1-(4-bromo-3-ethyl-1-methylpyrazol-5-yl)-4-(3-methylphenyl)butan-2-one

C17H21BrN2O — CID 105107735

IUPAC1-(4-bromo-3-ethyl-1-methylpyrazol-5-yl)-4-(3-methylphenyl)butan-2-one
SMILESCCc1nn(C)c(CC(=O)CCc2cccc(C)c2)c1Br
InChIInChI=1S/C17H21BrN2O/c1-4-15-17(18)16(20(3)19-15)11-14(21)9-8-13-7-5-6-12(2)10-13/h5-7,10H,4,8-9,11H2,1-3H3
InChIKeyRFPDEUFOLUQHOX-UHFFFAOYSA-N
MW349.27 g/mol
LogP3.80
Rot. Bonds6

About 1-(4-bromo-3-ethyl-1-methylpyrazol-5-yl)-4-(3-methylphenyl)butan-2-one

1-(4-bromo-3-ethyl-1-methylpyrazol-5-yl)-4-(3-methylphenyl)butan-2-one (PubChem CID 105107735) has the molecular formula C17H21BrN2O and a molecular weight of 349.27 g/mol. Its IUPAC name is 1-(4-bromo-3-ethyl-1-methylpyrazol-5-yl)-4-(3-methylphenyl)butan-2-one.

Molecular Properties

Compound Name1-(4-bromo-3-ethyl-1-methylpyrazol-5-yl)-4-(3-methylphenyl)butan-2-one
PubChem CID105107735
Molecular FormulaC17H21BrN2O
Molecular Weight349.27 g/mol
Exact Mass348.08
IUPAC Name1-(4-bromo-3-ethyl-1-methylpyrazol-5-yl)-4-(3-methylphenyl)butan-2-one
SMILESCCc1nn(C)c(CC(=O)CCc2cccc(C)c2)c1Br
InChIInChI=1S/C17H21BrN2O/c1-4-15-17(18)16(20(3)19-15)11-14(21)9-8-13-7-5-6-12(2)10-13/h5-7,10H,4,8-9,11H2,1-3H3
InChIKeyRFPDEUFOLUQHOX-UHFFFAOYSA-N
XLogP3.80
TPSA34.89 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.27
LogP ≤ 53.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze 1-(4-bromo-3-ethyl-1-methylpyrazol-5-yl)-4-(3-methylphenyl)butan-2-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-(4-bromo-3-ethyl-1-methylpyrazol-5-yl)-5-thiophen-2-ylpentan-2-one
CID 105107726
1-(4-bromo-3-ethyl-1-methylpyrazol-5-yl)-4-ethoxybutan-2-one
CID 105107719
4-(3-methylphenyl)-1-(3-methyl-2-pyridinyl)butan-2-one
CID 66448415
1-(4-bromo-3-ethyl-1-methylpyrazol-5-yl)-5-(methylamino)pentan-2-one
CID 116555735
1-(3-methylphenyl)-5-(1-methylpyrazol-4-yl)pentan-3-one
CID 103023672
2-(4-bromo-3-ethyl-1-methylpyrazol-5-yl)-1-(3,5-dibromophenyl)ethanone
CID 107976985
2-(4-bromo-3-ethyl-1-methylpyrazol-5-yl)-1-(2-bromo-3-fluorophenyl)ethanone
CID 114977949
1-(1-butan-2-ylpyrazol-3-yl)-4-(3-methylphenyl)butan-2-one
CID 105105474
4-(3-methylphenyl)-1-(2-propyl-1,2,4-triazol-3-yl)butan-2-one
CID 105112161
1-(3-bromo-2-chlorophenyl)-2-(4-bromo-3-ethyl-1-methylpyrazol-5-yl)ethanone
CID 114978090
2-(4-bromo-3-ethyl-1-methylpyrazol-5-yl)-1-(1,3-dimethylpyrazol-4-yl)ethanone
CID 102802797
4-(3-methylphenyl)-1-(1,3-thiazol-2-yl)butan-2-one
CID 105118053

Frequently Asked Questions

What is the IUPAC name of 1-(4-bromo-3-ethyl-1-methylpyrazol-5-yl)-4-(3-methylphenyl)butan-2-one?
The IUPAC name of 1-(4-bromo-3-ethyl-1-methylpyrazol-5-yl)-4-(3-methylphenyl)butan-2-one (CID 105107735) is 1-(4-bromo-3-ethyl-1-methylpyrazol-5-yl)-4-(3-methylphenyl)butan-2-one.
What is the SMILES notation for 1-(4-bromo-3-ethyl-1-methylpyrazol-5-yl)-4-(3-methylphenyl)butan-2-one?
The canonical SMILES for 1-(4-bromo-3-ethyl-1-methylpyrazol-5-yl)-4-(3-methylphenyl)butan-2-one is CCc1nn(C)c(CC(=O)CCc2cccc(C)c2)c1Br.
What is the InChIKey of 1-(4-bromo-3-ethyl-1-methylpyrazol-5-yl)-4-(3-methylphenyl)butan-2-one?
The InChIKey is RFPDEUFOLUQHOX-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21BrN2O/c1-4-15-17(18)16(20(3)19-15)11-14(21)9-8-13-7-5-6-12(2)10-13/h5-7,10H,4,8-9,11H2,1-3H3.
What are the key properties of 1-(4-bromo-3-ethyl-1-methylpyrazol-5-yl)-4-(3-methylphenyl)butan-2-one?
1-(4-bromo-3-ethyl-1-methylpyrazol-5-yl)-4-(3-methylphenyl)butan-2-one has a molecular weight of 349.27 g/mol, XLogP of 3.80, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-bromo-3-ethyl-1-methylpyrazol-5-yl)-4-(3-methylphenyl)butan-2-one is sourced from PubChem (CID 105107735), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).