1-(2-amino-5-bromophenyl)-2-(1-methylpyrazol-4-yl)ethanone

C12H12BrN3O — CID 82703777

IUPAC1-(2-amino-5-bromophenyl)-2-(1-methylpyrazol-4-yl)ethanone
SMILESCn1cc(CC(=O)c2cc(Br)ccc2N)cn1
InChIInChI=1S/C12H12BrN3O/c1-16-7-8(6-15-16)4-12(17)10-5-9(13)2-3-11(10)14/h2-3,5-7H,4,14H2,1H3
InChIKeySESZIXSJYXOHSN-UHFFFAOYSA-N
MW294.15 g/mol
LogP2.19
Rot. Bonds3

About 1-(2-amino-5-bromophenyl)-2-(1-methylpyrazol-4-yl)ethanone

1-(2-amino-5-bromophenyl)-2-(1-methylpyrazol-4-yl)ethanone (PubChem CID 82703777) has the molecular formula C12H12BrN3O and a molecular weight of 294.15 g/mol. Its IUPAC name is 1-(2-amino-5-bromophenyl)-2-(1-methylpyrazol-4-yl)ethanone.

Molecular Properties

Compound Name1-(2-amino-5-bromophenyl)-2-(1-methylpyrazol-4-yl)ethanone
PubChem CID82703777
Molecular FormulaC12H12BrN3O
Molecular Weight294.15 g/mol
Exact Mass293.02
IUPAC Name1-(2-amino-5-bromophenyl)-2-(1-methylpyrazol-4-yl)ethanone
SMILESCn1cc(CC(=O)c2cc(Br)ccc2N)cn1
InChIInChI=1S/C12H12BrN3O/c1-16-7-8(6-15-16)4-12(17)10-5-9(13)2-3-11(10)14/h2-3,5-7H,4,14H2,1H3
InChIKeySESZIXSJYXOHSN-UHFFFAOYSA-N
XLogP2.19
TPSA60.91 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.15
LogP ≤ 52.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

1-(5-bromo-2-chlorophenyl)-3-(1-methylpyrazol-4-yl)propan-1-one
CID 103024071
1-(3-bromo-2-chlorophenyl)-2-(1-methylpyrazol-4-yl)ethanone
CID 114965321
1-(6-bromonaphthalen-2-yl)-3-(1-methylpyrazol-4-yl)propan-1-one
CID 103023893
1-(2-amino-5-bromophenyl)-2-(4-chlorophenyl)ethanone
CID 82703999
1-(1,3-dimethylpyrazol-4-yl)-2-(1-methylpyrazol-4-yl)ethanone
CID 102802676
1-(5-bromofuran-2-yl)-2-(1-methylpyrazol-4-yl)ethanone
CID 114965218
4-bromo-2-[2-(1-methylpyrazol-4-yl)ethylsulfonyl]aniline
CID 103020538
1-(2,6-dimethyl-3-pyridinyl)-2-(1-methylpyrazol-4-yl)ethanone
CID 105084447
4-bromo-2-[2-(1-methylpyrazol-4-yl)ethylsulfanyl]aniline
CID 103003195
2-amino-4-bromo-N-[(1-methylpyrazol-4-yl)methyl]benzenesulfonamide
CID 61350401
1-(2-amino-5-bromophenyl)-2-(3-hydroxyphenyl)ethanone
CID 82704146
5-bromo-2-iodo-N-methyl-N-[(1-methylpyrazol-4-yl)methyl]benzamide
CID 31844680

Frequently Asked Questions

What is the IUPAC name of 1-(2-amino-5-bromophenyl)-2-(1-methylpyrazol-4-yl)ethanone?
The IUPAC name of 1-(2-amino-5-bromophenyl)-2-(1-methylpyrazol-4-yl)ethanone (CID 82703777) is 1-(2-amino-5-bromophenyl)-2-(1-methylpyrazol-4-yl)ethanone.
What is the SMILES notation for 1-(2-amino-5-bromophenyl)-2-(1-methylpyrazol-4-yl)ethanone?
The canonical SMILES for 1-(2-amino-5-bromophenyl)-2-(1-methylpyrazol-4-yl)ethanone is Cn1cc(CC(=O)c2cc(Br)ccc2N)cn1.
What is the InChIKey of 1-(2-amino-5-bromophenyl)-2-(1-methylpyrazol-4-yl)ethanone?
The InChIKey is SESZIXSJYXOHSN-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12BrN3O/c1-16-7-8(6-15-16)4-12(17)10-5-9(13)2-3-11(10)14/h2-3,5-7H,4,14H2,1H3.
What are the key properties of 1-(2-amino-5-bromophenyl)-2-(1-methylpyrazol-4-yl)ethanone?
1-(2-amino-5-bromophenyl)-2-(1-methylpyrazol-4-yl)ethanone has a molecular weight of 294.15 g/mol, XLogP of 2.19, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-amino-5-bromophenyl)-2-(1-methylpyrazol-4-yl)ethanone is sourced from PubChem (CID 82703777), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).