4-amino-2-[(3-bromophenyl)methyl]-5-methyl-1H-pyrazol-3-one

C11H12BrN3O — CID 103995330

IUPAC4-amino-2-[(3-bromophenyl)methyl]-5-methyl-1H-pyrazol-3-one
SMILESCc1[nH]n(Cc2cccc(Br)c2)c(=O)c1N
InChIInChI=1S/C11H12BrN3O/c1-7-10(13)11(16)15(14-7)6-8-3-2-4-9(12)5-8/h2-5,14H,6,13H2,1H3
InChIKeyUWEFFQSLPBWSSF-UHFFFAOYSA-N
MW282.14 g/mol
LogP1.88
Rot. Bonds2

About 4-amino-2-[(3-bromophenyl)methyl]-5-methyl-1H-pyrazol-3-one

4-amino-2-[(3-bromophenyl)methyl]-5-methyl-1H-pyrazol-3-one (PubChem CID 103995330) has the molecular formula C11H12BrN3O and a molecular weight of 282.14 g/mol. Its IUPAC name is 4-amino-2-[(3-bromophenyl)methyl]-5-methyl-1H-pyrazol-3-one.

Molecular Properties

Compound Name4-amino-2-[(3-bromophenyl)methyl]-5-methyl-1H-pyrazol-3-one
PubChem CID103995330
Molecular FormulaC11H12BrN3O
Molecular Weight282.14 g/mol
Exact Mass281.02
IUPAC Name4-amino-2-[(3-bromophenyl)methyl]-5-methyl-1H-pyrazol-3-one
SMILESCc1[nH]n(Cc2cccc(Br)c2)c(=O)c1N
InChIInChI=1S/C11H12BrN3O/c1-7-10(13)11(16)15(14-7)6-8-3-2-4-9(12)5-8/h2-5,14H,6,13H2,1H3
InChIKeyUWEFFQSLPBWSSF-UHFFFAOYSA-N
XLogP1.88
TPSA63.81 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.14
LogP ≤ 51.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

4-amino-2-[(3-bromophenyl)methyl]-5-propan-2-yl-1H-pyrazol-3-one
CID 113363200
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1-[(3-bromophenyl)methyl]pyrrole-2,5-dione
CID 60976377
2-[(3-chlorophenyl)methyl]-5-methyl-4-phenyl-1H-pyrazol-3-one
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4-amino-2-[(3-fluorophenyl)methyl]-5-phenyl-1H-pyrazol-3-one
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1-[(3-bromophenyl)methyl]-3,4-dimethylpyrrolidine-2,5-dione
CID 59017825
1-[(3-bromophenyl)methyl]azepane-2,7-dione
CID 60976376
2-[(3-bromophenyl)methyl]-5-tert-butyl-1H-pyrazole-3-thione
CID 55196953
1-[(3-bromophenyl)methyl]-5-methylpyrazol-3-amine
CID 63276741
4-amino-2-[(3-chlorophenyl)methyl]-5-cyclopropyl-1H-pyrazol-3-one
CID 113363195
1-[(3-bromophenyl)methyl]imidazolidine-2,4,5-trione
CID 61410415
1-bromo-3-ethylbenzene;ethane
CID 143778556

Frequently Asked Questions

What is the IUPAC name of 4-amino-2-[(3-bromophenyl)methyl]-5-methyl-1H-pyrazol-3-one?
The IUPAC name of 4-amino-2-[(3-bromophenyl)methyl]-5-methyl-1H-pyrazol-3-one (CID 103995330) is 4-amino-2-[(3-bromophenyl)methyl]-5-methyl-1H-pyrazol-3-one.
What is the SMILES notation for 4-amino-2-[(3-bromophenyl)methyl]-5-methyl-1H-pyrazol-3-one?
The canonical SMILES for 4-amino-2-[(3-bromophenyl)methyl]-5-methyl-1H-pyrazol-3-one is Cc1[nH]n(Cc2cccc(Br)c2)c(=O)c1N.
What is the InChIKey of 4-amino-2-[(3-bromophenyl)methyl]-5-methyl-1H-pyrazol-3-one?
The InChIKey is UWEFFQSLPBWSSF-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12BrN3O/c1-7-10(13)11(16)15(14-7)6-8-3-2-4-9(12)5-8/h2-5,14H,6,13H2,1H3.
What are the key properties of 4-amino-2-[(3-bromophenyl)methyl]-5-methyl-1H-pyrazol-3-one?
4-amino-2-[(3-bromophenyl)methyl]-5-methyl-1H-pyrazol-3-one has a molecular weight of 282.14 g/mol, XLogP of 1.88, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-2-[(3-bromophenyl)methyl]-5-methyl-1H-pyrazol-3-one is sourced from PubChem (CID 103995330), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).