5-hydroxy-6-[(5S)-5-(4-methoxyphenyl)-4,5-dihydro-1H-pyrazol-3-yl]-4,7-dimethylchromen-2-one

C21H20N2O4 — CID 135933885

IUPAC5-hydroxy-6-[(5S)-5-(4-methoxyphenyl)-4,5-dihydro-1H-pyrazol-3-yl]-4,7-dimethylchromen-2-one
SMILESCOc1ccc([C@@H]2CC(c3c(C)cc4oc(=O)cc(C)c4c3O)=NN2)cc1
InChIInChI=1S/C21H20N2O4/c1-11-8-17-20(12(2)9-18(24)27-17)21(25)19(11)16-10-15(22-23-16)13-4-6-14(26-3)7-5-13/h4-9,15,22,25H,10H2,1-3H3/t15-/m0/s1
InChIKeyLGRQVGWHNWCEIE-HNNXBMFYSA-N
MW364.40 g/mol
LogP3.56
Rot. Bonds3

About 5-hydroxy-6-[(5S)-5-(4-methoxyphenyl)-4,5-dihydro-1H-pyrazol-3-yl]-4,7-dimethylchromen-2-one

5-hydroxy-6-[(5S)-5-(4-methoxyphenyl)-4,5-dihydro-1H-pyrazol-3-yl]-4,7-dimethylchromen-2-one (PubChem CID 135933885) has the molecular formula C21H20N2O4 and a molecular weight of 364.40 g/mol. Its IUPAC name is 5-hydroxy-6-[(5S)-5-(4-methoxyphenyl)-4,5-dihydro-1H-pyrazol-3-yl]-4,7-dimethylchromen-2-one.

Molecular Properties

Compound Name5-hydroxy-6-[(5S)-5-(4-methoxyphenyl)-4,5-dihydro-1H-pyrazol-3-yl]-4,7-dimethylchromen-2-one
PubChem CID135933885
Molecular FormulaC21H20N2O4
Molecular Weight364.40 g/mol
Exact Mass364.14
IUPAC Name5-hydroxy-6-[(5S)-5-(4-methoxyphenyl)-4,5-dihydro-1H-pyrazol-3-yl]-4,7-dimethylchromen-2-one
SMILESCOc1ccc([C@@H]2CC(c3c(C)cc4oc(=O)cc(C)c4c3O)=NN2)cc1
InChIInChI=1S/C21H20N2O4/c1-11-8-17-20(12(2)9-18(24)27-17)21(25)19(11)16-10-15(22-23-16)13-4-6-14(26-3)7-5-13/h4-9,15,22,25H,10H2,1-3H3/t15-/m0/s1
InChIKeyLGRQVGWHNWCEIE-HNNXBMFYSA-N
XLogP3.56
TPSA84.06 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.40
LogP ≤ 53.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hzone_phenol_A(479)', 'substructure': 'N/A'}, {'alert_name': 'cumarine', 'substructure': 'N/A'}

