1-(4-bromo-1,3-dimethylpyrazol-5-yl)-4-(4-methylphenyl)butan-2-amine

C16H22BrN3 — CID 105161042

IUPAC1-(4-bromo-1,3-dimethylpyrazol-5-yl)-4-(4-methylphenyl)butan-2-amine
SMILESCc1ccc(CCC(N)Cc2c(Br)c(C)nn2C)cc1
InChIInChI=1S/C16H22BrN3/c1-11-4-6-13(7-5-11)8-9-14(18)10-15-16(17)12(2)19-20(15)3/h4-7,14H,8-10,18H2,1-3H3
InChIKeyIFHONGSWLJSBMX-UHFFFAOYSA-N
MW336.28 g/mol
LogP3.30
Rot. Bonds5

About 1-(4-bromo-1,3-dimethylpyrazol-5-yl)-4-(4-methylphenyl)butan-2-amine

1-(4-bromo-1,3-dimethylpyrazol-5-yl)-4-(4-methylphenyl)butan-2-amine (PubChem CID 105161042) has the molecular formula C16H22BrN3 and a molecular weight of 336.28 g/mol. Its IUPAC name is 1-(4-bromo-1,3-dimethylpyrazol-5-yl)-4-(4-methylphenyl)butan-2-amine.

Molecular Properties

Compound Name1-(4-bromo-1,3-dimethylpyrazol-5-yl)-4-(4-methylphenyl)butan-2-amine
PubChem CID105161042
Molecular FormulaC16H22BrN3
Molecular Weight336.28 g/mol
Exact Mass335.10
IUPAC Name1-(4-bromo-1,3-dimethylpyrazol-5-yl)-4-(4-methylphenyl)butan-2-amine
SMILESCc1ccc(CCC(N)Cc2c(Br)c(C)nn2C)cc1
InChIInChI=1S/C16H22BrN3/c1-11-4-6-13(7-5-11)8-9-14(18)10-15-16(17)12(2)19-20(15)3/h4-7,14H,8-10,18H2,1-3H3
InChIKeyIFHONGSWLJSBMX-UHFFFAOYSA-N
XLogP3.30
TPSA43.84 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.28
LogP ≤ 53.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-(4-bromo-1,3-dimethylpyrazol-5-yl)-3-(3,4-difluorophenyl)propan-2-amine
CID 105000432
1-(4-methylphenyl)-4-(1,3,5-trimethylpyrazol-4-yl)butan-2-amine
CID 105088724
1-(4-chloro-1-ethyl-3-methylpyrazol-5-yl)-4-(4-methylphenyl)butan-2-amine
CID 105160058
1-(4-chloro-1,3-dimethylpyrazol-5-yl)-4-(3-methylphenyl)butan-2-amine
CID 105158909
1-(4-bromo-1,3-dimethylpyrazol-5-yl)-N-methyl-4-(3-methylphenyl)butan-2-amine
CID 105160993
[1-(4-bromo-1,3-dimethylpyrazol-5-yl)-3-(4-bromophenyl)propan-2-yl]hydrazine
CID 105195516
1-(4-bromophenyl)-4-(1,3,5-trimethylpyrazol-4-yl)butan-2-amine
CID 105089316
4-(4-methylphenyl)-1-phenylbutan-2-amine
CID 55084075
4-(4-methylphenyl)-1-(2-propyl-1,2,4-triazol-3-yl)butan-2-amine
CID 105162668
1-(4-bromo-1,3-dimethylpyrazol-5-yl)-4-(2-methylphenyl)butan-2-ol
CID 105108296
[1-(4-bromo-1,3-dimethylpyrazol-5-yl)-3-(4-fluorophenyl)propan-2-yl]hydrazine
CID 105198272
2-(4-bromo-1,3-dimethylpyrazol-5-yl)-1-(5-methylthiophen-2-yl)ethanamine
CID 105000529

Frequently Asked Questions

What is the IUPAC name of 1-(4-bromo-1,3-dimethylpyrazol-5-yl)-4-(4-methylphenyl)butan-2-amine?
The IUPAC name of 1-(4-bromo-1,3-dimethylpyrazol-5-yl)-4-(4-methylphenyl)butan-2-amine (CID 105161042) is 1-(4-bromo-1,3-dimethylpyrazol-5-yl)-4-(4-methylphenyl)butan-2-amine.
What is the SMILES notation for 1-(4-bromo-1,3-dimethylpyrazol-5-yl)-4-(4-methylphenyl)butan-2-amine?
The canonical SMILES for 1-(4-bromo-1,3-dimethylpyrazol-5-yl)-4-(4-methylphenyl)butan-2-amine is Cc1ccc(CCC(N)Cc2c(Br)c(C)nn2C)cc1.
What is the InChIKey of 1-(4-bromo-1,3-dimethylpyrazol-5-yl)-4-(4-methylphenyl)butan-2-amine?
The InChIKey is IFHONGSWLJSBMX-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22BrN3/c1-11-4-6-13(7-5-11)8-9-14(18)10-15-16(17)12(2)19-20(15)3/h4-7,14H,8-10,18H2,1-3H3.
What are the key properties of 1-(4-bromo-1,3-dimethylpyrazol-5-yl)-4-(4-methylphenyl)butan-2-amine?
1-(4-bromo-1,3-dimethylpyrazol-5-yl)-4-(4-methylphenyl)butan-2-amine has a molecular weight of 336.28 g/mol, XLogP of 3.30, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-bromo-1,3-dimethylpyrazol-5-yl)-4-(4-methylphenyl)butan-2-amine is sourced from PubChem (CID 105161042), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).