2-(3,4-dimethoxyphenyl)-1-(5-hydroxy-3-methyl-5-pyridin-3-yl-4H-pyrazol-1-yl)ethanone

C19H21N3O4 — CID 3521138

IUPAC2-(3,4-dimethoxyphenyl)-1-(5-hydroxy-3-methyl-5-pyridin-3-yl-4H-pyrazol-1-yl)ethanone
SMILESCOc1ccc(CC(=O)N2N=C(C)CC2(O)c2cccnc2)cc1OC
InChIInChI=1S/C19H21N3O4/c1-13-11-19(24,15-5-4-8-20-12-15)22(21-13)18(23)10-14-6-7-16(25-2)17(9-14)26-3/h4-9,12,24H,10-11H2,1-3H3
InChIKeyNWKXOWQJRNAVKE-UHFFFAOYSA-N
MW355.39 g/mol
LogP2.09
Rot. Bonds5

About 2-(3,4-dimethoxyphenyl)-1-(5-hydroxy-3-methyl-5-pyridin-3-yl-4H-pyrazol-1-yl)ethanone

2-(3,4-dimethoxyphenyl)-1-(5-hydroxy-3-methyl-5-pyridin-3-yl-4H-pyrazol-1-yl)ethanone (PubChem CID 3521138) has the molecular formula C19H21N3O4 and a molecular weight of 355.39 g/mol. Its IUPAC name is 2-(3,4-dimethoxyphenyl)-1-(5-hydroxy-3-methyl-5-pyridin-3-yl-4H-pyrazol-1-yl)ethanone.

Molecular Properties

Compound Name2-(3,4-dimethoxyphenyl)-1-(5-hydroxy-3-methyl-5-pyridin-3-yl-4H-pyrazol-1-yl)ethanone
PubChem CID3521138
Molecular FormulaC19H21N3O4
Molecular Weight355.39 g/mol
Exact Mass355.15
IUPAC Name2-(3,4-dimethoxyphenyl)-1-(5-hydroxy-3-methyl-5-pyridin-3-yl-4H-pyrazol-1-yl)ethanone
SMILESCOc1ccc(CC(=O)N2N=C(C)CC2(O)c2cccnc2)cc1OC
InChIInChI=1S/C19H21N3O4/c1-13-11-19(24,15-5-4-8-20-12-15)22(21-13)18(23)10-14-6-7-16(25-2)17(9-14)26-3/h4-9,12,24H,10-11H2,1-3H3
InChIKeyNWKXOWQJRNAVKE-UHFFFAOYSA-N
XLogP2.09
TPSA84.25 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.39
LogP ≤ 52.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-(3,4-dimethoxyphenyl)-1-(5-hydroxy-3-methyl-5-pyridin-3-yl-4H-pyrazol-1-yl)ethanone?
The IUPAC name of 2-(3,4-dimethoxyphenyl)-1-(5-hydroxy-3-methyl-5-pyridin-3-yl-4H-pyrazol-1-yl)ethanone (CID 3521138) is 2-(3,4-dimethoxyphenyl)-1-(5-hydroxy-3-methyl-5-pyridin-3-yl-4H-pyrazol-1-yl)ethanone.
What is the SMILES notation for 2-(3,4-dimethoxyphenyl)-1-(5-hydroxy-3-methyl-5-pyridin-3-yl-4H-pyrazol-1-yl)ethanone?
The canonical SMILES for 2-(3,4-dimethoxyphenyl)-1-(5-hydroxy-3-methyl-5-pyridin-3-yl-4H-pyrazol-1-yl)ethanone is COc1ccc(CC(=O)N2N=C(C)CC2(O)c2cccnc2)cc1OC.
What is the InChIKey of 2-(3,4-dimethoxyphenyl)-1-(5-hydroxy-3-methyl-5-pyridin-3-yl-4H-pyrazol-1-yl)ethanone?
The InChIKey is NWKXOWQJRNAVKE-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21N3O4/c1-13-11-19(24,15-5-4-8-20-12-15)22(21-13)18(23)10-14-6-7-16(25-2)17(9-14)26-3/h4-9,12,24H,10-11H2,1-3H3.
What are the key properties of 2-(3,4-dimethoxyphenyl)-1-(5-hydroxy-3-methyl-5-pyridin-3-yl-4H-pyrazol-1-yl)ethanone?
2-(3,4-dimethoxyphenyl)-1-(5-hydroxy-3-methyl-5-pyridin-3-yl-4H-pyrazol-1-yl)ethanone has a molecular weight of 355.39 g/mol, XLogP of 2.09, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,4-dimethoxyphenyl)-1-(5-hydroxy-3-methyl-5-pyridin-3-yl-4H-pyrazol-1-yl)ethanone is sourced from PubChem (CID 3521138), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).