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

C20H21BrN2O2 — CID 3115680

IUPAC1-[5-(4-bromophenyl)-3-ethyl-5-hydroxy-4H-pyrazol-1-yl]-2-(4-methylphenyl)ethanone
SMILESCCC1=NN(C(=O)Cc2ccc(C)cc2)C(O)(c2ccc(Br)cc2)C1
InChIInChI=1S/C20H21BrN2O2/c1-3-18-13-20(25,16-8-10-17(21)11-9-16)23(22-18)19(24)12-15-6-4-14(2)5-7-15/h4-11,25H,3,12-13H2,1-2H3
InChIKeyNUUIQKDKEXBZNU-UHFFFAOYSA-N
MW401.30 g/mol
LogP4.14
Rot. Bonds4

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

1-[5-(4-bromophenyl)-3-ethyl-5-hydroxy-4H-pyrazol-1-yl]-2-(4-methylphenyl)ethanone (PubChem CID 3115680) has the molecular formula C20H21BrN2O2 and a molecular weight of 401.30 g/mol. Its IUPAC name is 1-[5-(4-bromophenyl)-3-ethyl-5-hydroxy-4H-pyrazol-1-yl]-2-(4-methylphenyl)ethanone.

Molecular Properties

Compound Name1-[5-(4-bromophenyl)-3-ethyl-5-hydroxy-4H-pyrazol-1-yl]-2-(4-methylphenyl)ethanone
PubChem CID3115680
Molecular FormulaC20H21BrN2O2
Molecular Weight401.30 g/mol
Exact Mass400.08
IUPAC Name1-[5-(4-bromophenyl)-3-ethyl-5-hydroxy-4H-pyrazol-1-yl]-2-(4-methylphenyl)ethanone
SMILESCCC1=NN(C(=O)Cc2ccc(C)cc2)C(O)(c2ccc(Br)cc2)C1
InChIInChI=1S/C20H21BrN2O2/c1-3-18-13-20(25,16-8-10-17(21)11-9-16)23(22-18)19(24)12-15-6-4-14(2)5-7-15/h4-11,25H,3,12-13H2,1-2H3
InChIKeyNUUIQKDKEXBZNU-UHFFFAOYSA-N
XLogP4.14
TPSA52.90 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.30
LogP ≤ 54.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

[(5R)-5-(4-bromophenyl)-3-ethyl-5-hydroxy-4H-pyrazol-1-yl]-(3-methylphenyl)methanone
CID 7169181
(4-bromophenyl)-(3-ethyl-5-hydroxy-5-pyridin-3-yl-4H-pyrazol-1-yl)methanone
CID 3141319
1-[(5R)-5-(4-bromophenyl)-5-hydroxy-3-methyl-4H-pyrazol-1-yl]-2-methylpropan-1-one
CID 713945
2-benzylsulfanyl-1-[(5S)-5-(4-bromophenyl)-5-hydroxy-3-methyl-4H-pyrazol-1-yl]ethanone
CID 126365456
1-[5-(4-chlorophenyl)-5-hydroxy-3-methyl-4H-pyrazol-1-yl]-2-(4-nitrophenyl)ethanone
CID 5347861
ethyl 5-(4-bromophenyl)-5-hydroxy-1-(4-phenylbutanoyl)-4H-pyrazole-3-carboxylate
CID 3113604
(4-tert-butylphenyl)-[5-(4-chlorophenyl)-3-ethyl-5-hydroxy-4H-pyrazol-1-yl]methanone
CID 3107201
[5-(4-ethylphenyl)-5-hydroxy-3-methyl-4H-pyrazol-1-yl]-pyridin-4-ylmethanone
CID 23962510
[3-ethyl-5-hydroxy-5-(4-methoxyphenyl)-4H-pyrazol-1-yl]-(2-hydroxy-3-methylphenyl)methanone
CID 3115691
[(5R)-5-hydroxy-3-methyl-5-(4-methylphenyl)-4H-pyrazol-1-yl]-phenylmethanone
CID 1387345
[(5S)-5-hydroxy-3-methyl-5-(4-methylphenyl)-4H-pyrazol-1-yl]-phenylmethanone
CID 1387344
tert-butyl 5-hydroxy-3-methyl-5-(4-methylphenyl)-4H-pyrazole-1-carboxylate
CID 3131606

Frequently Asked Questions

What is the IUPAC name of 1-[5-(4-bromophenyl)-3-ethyl-5-hydroxy-4H-pyrazol-1-yl]-2-(4-methylphenyl)ethanone?
The IUPAC name of 1-[5-(4-bromophenyl)-3-ethyl-5-hydroxy-4H-pyrazol-1-yl]-2-(4-methylphenyl)ethanone (CID 3115680) is 1-[5-(4-bromophenyl)-3-ethyl-5-hydroxy-4H-pyrazol-1-yl]-2-(4-methylphenyl)ethanone.
What is the SMILES notation for 1-[5-(4-bromophenyl)-3-ethyl-5-hydroxy-4H-pyrazol-1-yl]-2-(4-methylphenyl)ethanone?
The canonical SMILES for 1-[5-(4-bromophenyl)-3-ethyl-5-hydroxy-4H-pyrazol-1-yl]-2-(4-methylphenyl)ethanone is CCC1=NN(C(=O)Cc2ccc(C)cc2)C(O)(c2ccc(Br)cc2)C1.
What is the InChIKey of 1-[5-(4-bromophenyl)-3-ethyl-5-hydroxy-4H-pyrazol-1-yl]-2-(4-methylphenyl)ethanone?
The InChIKey is NUUIQKDKEXBZNU-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21BrN2O2/c1-3-18-13-20(25,16-8-10-17(21)11-9-16)23(22-18)19(24)12-15-6-4-14(2)5-7-15/h4-11,25H,3,12-13H2,1-2H3.
What are the key properties of 1-[5-(4-bromophenyl)-3-ethyl-5-hydroxy-4H-pyrazol-1-yl]-2-(4-methylphenyl)ethanone?
1-[5-(4-bromophenyl)-3-ethyl-5-hydroxy-4H-pyrazol-1-yl]-2-(4-methylphenyl)ethanone has a molecular weight of 401.30 g/mol, XLogP of 4.14, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-(4-bromophenyl)-3-ethyl-5-hydroxy-4H-pyrazol-1-yl]-2-(4-methylphenyl)ethanone is sourced from PubChem (CID 3115680), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).