1-[4-bromo-1-[(4-methoxyphenyl)methyl]-3-methylpyrazol-5-yl]ethanone

C14H15BrN2O2 — CID 90162740

IUPAC1-[4-bromo-1-[(4-methoxyphenyl)methyl]-3-methylpyrazol-5-yl]ethanone
SMILESCOc1ccc(Cn2nc(C)c(Br)c2C(C)=O)cc1
InChIInChI=1S/C14H15BrN2O2/c1-9-13(15)14(10(2)18)17(16-9)8-11-4-6-12(19-3)7-5-11/h4-7H,8H2,1-3H3
InChIKeyLITZBPITLHPNTQ-UHFFFAOYSA-N
MW323.19 g/mol
LogP3.21
Rot. Bonds4

About 1-[4-bromo-1-[(4-methoxyphenyl)methyl]-3-methylpyrazol-5-yl]ethanone

1-[4-bromo-1-[(4-methoxyphenyl)methyl]-3-methylpyrazol-5-yl]ethanone (PubChem CID 90162740) has the molecular formula C14H15BrN2O2 and a molecular weight of 323.19 g/mol. Its IUPAC name is 1-[4-bromo-1-[(4-methoxyphenyl)methyl]-3-methylpyrazol-5-yl]ethanone.

Molecular Properties

Compound Name1-[4-bromo-1-[(4-methoxyphenyl)methyl]-3-methylpyrazol-5-yl]ethanone
PubChem CID90162740
Molecular FormulaC14H15BrN2O2
Molecular Weight323.19 g/mol
Exact Mass322.03
IUPAC Name1-[4-bromo-1-[(4-methoxyphenyl)methyl]-3-methylpyrazol-5-yl]ethanone
SMILESCOc1ccc(Cn2nc(C)c(Br)c2C(C)=O)cc1
InChIInChI=1S/C14H15BrN2O2/c1-9-13(15)14(10(2)18)17(16-9)8-11-4-6-12(19-3)7-5-11/h4-7H,8H2,1-3H3
InChIKeyLITZBPITLHPNTQ-UHFFFAOYSA-N
XLogP3.21
TPSA44.12 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.19
LogP ≤ 53.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

3-[(4-methoxyphenyl)methyl]-5-methyltriazole-4-carboxylic acid
CID 82384081
ethyl 4-[(3-methoxy-3-oxopropanoyl)amino]-1-[(4-methoxyphenyl)methyl]-3-methylpyrazole-5-carboxylate
CID 140830760
methyl 5-(chloromethyl)-3-[(4-methoxyphenyl)methyl]triazole-4-carboxylate
CID 155422677
1-[(4-methoxyphenyl)methyl]-5-methylpyrazole-3-carboxylic acid
CID 82295045
dimethyl 1-[(4-methoxyphenyl)methyl]-4-nitropyrazole-3,5-dicarboxylate
CID 169191319
methyl 3-bromo-1-[(4-methoxyphenyl)methyl]indazole-6-carboxylate
CID 175654005
2-(4-bromo-3,5-dimethylpyrazol-1-yl)-N-(4-methoxyphenyl)acetamide
CID 15943425
carbon dioxide;methyl 1-[(4-methoxyphenyl)methyl]-4-methylpyrazole-5-carboxylate
CID 159506500
N-(4-methoxyphenyl)-3,5-dimethyl-1-[(4-methylphenyl)methyl]pyrazole-4-carboxamide
CID 9042194
N-[(4-methoxyphenyl)methyl]-3,5-dimethyl-1-[(4-methylphenyl)methyl]pyrazole-4-carboxamide
CID 9208102
2-[(4-methoxyphenyl)methyl]-5-methylpyrazol-3-amine
CID 23377749
5-bromo-1-[(4-methoxyphenyl)methyl]pyrazolo[5,4-d][1,3]thiazole-3-carboxylic acid
CID 126622966

Frequently Asked Questions

What is the IUPAC name of 1-[4-bromo-1-[(4-methoxyphenyl)methyl]-3-methylpyrazol-5-yl]ethanone?
The IUPAC name of 1-[4-bromo-1-[(4-methoxyphenyl)methyl]-3-methylpyrazol-5-yl]ethanone (CID 90162740) is 1-[4-bromo-1-[(4-methoxyphenyl)methyl]-3-methylpyrazol-5-yl]ethanone.
What is the SMILES notation for 1-[4-bromo-1-[(4-methoxyphenyl)methyl]-3-methylpyrazol-5-yl]ethanone?
The canonical SMILES for 1-[4-bromo-1-[(4-methoxyphenyl)methyl]-3-methylpyrazol-5-yl]ethanone is COc1ccc(Cn2nc(C)c(Br)c2C(C)=O)cc1.
What is the InChIKey of 1-[4-bromo-1-[(4-methoxyphenyl)methyl]-3-methylpyrazol-5-yl]ethanone?
The InChIKey is LITZBPITLHPNTQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15BrN2O2/c1-9-13(15)14(10(2)18)17(16-9)8-11-4-6-12(19-3)7-5-11/h4-7H,8H2,1-3H3.
What are the key properties of 1-[4-bromo-1-[(4-methoxyphenyl)methyl]-3-methylpyrazol-5-yl]ethanone?
1-[4-bromo-1-[(4-methoxyphenyl)methyl]-3-methylpyrazol-5-yl]ethanone has a molecular weight of 323.19 g/mol, XLogP of 3.21, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-bromo-1-[(4-methoxyphenyl)methyl]-3-methylpyrazol-5-yl]ethanone is sourced from PubChem (CID 90162740), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).