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

C19H21N3O4 — CID 1253171

IUPAC2-(3,4-dimethoxyphenyl)-1-[(5S)-5-hydroxy-3-methyl-5-pyridin-3-yl-4H-pyrazol-1-yl]ethanone
SMILESCOc1ccc(CC(=O)N2N=C(C)C[C@]2(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/t19-/m0/s1
InChIKeyNWKXOWQJRNAVKE-IBGZPJMESA-N
MW355.39 g/mol
LogP2.09
Rot. Bonds5

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

2-(3,4-dimethoxyphenyl)-1-[(5S)-5-hydroxy-3-methyl-5-pyridin-3-yl-4H-pyrazol-1-yl]ethanone (PubChem CID 1253171) has the molecular formula C19H21N3O4 and a molecular weight of 355.39 g/mol. Its IUPAC name is 2-(3,4-dimethoxyphenyl)-1-[(5S)-5-hydroxy-3-methyl-5-pyridin-3-yl-4H-pyrazol-1-yl]ethanone.

Molecular Properties

Compound Name2-(3,4-dimethoxyphenyl)-1-[(5S)-5-hydroxy-3-methyl-5-pyridin-3-yl-4H-pyrazol-1-yl]ethanone
PubChem CID1253171
Molecular FormulaC19H21N3O4
Molecular Weight355.39 g/mol
Exact Mass355.15
IUPAC Name2-(3,4-dimethoxyphenyl)-1-[(5S)-5-hydroxy-3-methyl-5-pyridin-3-yl-4H-pyrazol-1-yl]ethanone
SMILESCOc1ccc(CC(=O)N2N=C(C)C[C@]2(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/t19-/m0/s1
InChIKeyNWKXOWQJRNAVKE-IBGZPJMESA-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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Related Compounds

1-[(5S)-5-(4-bromophenyl)-5-hydroxy-3-methyl-4H-pyrazol-1-yl]-2-(3,4-dimethoxyphenyl)ethanone
CID 25276931
furan-2-yl-(5-hydroxy-3-methyl-5-pyridin-3-yl-4H-pyrazol-1-yl)methanone
CID 3148321
1-[(5S)-5-(4-chlorophenyl)-5-hydroxy-3-methyl-4H-pyrazol-1-yl]-2-(4-methoxyphenyl)ethanone
CID 1275752
2-(3,4-dimethoxyphenyl)-1-[5-hydroxy-5-(4-pentylphenyl)-3-(trifluoromethyl)-4H-pyrazol-1-yl]ethanone
CID 3123694
2-(3,4-dimethoxyphenyl)-1-(3-pyridin-3-yloxy-8-azabicyclo[3.2.1]octan-8-yl)ethanone
CID 121185936
N-[2-[[2-(3,4-dimethoxyphenyl)acetyl]amino]ethyl]pyridine-3-carboxamide
CID 39023791
1-[(5S)-3-butyl-5-hydroxy-5-(trifluoromethyl)-4H-pyrazol-1-yl]-2-(3,4-dimethoxyphenyl)ethanone
CID 7392888
(3,4-dimethoxyphenyl)-(4-hydroxy-4-pyridin-3-ylpiperidin-1-yl)methanone
CID 16668120
2-(3,4-dimethoxyphenyl)-1-(4-methylpiperazin-1-yl)ethanone chloride
CID 53346891
2-(3,4-dimethoxyphenyl)-1-[4-(pyrazine-2-carbonyl)-1,4-diazepan-1-yl]ethanone
CID 108548030
N-[(3,4-dimethoxyphenyl)methyl]-N'-(pyridin-3-ylmethyl)propanediamide
CID 108947614
1-[(5aS,8aS)-1-(pyridin-3-ylmethyl)-2,3,4,5,5a,6,8,8a-octahydropyrrolo[3,4-b]azepin-7-yl]-2-(3,4-dimethoxyphenyl)ethanone
CID 92597882

Frequently Asked Questions

What is the IUPAC name of 2-(3,4-dimethoxyphenyl)-1-[(5S)-5-hydroxy-3-methyl-5-pyridin-3-yl-4H-pyrazol-1-yl]ethanone?
The IUPAC name of 2-(3,4-dimethoxyphenyl)-1-[(5S)-5-hydroxy-3-methyl-5-pyridin-3-yl-4H-pyrazol-1-yl]ethanone (CID 1253171) is 2-(3,4-dimethoxyphenyl)-1-[(5S)-5-hydroxy-3-methyl-5-pyridin-3-yl-4H-pyrazol-1-yl]ethanone.
What is the SMILES notation for 2-(3,4-dimethoxyphenyl)-1-[(5S)-5-hydroxy-3-methyl-5-pyridin-3-yl-4H-pyrazol-1-yl]ethanone?
The canonical SMILES for 2-(3,4-dimethoxyphenyl)-1-[(5S)-5-hydroxy-3-methyl-5-pyridin-3-yl-4H-pyrazol-1-yl]ethanone is COc1ccc(CC(=O)N2N=C(C)C[C@]2(O)c2cccnc2)cc1OC.
What is the InChIKey of 2-(3,4-dimethoxyphenyl)-1-[(5S)-5-hydroxy-3-methyl-5-pyridin-3-yl-4H-pyrazol-1-yl]ethanone?
The InChIKey is NWKXOWQJRNAVKE-IBGZPJMESA-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/t19-/m0/s1.
What are the key properties of 2-(3,4-dimethoxyphenyl)-1-[(5S)-5-hydroxy-3-methyl-5-pyridin-3-yl-4H-pyrazol-1-yl]ethanone?
2-(3,4-dimethoxyphenyl)-1-[(5S)-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-[(5S)-5-hydroxy-3-methyl-5-pyridin-3-yl-4H-pyrazol-1-yl]ethanone is sourced from PubChem (CID 1253171), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).