1-[3-bromo-1-[(4-methoxyphenyl)methyl]pyrazol-4-yl]ethanone;1-(5-bromo-1H-pyrazol-4-yl)ethanone

C18H18Br2N4O3 — CID 161497882

IUPAC1-[3-bromo-1-[(4-methoxyphenyl)methyl]pyrazol-4-yl]ethanone;1-(5-bromo-1H-pyrazol-4-yl)ethanone
SMILESCC(=O)c1cn[nH]c1Br.COc1ccc(Cn2cc(C(C)=O)c(Br)n2)cc1
InChIInChI=1S/C13H13BrN2O2.C5H5BrN2O/c1-9(17)12-8-16(15-13(12)14)7-10-3-5-11(18-2)6-4-10;1-3(9)4-2-7-8-5(4)6/h3-6,8H,7H2,1-2H3;2H,1H3,(H,7,8)
InChIKeyWGLKHNHSNAZPOZ-UHFFFAOYSA-N
MW498.18 g/mol
LogP4.28
Rot. Bonds5

About 1-[3-bromo-1-[(4-methoxyphenyl)methyl]pyrazol-4-yl]ethanone;1-(5-bromo-1H-pyrazol-4-yl)ethanone

1-[3-bromo-1-[(4-methoxyphenyl)methyl]pyrazol-4-yl]ethanone;1-(5-bromo-1H-pyrazol-4-yl)ethanone (PubChem CID 161497882) has the molecular formula C18H18Br2N4O3 and a molecular weight of 498.18 g/mol. Its IUPAC name is 1-[3-bromo-1-[(4-methoxyphenyl)methyl]pyrazol-4-yl]ethanone;1-(5-bromo-1H-pyrazol-4-yl)ethanone.

Molecular Properties

Compound Name1-[3-bromo-1-[(4-methoxyphenyl)methyl]pyrazol-4-yl]ethanone;1-(5-bromo-1H-pyrazol-4-yl)ethanone
PubChem CID161497882
Molecular FormulaC18H18Br2N4O3
Molecular Weight498.18 g/mol
Exact Mass495.97
IUPAC Name1-[3-bromo-1-[(4-methoxyphenyl)methyl]pyrazol-4-yl]ethanone;1-(5-bromo-1H-pyrazol-4-yl)ethanone
SMILESCC(=O)c1cn[nH]c1Br.COc1ccc(Cn2cc(C(C)=O)c(Br)n2)cc1
InChIInChI=1S/C13H13BrN2O2.C5H5BrN2O/c1-9(17)12-8-16(15-13(12)14)7-10-3-5-11(18-2)6-4-10;1-3(9)4-2-7-8-5(4)6/h3-6,8H,7H2,1-2H3;2H,1H3,(H,7,8)
InChIKeyWGLKHNHSNAZPOZ-UHFFFAOYSA-N
XLogP4.28
TPSA89.87 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500498.18
LogP ≤ 54.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

1-[3-(difluoromethyl)-1-[(4-methoxyphenyl)methyl]pyrazol-4-yl]ethanone
CID 66668959
3-bromo-4-fluoro-1-[(4-methoxyphenyl)methyl]pyrazole
CID 118618664
1-[3-(1-hydroxypropyl)-1-[(4-methoxyphenyl)methyl]pyrazol-4-yl]ethanone
CID 66668568
1-[1-[(4-methoxyphenyl)methyl]pyrazol-4-yl]ethanone
CID 83894143
1-[4-bromo-1-[(4-methoxyphenyl)methyl]-3-methylpyrazol-5-yl]ethanone
CID 90162740
methyl 5-bromo-2-[(4-methoxyphenyl)methyl]indazole-7-carboxylate
CID 59023809
methyl 3-bromo-1-[(4-methoxyphenyl)methyl]indazole-6-carboxylate
CID 175654005
ethyl 3-bromo-1-[[4-[(Z)-N'-hydroxycarbamimidoyl]phenyl]methyl]pyrazole-4-carboxylate
CID 155754646
5-bromo-1-[(4-methoxyphenyl)methyl]pyrazolo[5,4-d][1,3]thiazole-3-carboxylic acid
CID 126622966
(2S)-2-(dimethylamino)-2-[1-[(4-methoxyphenyl)methyl]pyrazol-4-yl]acetic acid
CID 97277528
3-bromo-5-[(4-methoxyphenyl)methyl]-2H-pyrazolo[3,4-d]pyridazin-4-one
CID 165392556
[3-amino-1-[(4-methoxyphenyl)methyl]pyrazol-4-yl]methanol
CID 174330913

Frequently Asked Questions

What is the IUPAC name of 1-[3-bromo-1-[(4-methoxyphenyl)methyl]pyrazol-4-yl]ethanone;1-(5-bromo-1H-pyrazol-4-yl)ethanone?
The IUPAC name of 1-[3-bromo-1-[(4-methoxyphenyl)methyl]pyrazol-4-yl]ethanone;1-(5-bromo-1H-pyrazol-4-yl)ethanone (CID 161497882) is 1-[3-bromo-1-[(4-methoxyphenyl)methyl]pyrazol-4-yl]ethanone;1-(5-bromo-1H-pyrazol-4-yl)ethanone.
What is the SMILES notation for 1-[3-bromo-1-[(4-methoxyphenyl)methyl]pyrazol-4-yl]ethanone;1-(5-bromo-1H-pyrazol-4-yl)ethanone?
The canonical SMILES for 1-[3-bromo-1-[(4-methoxyphenyl)methyl]pyrazol-4-yl]ethanone;1-(5-bromo-1H-pyrazol-4-yl)ethanone is CC(=O)c1cn[nH]c1Br.COc1ccc(Cn2cc(C(C)=O)c(Br)n2)cc1.
What is the InChIKey of 1-[3-bromo-1-[(4-methoxyphenyl)methyl]pyrazol-4-yl]ethanone;1-(5-bromo-1H-pyrazol-4-yl)ethanone?
The InChIKey is WGLKHNHSNAZPOZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13BrN2O2.C5H5BrN2O/c1-9(17)12-8-16(15-13(12)14)7-10-3-5-11(18-2)6-4-10;1-3(9)4-2-7-8-5(4)6/h3-6,8H,7H2,1-2H3;2H,1H3,(H,7,8).
What are the key properties of 1-[3-bromo-1-[(4-methoxyphenyl)methyl]pyrazol-4-yl]ethanone;1-(5-bromo-1H-pyrazol-4-yl)ethanone?
1-[3-bromo-1-[(4-methoxyphenyl)methyl]pyrazol-4-yl]ethanone;1-(5-bromo-1H-pyrazol-4-yl)ethanone has a molecular weight of 498.18 g/mol, XLogP of 4.28, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-bromo-1-[(4-methoxyphenyl)methyl]pyrazol-4-yl]ethanone;1-(5-bromo-1H-pyrazol-4-yl)ethanone is sourced from PubChem (CID 161497882), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).