[3-ethyl-5-hydroxy-5-(4-methoxyphenyl)-4H-pyrazol-1-yl]-(2-hydroxy-3-methylphenyl)methanone

C20H22N2O4 — CID 3115691

IUPAC[3-ethyl-5-hydroxy-5-(4-methoxyphenyl)-4H-pyrazol-1-yl]-(2-hydroxy-3-methylphenyl)methanone
SMILESCCC1=NN(C(=O)c2cccc(C)c2O)C(O)(c2ccc(OC)cc2)C1
InChIInChI=1S/C20H22N2O4/c1-4-15-12-20(25,14-8-10-16(26-3)11-9-14)22(21-15)19(24)17-7-5-6-13(2)18(17)23/h5-11,23,25H,4,12H2,1-3H3
InChIKeyJLGKSGYEJYBQBW-UHFFFAOYSA-N
MW354.41 g/mol
LogP3.17
Rot. Bonds4

About [3-ethyl-5-hydroxy-5-(4-methoxyphenyl)-4H-pyrazol-1-yl]-(2-hydroxy-3-methylphenyl)methanone

[3-ethyl-5-hydroxy-5-(4-methoxyphenyl)-4H-pyrazol-1-yl]-(2-hydroxy-3-methylphenyl)methanone (PubChem CID 3115691) has the molecular formula C20H22N2O4 and a molecular weight of 354.41 g/mol. Its IUPAC name is [3-ethyl-5-hydroxy-5-(4-methoxyphenyl)-4H-pyrazol-1-yl]-(2-hydroxy-3-methylphenyl)methanone.

Molecular Properties

Compound Name[3-ethyl-5-hydroxy-5-(4-methoxyphenyl)-4H-pyrazol-1-yl]-(2-hydroxy-3-methylphenyl)methanone
PubChem CID3115691
Molecular FormulaC20H22N2O4
Molecular Weight354.41 g/mol
Exact Mass354.16
IUPAC Name[3-ethyl-5-hydroxy-5-(4-methoxyphenyl)-4H-pyrazol-1-yl]-(2-hydroxy-3-methylphenyl)methanone
SMILESCCC1=NN(C(=O)c2cccc(C)c2O)C(O)(c2ccc(OC)cc2)C1
InChIInChI=1S/C20H22N2O4/c1-4-15-12-20(25,14-8-10-16(26-3)11-9-14)22(21-15)19(24)17-7-5-6-13(2)18(17)23/h5-11,23,25H,4,12H2,1-3H3
InChIKeyJLGKSGYEJYBQBW-UHFFFAOYSA-N
XLogP3.17
TPSA82.36 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.41
LogP ≤ 53.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

[5-hydroxy-5-(4-methoxyphenyl)-3-methyl-4H-pyrazol-1-yl]-phenylmethanone
CID 11836338
(5S)-3-ethyl-5-hydroxy-5-(4-methoxyphenyl)-4H-pyrazole-1-carbaldehyde
CID 793630
(4-chlorophenyl)-[3-ethyl-5-hydroxy-5-(3-methoxyphenyl)-4H-pyrazol-1-yl]methanone
CID 3343939
1-[5-hydroxy-5-(4-methoxyphenyl)-3-methyl-4H-pyrazol-1-yl]ethanone
CID 101042440
(2-bromophenyl)-(3-ethyl-5-hydroxy-5-pyridin-4-yl-4H-pyrazol-1-yl)methanone
CID 2880611
(3-ethyl-5-hydroxy-5-phenyl-4H-pyrazol-1-yl)-(2-nitrophenyl)methanone
CID 3107185
[(5S)-5-hydroxy-3-(3-methoxyphenyl)-5-(trifluoromethyl)-4H-pyrazol-1-yl]-(2-hydroxy-3-methylphenyl)methanone
CID 39347847
[(5S)-3-ethyl-5-hydroxy-5-(trifluoromethyl)-4H-pyrazol-1-yl]-(4-methoxyphenyl)methanone
CID 829909
[3-ethyl-5-hydroxy-5-(trifluoromethyl)-4H-pyrazol-1-yl]-(4-methoxyphenyl)methanone
CID 2869410
ethyl 5-(4-chlorophenyl)-5-hydroxy-1-(4-methoxybenzoyl)-4H-pyrazole-3-carboxylate
CID 15944881
[(5R)-3-hexyl-5-hydroxy-5-(trifluoromethyl)-4H-pyrazol-1-yl]-(2-hydroxy-3-methylphenyl)methanone
CID 7316862
1-[(5S)-5-(4-chlorophenyl)-5-hydroxy-3-methyl-4H-pyrazol-1-yl]-2-(4-methoxyphenyl)ethanone
CID 1275752

Frequently Asked Questions

What is the IUPAC name of [3-ethyl-5-hydroxy-5-(4-methoxyphenyl)-4H-pyrazol-1-yl]-(2-hydroxy-3-methylphenyl)methanone?
The IUPAC name of [3-ethyl-5-hydroxy-5-(4-methoxyphenyl)-4H-pyrazol-1-yl]-(2-hydroxy-3-methylphenyl)methanone (CID 3115691) is [3-ethyl-5-hydroxy-5-(4-methoxyphenyl)-4H-pyrazol-1-yl]-(2-hydroxy-3-methylphenyl)methanone.
What is the SMILES notation for [3-ethyl-5-hydroxy-5-(4-methoxyphenyl)-4H-pyrazol-1-yl]-(2-hydroxy-3-methylphenyl)methanone?
The canonical SMILES for [3-ethyl-5-hydroxy-5-(4-methoxyphenyl)-4H-pyrazol-1-yl]-(2-hydroxy-3-methylphenyl)methanone is CCC1=NN(C(=O)c2cccc(C)c2O)C(O)(c2ccc(OC)cc2)C1.
What is the InChIKey of [3-ethyl-5-hydroxy-5-(4-methoxyphenyl)-4H-pyrazol-1-yl]-(2-hydroxy-3-methylphenyl)methanone?
The InChIKey is JLGKSGYEJYBQBW-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22N2O4/c1-4-15-12-20(25,14-8-10-16(26-3)11-9-14)22(21-15)19(24)17-7-5-6-13(2)18(17)23/h5-11,23,25H,4,12H2,1-3H3.
What are the key properties of [3-ethyl-5-hydroxy-5-(4-methoxyphenyl)-4H-pyrazol-1-yl]-(2-hydroxy-3-methylphenyl)methanone?
[3-ethyl-5-hydroxy-5-(4-methoxyphenyl)-4H-pyrazol-1-yl]-(2-hydroxy-3-methylphenyl)methanone has a molecular weight of 354.41 g/mol, XLogP of 3.17, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [3-ethyl-5-hydroxy-5-(4-methoxyphenyl)-4H-pyrazol-1-yl]-(2-hydroxy-3-methylphenyl)methanone is sourced from PubChem (CID 3115691), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).