1-[1-[(5-bromo-2-fluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]butan-2-amine

C16H21BrFN3 — CID 62731319

IUPAC1-[1-[(5-bromo-2-fluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]butan-2-amine
SMILESCCC(N)Cc1c(C)nn(Cc2cc(Br)ccc2F)c1C
InChIInChI=1S/C16H21BrFN3/c1-4-14(19)8-15-10(2)20-21(11(15)3)9-12-7-13(17)5-6-16(12)18/h5-7,14H,4,8-9,19H2,1-3H3
InChIKeyOMKPIHQECWBQMY-UHFFFAOYSA-N
MW354.27 g/mol
LogP3.73
Rot. Bonds5

About 1-[1-[(5-bromo-2-fluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]butan-2-amine

1-[1-[(5-bromo-2-fluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]butan-2-amine (PubChem CID 62731319) has the molecular formula C16H21BrFN3 and a molecular weight of 354.27 g/mol. Its IUPAC name is 1-[1-[(5-bromo-2-fluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]butan-2-amine.

Molecular Properties

Compound Name1-[1-[(5-bromo-2-fluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]butan-2-amine
PubChem CID62731319
Molecular FormulaC16H21BrFN3
Molecular Weight354.27 g/mol
Exact Mass353.09
IUPAC Name1-[1-[(5-bromo-2-fluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]butan-2-amine
SMILESCCC(N)Cc1c(C)nn(Cc2cc(Br)ccc2F)c1C
InChIInChI=1S/C16H21BrFN3/c1-4-14(19)8-15-10(2)20-21(11(15)3)9-12-7-13(17)5-6-16(12)18/h5-7,14H,4,8-9,19H2,1-3H3
InChIKeyOMKPIHQECWBQMY-UHFFFAOYSA-N
XLogP3.73
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 ≤ 53.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 1-[1-[(5-bromo-2-fluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]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-[(5-bromo-2-fluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]methanamine
CID 43647471
1-[1-[(2,4-difluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]butan-2-amine
CID 62729526
1-[1-[(5-bromo-2-pyridinyl)methyl]-3,5-dimethylpyrazol-4-yl]butan-2-amine
CID 104811061
1-[3,5-dimethyl-1-[(3-methylphenyl)methyl]pyrazol-4-yl]butan-2-amine
CID 62730775
1-[(5-bromo-2-fluorophenyl)methyl]-3,5-dimethyl-4-nitropyrazole
CID 47214236
1-[3,5-dimethyl-1-(thiophen-3-ylmethyl)pyrazol-4-yl]butan-2-amine
CID 63094958
1-[3,5-dimethyl-1-(2,2,2-trifluoroethyl)pyrazol-4-yl]butan-2-amine
CID 62730420
1-[1-[(4-bromo-2-fluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]propan-1-ol
CID 62730540
4-bromo-1-[(2,5-difluorophenyl)methyl]-3,5-dimethylpyrazole
CID 62128749
1-[3,5-dimethyl-1-[(1-methylpyrazol-4-yl)methyl]pyrazol-4-yl]butan-2-amine
CID 62731853
3-[(4-ethyl-3,5-dimethylpyrazol-1-yl)methyl]-4-fluorobenzohydrazide
CID 107458941
1-[(5-chloro-2-fluorophenyl)methyl]-4-(1-chloropropyl)-3,5-dimethylpyrazole
CID 103049913

Frequently Asked Questions

What is the IUPAC name of 1-[1-[(5-bromo-2-fluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]butan-2-amine?
The IUPAC name of 1-[1-[(5-bromo-2-fluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]butan-2-amine (CID 62731319) is 1-[1-[(5-bromo-2-fluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]butan-2-amine.
What is the SMILES notation for 1-[1-[(5-bromo-2-fluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]butan-2-amine?
The canonical SMILES for 1-[1-[(5-bromo-2-fluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]butan-2-amine is CCC(N)Cc1c(C)nn(Cc2cc(Br)ccc2F)c1C.
What is the InChIKey of 1-[1-[(5-bromo-2-fluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]butan-2-amine?
The InChIKey is OMKPIHQECWBQMY-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21BrFN3/c1-4-14(19)8-15-10(2)20-21(11(15)3)9-12-7-13(17)5-6-16(12)18/h5-7,14H,4,8-9,19H2,1-3H3.
What are the key properties of 1-[1-[(5-bromo-2-fluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]butan-2-amine?
1-[1-[(5-bromo-2-fluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]butan-2-amine has a molecular weight of 354.27 g/mol, XLogP of 3.73, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-[(5-bromo-2-fluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]butan-2-amine is sourced from PubChem (CID 62731319), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).