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Related Compounds

2-[5-(3,4-dimethoxyphenyl)-4,5-dihydro-1H-pyrazol-3-yl]-1-hydroxy-3-methyl-7,8,9,10-tetrahydrobenzo[c]chromen-6-one
CID 135629353
8-[(5S)-5-(4-chlorophenyl)-4,5-dihydro-1H-pyrazol-3-yl]-9-hydroxy-7-methyl-2,3-dihydro-1H-cyclopenta[c]chromen-4-one
CID 135952399
8-[(5R)-5-(2,5-dimethoxyphenyl)-4,5-dihydro-1H-pyrazol-3-yl]-9-hydroxy-7-methyl-2,3-dihydro-1H-cyclopenta[c]chromen-4-one
CID 135886260
2-[(5S)-5-(1,3-benzodioxol-5-yl)-4,5-dihydro-1H-pyrazol-3-yl]-1-hydroxy-3-methyl-7,8,9,10-tetrahydrobenzo[c]chromen-6-one
CID 135933917
8-[(5R)-5-(1,3-benzodioxol-5-yl)-4,5-dihydro-1H-pyrazol-3-yl]-9-hydroxy-7-methyl-2,3-dihydro-1H-cyclopenta[c]chromen-4-one
CID 135933889
6-[5-(3-fluorophenyl)-4,5-dihydro-1H-pyrazol-3-yl]-5-hydroxy-3,4,7-trimethylchromen-2-one
CID 135649257
6-[5-(2-chlorophenyl)-4,5-dihydro-1H-pyrazol-3-yl]-5-hydroxy-3,4,7-trimethylchromen-2-one
CID 135653745
5-(4-methoxyphenyl)-3-[3-[5-(4-methoxyphenyl)-4,5-dihydro-1H-pyrazol-3-yl]phenyl]-4,5-dihydro-1H-pyrazole
CID 14531319
8-[5-(2-chlorophenyl)-4,5-dihydro-1H-pyrazol-3-yl]-9-hydroxy-7-methyl-2,3-dihydro-1H-cyclopenta[c]chromen-4-one
CID 135649272
8-[(5R)-5-(2,5-difluorophenyl)-4,5-dihydro-1H-pyrazol-3-yl]-9-hydroxy-7-methyl-2,3-dihydro-1H-cyclopenta[c]chromen-4-one
CID 135929775
6-hydroxy-5-[(5S)-5-(4-methoxyphenyl)-4,5-dihydro-1H-pyrazol-3-yl]-1-prop-2-enylpyrimidine-2,4-dione
CID 136804422
2-[(5S)-5-(4-chlorophenyl)-4,5-dihydro-1H-pyrazol-3-yl]-4-methoxyphenol
CID 136670257

Frequently Asked Questions

What is the IUPAC name of 5-hydroxy-6-[(5S)-5-(4-methoxyphenyl)-4,5-dihydro-1H-pyrazol-3-yl]-4,7-dimethylchromen-2-one?
The IUPAC name of 5-hydroxy-6-[(5S)-5-(4-methoxyphenyl)-4,5-dihydro-1H-pyrazol-3-yl]-4,7-dimethylchromen-2-one (CID 135933885) is 5-hydroxy-6-[(5S)-5-(4-methoxyphenyl)-4,5-dihydro-1H-pyrazol-3-yl]-4,7-dimethylchromen-2-one.
What is the SMILES notation for 5-hydroxy-6-[(5S)-5-(4-methoxyphenyl)-4,5-dihydro-1H-pyrazol-3-yl]-4,7-dimethylchromen-2-one?
The canonical SMILES for 5-hydroxy-6-[(5S)-5-(4-methoxyphenyl)-4,5-dihydro-1H-pyrazol-3-yl]-4,7-dimethylchromen-2-one is COc1ccc([C@@H]2CC(c3c(C)cc4oc(=O)cc(C)c4c3O)=NN2)cc1.
What is the InChIKey of 5-hydroxy-6-[(5S)-5-(4-methoxyphenyl)-4,5-dihydro-1H-pyrazol-3-yl]-4,7-dimethylchromen-2-one?
The InChIKey is LGRQVGWHNWCEIE-HNNXBMFYSA-N. The full InChI is InChI=1S/C21H20N2O4/c1-11-8-17-20(12(2)9-18(24)27-17)21(25)19(11)16-10-15(22-23-16)13-4-6-14(26-3)7-5-13/h4-9,15,22,25H,10H2,1-3H3/t15-/m0/s1.
What are the key properties of 5-hydroxy-6-[(5S)-5-(4-methoxyphenyl)-4,5-dihydro-1H-pyrazol-3-yl]-4,7-dimethylchromen-2-one?
5-hydroxy-6-[(5S)-5-(4-methoxyphenyl)-4,5-dihydro-1H-pyrazol-3-yl]-4,7-dimethylchromen-2-one has a molecular weight of 364.40 g/mol, XLogP of 3.56, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-hydroxy-6-[(5S)-5-(4-methoxyphenyl)-4,5-dihydro-1H-pyrazol-3-yl]-4,7-dimethylchromen-2-one is sourced from PubChem (CID 135933885), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).