1-(3-amino-5-bromophenyl)-3-(2-methylpyrazol-3-yl)propan-1-one

C13H14BrN3O — CID 103023983

IUPAC1-(3-amino-5-bromophenyl)-3-(2-methylpyrazol-3-yl)propan-1-one
SMILESCn1nccc1CCC(=O)c1cc(N)cc(Br)c1
InChIInChI=1S/C13H14BrN3O/c1-17-12(4-5-16-17)2-3-13(18)9-6-10(14)8-11(15)7-9/h4-8H,2-3,15H2,1H3
InChIKeyQVZNTVWWLPATSP-UHFFFAOYSA-N
MW308.18 g/mol
LogP2.58
Rot. Bonds4

About 1-(3-amino-5-bromophenyl)-3-(2-methylpyrazol-3-yl)propan-1-one

1-(3-amino-5-bromophenyl)-3-(2-methylpyrazol-3-yl)propan-1-one (PubChem CID 103023983) has the molecular formula C13H14BrN3O and a molecular weight of 308.18 g/mol. Its IUPAC name is 1-(3-amino-5-bromophenyl)-3-(2-methylpyrazol-3-yl)propan-1-one.

Molecular Properties

Compound Name1-(3-amino-5-bromophenyl)-3-(2-methylpyrazol-3-yl)propan-1-one
PubChem CID103023983
Molecular FormulaC13H14BrN3O
Molecular Weight308.18 g/mol
Exact Mass307.03
IUPAC Name1-(3-amino-5-bromophenyl)-3-(2-methylpyrazol-3-yl)propan-1-one
SMILESCn1nccc1CCC(=O)c1cc(N)cc(Br)c1
InChIInChI=1S/C13H14BrN3O/c1-17-12(4-5-16-17)2-3-13(18)9-6-10(14)8-11(15)7-9/h4-8H,2-3,15H2,1H3
InChIKeyQVZNTVWWLPATSP-UHFFFAOYSA-N
XLogP2.58
TPSA60.91 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.18
LogP ≤ 52.58
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-(1,3-dihydro-2-benzofuran-5-yl)-3-(2-methylpyrazol-3-yl)propan-1-one
CID 103024345
1-(3-iodophenyl)-3-(2-methylpyrazol-3-yl)propan-1-one
CID 103024292
1-(5-amino-1-methylpyrazol-4-yl)-3-(2-methylpyrazol-3-yl)propan-1-one
CID 103007545
3-(2-methylpyrazol-3-yl)-1-pyridin-3-ylpropan-1-one
CID 103007247
1-(5-iodothiophen-3-yl)-3-(2-methylpyrazol-3-yl)propan-1-one
CID 103024317
1-(5-bromothiophen-2-yl)-3-(2-methylpyrazol-3-yl)propan-1-one
CID 103007478
1-(3-bromothiophen-2-yl)-3-(2-methylpyrazol-3-yl)propan-1-one
CID 103024409
1-(3-aminonaphthalen-2-yl)-3-(2-methylpyrazol-3-yl)propan-1-one
CID 103023608
3-(2-methylpyrazol-3-yl)-1-(1,2,3,4-tetrahydroquinolin-6-yl)propan-1-one
CID 103023537
4-ethyl-1-(2-methylpyrazol-3-yl)hexan-3-one
CID 103024188
1-(furan-2-yl)-3-(2-methylpyrazol-3-yl)propan-1-one
CID 103007384
1-(1-methylpyrazol-3-yl)-3-(2-methylpyrazol-3-yl)propan-1-one
CID 103007529

Frequently Asked Questions

What is the IUPAC name of 1-(3-amino-5-bromophenyl)-3-(2-methylpyrazol-3-yl)propan-1-one?
The IUPAC name of 1-(3-amino-5-bromophenyl)-3-(2-methylpyrazol-3-yl)propan-1-one (CID 103023983) is 1-(3-amino-5-bromophenyl)-3-(2-methylpyrazol-3-yl)propan-1-one.
What is the SMILES notation for 1-(3-amino-5-bromophenyl)-3-(2-methylpyrazol-3-yl)propan-1-one?
The canonical SMILES for 1-(3-amino-5-bromophenyl)-3-(2-methylpyrazol-3-yl)propan-1-one is Cn1nccc1CCC(=O)c1cc(N)cc(Br)c1.
What is the InChIKey of 1-(3-amino-5-bromophenyl)-3-(2-methylpyrazol-3-yl)propan-1-one?
The InChIKey is QVZNTVWWLPATSP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14BrN3O/c1-17-12(4-5-16-17)2-3-13(18)9-6-10(14)8-11(15)7-9/h4-8H,2-3,15H2,1H3.
What are the key properties of 1-(3-amino-5-bromophenyl)-3-(2-methylpyrazol-3-yl)propan-1-one?
1-(3-amino-5-bromophenyl)-3-(2-methylpyrazol-3-yl)propan-1-one has a molecular weight of 308.18 g/mol, XLogP of 2.58, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-amino-5-bromophenyl)-3-(2-methylpyrazol-3-yl)propan-1-one is sourced from PubChem (CID 103023983), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).