc(=O)oc2c1C1=NN(C(C)=O)C(c2ccc(SC)cc2)C1
InChIInChI=1S/C22H20N2O4S/c1-13(25)24-18(14-4-8-16(29-3)9-5-14)12-17(23-24)21-19(27-2)10-6-15-7-11-20(26)28-22(15)21/h4-11,18H,12H2,1-3H3
InChIKeyJISKGFADZIQAJM-UHFFFAOYSA-N
XLogP4.22
TPSA72.11 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.48
LogP ≤ 54.22
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

5-(7-methoxy-2-oxochromen-8-yl)-3-(4-methylsulfanylphenyl)-3,4-dihydropyrazole-2-carboxamide
CID 118725782
8-[2-(4-chlorophenyl)sulfonyl-3-(4-methylsulfanylphenyl)-3,4-dihydropyrazol-5-yl]-7-methoxychromen-2-one
CID 71574973
8-[2-(4-chlorophenyl)sulfonyl-3-(4-methylphenyl)-3,4-dihydropyrazol-5-yl]-7-methoxychromen-2-one
CID 71574879
4-[5-(7-methoxy-2-oxochromen-8-yl)-3-phenyl-3,4-dihydropyrazol-2-yl]benzenesulfonamide
CID 71574976
1-[(3S)-5-(3,4-dimethoxyphenyl)-3-(4-methylphenyl)-3,4-dihydropyrazol-2-yl]ethanone
CID 8007191
1-[(3R)-3-(3,4-dimethoxyphenyl)-5-(2-hydroxynaphthalen-1-yl)-3,4-dihydropyrazol-2-yl]ethanone
CID 136690179
1-[(3R)-3,5-bis(3,4-dimethoxyphenyl)-3,4-dihydropyrazol-2-yl]ethanone
CID 1145843
5-[(3S)-2-acetyl-3-(4-hydroxy-3-methoxyphenyl)-3,4-dihydropyrazol-5-yl]-6-hydroxy-1,3-dimethylpyrimidine-2,4-dione
CID 136830407
5-[(3S)-2-acetyl-3-(3,4-dimethoxyphenyl)-3,4-dihydropyrazol-5-yl]-6-hydroxy-1-methylpyrimidine-2,4-dione
CID 136805025
1-[(3R)-5-(2,5-dimethoxyphenyl)-3-(4-methylphenyl)-3,4-dihydropyrazol-2-yl]ethanone
CID 100766562
1-[3-(4-methylphenyl)-5-(3,4,5-trimethoxyphenyl)-3,4-dihydropyrazol-2-yl]ethanone
CID 75458792
1-[(3S)-5-(3,4-dimethoxyphenyl)-3-(4-ethylphenyl)-3,4-dihydropyrazol-2-yl]ethanone
CID 7165197

Frequently Asked Questions

What is the IUPAC name of 8-[2-acetyl-3-(4-methylsulfanylphenyl)-3,4-dihydropyrazol-5-yl]-7-methoxychromen-2-one?
The IUPAC name of 8-[2-acetyl-3-(4-methylsulfanylphenyl)-3,4-dihydropyrazol-5-yl]-7-methoxychromen-2-one (CID 118725777) is 8-[2-acetyl-3-(4-methylsulfanylphenyl)-3,4-dihydropyrazol-5-yl]-7-methoxychromen-2-one.
What is the SMILES notation for 8-[2-acetyl-3-(4-methylsulfanylphenyl)-3,4-dihydropyrazol-5-yl]-7-methoxychromen-2-one?
The canonical SMILES for 8-[2-acetyl-3-(4-methylsulfanylphenyl)-3,4-dihydropyrazol-5-yl]-7-methoxychromen-2-one is COc1ccc2ccc(=O)oc2c1C1=NN(C(C)=O)C(c2ccc(SC)cc2)C1.
What is the InChIKey of 8-[2-acetyl-3-(4-methylsulfanylphenyl)-3,4-dihydropyrazol-5-yl]-7-methoxychromen-2-one?
The InChIKey is JISKGFADZIQAJM-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20N2O4S/c1-13(25)24-18(14-4-8-16(29-3)9-5-14)12-17(23-24)21-19(27-2)10-6-15-7-11-20(26)28-22(15)21/h4-11,18H,12H2,1-3H3.
What are the key properties of 8-[2-acetyl-3-(4-methylsulfanylphenyl)-3,4-dihydropyrazol-5-yl]-7-methoxychromen-2-one?
8-[2-acetyl-3-(4-methylsulfanylphenyl)-3,4-dihydropyrazol-5-yl]-7-methoxychromen-2-one has a molecular weight of 408.48 g/mol, XLogP of 4.22, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[2-acetyl-3-(4-methylsulfanylphenyl)-3,4-dihydropyrazol-5-yl]-7-methoxychromen-2-one is sourced from PubChem (CID 118725777), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).