1-[1-[(2-bromo-5-methoxyphenyl)methyl]pyrazol-4-yl]propan-1-one

C14H15BrN2O2 — CID 65327267

IUPAC1-[1-[(2-bromo-5-methoxyphenyl)methyl]pyrazol-4-yl]propan-1-one
SMILESCCC(=O)c1cnn(Cc2cc(OC)ccc2Br)c1
InChIInChI=1S/C14H15BrN2O2/c1-3-14(18)11-7-16-17(9-11)8-10-6-12(19-2)4-5-13(10)15/h4-7,9H,3,8H2,1-2H3
InChIKeyJQQBZYJCVQYEBR-UHFFFAOYSA-N
MW323.19 g/mol
LogP3.30
Rot. Bonds5

About 1-[1-[(2-bromo-5-methoxyphenyl)methyl]pyrazol-4-yl]propan-1-one

1-[1-[(2-bromo-5-methoxyphenyl)methyl]pyrazol-4-yl]propan-1-one (PubChem CID 65327267) has the molecular formula C14H15BrN2O2 and a molecular weight of 323.19 g/mol. Its IUPAC name is 1-[1-[(2-bromo-5-methoxyphenyl)methyl]pyrazol-4-yl]propan-1-one.

Molecular Properties

Compound Name1-[1-[(2-bromo-5-methoxyphenyl)methyl]pyrazol-4-yl]propan-1-one
PubChem CID65327267
Molecular FormulaC14H15BrN2O2
Molecular Weight323.19 g/mol
Exact Mass322.03
IUPAC Name1-[1-[(2-bromo-5-methoxyphenyl)methyl]pyrazol-4-yl]propan-1-one
SMILESCCC(=O)c1cnn(Cc2cc(OC)ccc2Br)c1
InChIInChI=1S/C14H15BrN2O2/c1-3-14(18)11-7-16-17(9-11)8-10-6-12(19-2)4-5-13(10)15/h4-7,9H,3,8H2,1-2H3
InChIKeyJQQBZYJCVQYEBR-UHFFFAOYSA-N
XLogP3.30
TPSA44.12 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.19
LogP ≤ 53.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

1-[(2-bromo-5-methoxyphenyl)methyl]-4-chloropyrazole
CID 65326515
1-[1-[(2-bromo-5-methoxyphenyl)methyl]pyrazol-4-yl]-N-ethylethanamine
CID 65326686
1-[1-[(2-bromo-5-methoxyphenyl)methyl]pyrazol-4-yl]-N-ethylpropan-1-amine
CID 65326734
(2-bromo-5-methoxyphenyl)methyl 2-(4-aminopyrazol-1-yl)acetate
CID 65326849
ethyl 1-[(2-fluoro-4-methoxyphenyl)methyl]pyrazole-4-carboxylate
CID 102877159
1-[1-[2-(4-bromophenoxy)ethyl]pyrazol-4-yl]propan-1-one
CID 62728210
1-[1-[(2-chloro-4-methylphenyl)methyl]pyrazol-4-yl]propan-1-one
CID 106869688
N-[[1-[(2-bromo-5-methoxyphenyl)methyl]pyrazol-4-yl]methyl]cyclopropanamine
CID 65326635
3-[1-[(2-bromo-5-methoxyphenyl)methyl]triazol-4-yl]propanoic acid
CID 107460880
1-[1-[(2-bromo-5-methoxyphenyl)methyl]triazol-4-yl]-2,2,2-trifluoroethanone
CID 65327077
1-[1-[(4-chlorophenyl)methyl]pyrazol-4-yl]propan-1-one
CID 55110396
[1-[(2-bromo-5-methoxyphenyl)methyl]triazol-4-yl]methanamine
CID 65326569

Frequently Asked Questions

What is the IUPAC name of 1-[1-[(2-bromo-5-methoxyphenyl)methyl]pyrazol-4-yl]propan-1-one?
The IUPAC name of 1-[1-[(2-bromo-5-methoxyphenyl)methyl]pyrazol-4-yl]propan-1-one (CID 65327267) is 1-[1-[(2-bromo-5-methoxyphenyl)methyl]pyrazol-4-yl]propan-1-one.
What is the SMILES notation for 1-[1-[(2-bromo-5-methoxyphenyl)methyl]pyrazol-4-yl]propan-1-one?
The canonical SMILES for 1-[1-[(2-bromo-5-methoxyphenyl)methyl]pyrazol-4-yl]propan-1-one is CCC(=O)c1cnn(Cc2cc(OC)ccc2Br)c1.
What is the InChIKey of 1-[1-[(2-bromo-5-methoxyphenyl)methyl]pyrazol-4-yl]propan-1-one?
The InChIKey is JQQBZYJCVQYEBR-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15BrN2O2/c1-3-14(18)11-7-16-17(9-11)8-10-6-12(19-2)4-5-13(10)15/h4-7,9H,3,8H2,1-2H3.
What are the key properties of 1-[1-[(2-bromo-5-methoxyphenyl)methyl]pyrazol-4-yl]propan-1-one?
1-[1-[(2-bromo-5-methoxyphenyl)methyl]pyrazol-4-yl]propan-1-one has a molecular weight of 323.19 g/mol, XLogP of 3.30, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-[(2-bromo-5-methoxyphenyl)methyl]pyrazol-4-yl]propan-1-one is sourced from PubChem (CID 65327267), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).