1-(4-bromo-3-ethyl-1-methylpyrazol-5-yl)-2-(2-fluorophenyl)butan-2-amine

C16H21BrFN3 — CID 115996374

IUPAC1-(4-bromo-3-ethyl-1-methylpyrazol-5-yl)-2-(2-fluorophenyl)butan-2-amine
SMILESCCc1nn(C)c(CC(N)(CC)c2ccccc2F)c1Br
InChIInChI=1S/C16H21BrFN3/c1-4-13-15(17)14(21(3)20-13)10-16(19,5-2)11-8-6-7-9-12(11)18/h6-9H,4-5,10,19H2,1-3H3
InChIKeyPTOOSHHMUNVDGZ-UHFFFAOYSA-N
MW354.27 g/mol
LogP3.69
Rot. Bonds5

About 1-(4-bromo-3-ethyl-1-methylpyrazol-5-yl)-2-(2-fluorophenyl)butan-2-amine

1-(4-bromo-3-ethyl-1-methylpyrazol-5-yl)-2-(2-fluorophenyl)butan-2-amine (PubChem CID 115996374) has the molecular formula C16H21BrFN3 and a molecular weight of 354.27 g/mol. Its IUPAC name is 1-(4-bromo-3-ethyl-1-methylpyrazol-5-yl)-2-(2-fluorophenyl)butan-2-amine.

Molecular Properties

Compound Name1-(4-bromo-3-ethyl-1-methylpyrazol-5-yl)-2-(2-fluorophenyl)butan-2-amine
PubChem CID115996374
Molecular FormulaC16H21BrFN3
Molecular Weight354.27 g/mol
Exact Mass353.09
IUPAC Name1-(4-bromo-3-ethyl-1-methylpyrazol-5-yl)-2-(2-fluorophenyl)butan-2-amine
SMILESCCc1nn(C)c(CC(N)(CC)c2ccccc2F)c1Br
InChIInChI=1S/C16H21BrFN3/c1-4-13-15(17)14(21(3)20-13)10-16(19,5-2)11-8-6-7-9-12(11)18/h6-9H,4-5,10,19H2,1-3H3
InChIKeyPTOOSHHMUNVDGZ-UHFFFAOYSA-N
XLogP3.69
TPSA43.84 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.27
LogP ≤ 53.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 1-(4-bromo-3-ethyl-1-methylpyrazol-5-yl)-2-(2-fluorophenyl)butan-2-amine 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)-3-(2-fluorophenyl)-2-methylpropan-2-amine
CID 114833608
4-bromo-5-[3-bromo-2-(2-fluorophenyl)propyl]-3-ethyl-1-methylpyrazole
CID 79455153
2-(2-fluorophenyl)-1-phenylbutan-2-amine
CID 79007656
4-bromo-5-[2-(bromomethyl)-2-ethylbutyl]-3-ethyl-1-methylpyrazole
CID 66050243
4-bromo-5-[2-(chloromethyl)-2-methylbutyl]-3-ethyl-1-methylpyrazole
CID 66033623
1-(5-bromo-2-fluorophenyl)-2-(2-fluorophenyl)butan-2-amine
CID 115996357
1-(4-bromo-3-ethyl-1-methylpyrazol-5-yl)-3-(3-fluorophenyl)-2-methylpropan-2-ol
CID 114833226
2-(4-bromo-3-ethyl-1-methylpyrazol-5-yl)-1-(2-bromo-3-fluorophenyl)ethanone
CID 114977949
4-bromo-5-(3-chloro-2,2-dimethylpropyl)-3-ethyl-1-methylpyrazole
CID 66058486
4-bromo-5-(bromomethyl)-3-ethyl-1-methylpyrazole
CID 81223578
2-[[(4-bromo-3-ethyl-1-methylpyrazol-5-yl)methylamino]methyl]phenol
CID 114331951
[2-(4-bromo-3-ethyl-1-methylpyrazol-5-yl)-1-(2-chloro-6-fluorophenyl)ethyl]hydrazine
CID 105314861

Frequently Asked Questions

What is the IUPAC name of 1-(4-bromo-3-ethyl-1-methylpyrazol-5-yl)-2-(2-fluorophenyl)butan-2-amine?
The IUPAC name of 1-(4-bromo-3-ethyl-1-methylpyrazol-5-yl)-2-(2-fluorophenyl)butan-2-amine (CID 115996374) is 1-(4-bromo-3-ethyl-1-methylpyrazol-5-yl)-2-(2-fluorophenyl)butan-2-amine.
What is the SMILES notation for 1-(4-bromo-3-ethyl-1-methylpyrazol-5-yl)-2-(2-fluorophenyl)butan-2-amine?
The canonical SMILES for 1-(4-bromo-3-ethyl-1-methylpyrazol-5-yl)-2-(2-fluorophenyl)butan-2-amine is CCc1nn(C)c(CC(N)(CC)c2ccccc2F)c1Br.
What is the InChIKey of 1-(4-bromo-3-ethyl-1-methylpyrazol-5-yl)-2-(2-fluorophenyl)butan-2-amine?
The InChIKey is PTOOSHHMUNVDGZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21BrFN3/c1-4-13-15(17)14(21(3)20-13)10-16(19,5-2)11-8-6-7-9-12(11)18/h6-9H,4-5,10,19H2,1-3H3.
What are the key properties of 1-(4-bromo-3-ethyl-1-methylpyrazol-5-yl)-2-(2-fluorophenyl)butan-2-amine?
1-(4-bromo-3-ethyl-1-methylpyrazol-5-yl)-2-(2-fluorophenyl)butan-2-amine has a molecular weight of 354.27 g/mol, XLogP of 3.69, 5 rotatable bonds, 1 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)-2-(2-fluorophenyl)butan-2-amine is sourced from PubChem (CID 115996374), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).