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

C20H21BrN2O4 — CID 25276931

IUPAC1-[(5S)-5-(4-bromophenyl)-5-hydroxy-3-methyl-4H-pyrazol-1-yl]-2-(3,4-dimethoxyphenyl)ethanone
SMILESCOc1ccc(CC(=O)N2N=C(C)C[C@]2(O)c2ccc(Br)cc2)cc1OC
InChIInChI=1S/C20H21BrN2O4/c1-13-12-20(25,15-5-7-16(21)8-6-15)23(22-13)19(24)11-14-4-9-17(26-2)18(10-14)27-3/h4-10,25H,11-12H2,1-3H3/t20-/m0/s1
InChIKeyVZXMGUOMHHOMQO-FQEVSTJZSA-N
MW433.30 g/mol
LogP3.46
Rot. Bonds5

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

1-[(5S)-5-(4-bromophenyl)-5-hydroxy-3-methyl-4H-pyrazol-1-yl]-2-(3,4-dimethoxyphenyl)ethanone (PubChem CID 25276931) has the molecular formula C20H21BrN2O4 and a molecular weight of 433.30 g/mol. Its IUPAC name is 1-[(5S)-5-(4-bromophenyl)-5-hydroxy-3-methyl-4H-pyrazol-1-yl]-2-(3,4-dimethoxyphenyl)ethanone.

Molecular Properties

Compound Name1-[(5S)-5-(4-bromophenyl)-5-hydroxy-3-methyl-4H-pyrazol-1-yl]-2-(3,4-dimethoxyphenyl)ethanone
PubChem CID25276931
Molecular FormulaC20H21BrN2O4
Molecular Weight433.30 g/mol
Exact Mass432.07
IUPAC Name1-[(5S)-5-(4-bromophenyl)-5-hydroxy-3-methyl-4H-pyrazol-1-yl]-2-(3,4-dimethoxyphenyl)ethanone
SMILESCOc1ccc(CC(=O)N2N=C(C)C[C@]2(O)c2ccc(Br)cc2)cc1OC
InChIInChI=1S/C20H21BrN2O4/c1-13-12-20(25,15-5-7-16(21)8-6-15)23(22-13)19(24)11-14-4-9-17(26-2)18(10-14)27-3/h4-10,25H,11-12H2,1-3H3/t20-/m0/s1
InChIKeyVZXMGUOMHHOMQO-FQEVSTJZSA-N
XLogP3.46
TPSA71.36 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.30
LogP ≤ 53.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-(3,4-dimethoxyphenyl)-1-[(5S)-5-hydroxy-3-methyl-5-pyridin-3-yl-4H-pyrazol-1-yl]ethanone
CID 1253171
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
1-(4-bromophenyl)-3-(3,4-dimethoxyphenyl)propan-2-one
CID 60864985
1-[(5S)-3-butyl-5-hydroxy-5-(trifluoromethyl)-4H-pyrazol-1-yl]-2-(3,4-dimethoxyphenyl)ethanone
CID 7392888
N-[(4-bromophenyl)methyl]-2-(3,4-dimethoxyphenyl)-N-methylacetamide
CID 9416450
2-(3,4-dimethoxyphenyl)-1-[4-[2-(3,4-dimethoxyphenyl)acetyl]-2,5-dimethylpiperazin-1-yl]ethanone
CID 4048681
2-(3,4-dimethoxyphenyl)-1-(4-methylpiperazin-1-yl)ethanone chloride
CID 53346891
1-[4-[2-(3,4-dimethoxyphenyl)acetyl]piperazin-1-yl]pentan-1-one
CID 110365843
2-(4-bromophenyl)-N-[2-(3,4-dimethoxyphenyl)propan-2-yl]acetamide
CID 113091536
1-[(3R,3aS,5S)-5-tert-butyl-3-hydroxy-3-(trifluoromethyl)-4,5,6,7-tetrahydro-3aH-indazol-2-yl]-2-(3,4-dimethoxyphenyl)ethanone
CID 126100000
1-[(3S,3aR,5S)-5-tert-butyl-3-hydroxy-3-(trifluoromethyl)-4,5,6,7-tetrahydro-3aH-indazol-2-yl]-2-(3,4-dimethoxyphenyl)ethanone
CID 126100003

Frequently Asked Questions

What is the IUPAC name of 1-[(5S)-5-(4-bromophenyl)-5-hydroxy-3-methyl-4H-pyrazol-1-yl]-2-(3,4-dimethoxyphenyl)ethanone?
The IUPAC name of 1-[(5S)-5-(4-bromophenyl)-5-hydroxy-3-methyl-4H-pyrazol-1-yl]-2-(3,4-dimethoxyphenyl)ethanone (CID 25276931) is 1-[(5S)-5-(4-bromophenyl)-5-hydroxy-3-methyl-4H-pyrazol-1-yl]-2-(3,4-dimethoxyphenyl)ethanone.
What is the SMILES notation for 1-[(5S)-5-(4-bromophenyl)-5-hydroxy-3-methyl-4H-pyrazol-1-yl]-2-(3,4-dimethoxyphenyl)ethanone?
The canonical SMILES for 1-[(5S)-5-(4-bromophenyl)-5-hydroxy-3-methyl-4H-pyrazol-1-yl]-2-(3,4-dimethoxyphenyl)ethanone is COc1ccc(CC(=O)N2N=C(C)C[C@]2(O)c2ccc(Br)cc2)cc1OC.
What is the InChIKey of 1-[(5S)-5-(4-bromophenyl)-5-hydroxy-3-methyl-4H-pyrazol-1-yl]-2-(3,4-dimethoxyphenyl)ethanone?
The InChIKey is VZXMGUOMHHOMQO-FQEVSTJZSA-N. The full InChI is InChI=1S/C20H21BrN2O4/c1-13-12-20(25,15-5-7-16(21)8-6-15)23(22-13)19(24)11-14-4-9-17(26-2)18(10-14)27-3/h4-10,25H,11-12H2,1-3H3/t20-/m0/s1.
What are the key properties of 1-[(5S)-5-(4-bromophenyl)-5-hydroxy-3-methyl-4H-pyrazol-1-yl]-2-(3,4-dimethoxyphenyl)ethanone?
1-[(5S)-5-(4-bromophenyl)-5-hydroxy-3-methyl-4H-pyrazol-1-yl]-2-(3,4-dimethoxyphenyl)ethanone has a molecular weight of 433.30 g/mol, XLogP of 3.46, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(5S)-5-(4-bromophenyl)-5-hydroxy-3-methyl-4H-pyrazol-1-yl]-2-(3,4-dimethoxyphenyl)ethanone is sourced from PubChem (CID 25276931), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).