1-(4-bromophenyl)-4-(1,3,5-trimethylpyrazol-4-yl)butan-2-amine

C16H22BrN3 — CID 105089316

IUPAC1-(4-bromophenyl)-4-(1,3,5-trimethylpyrazol-4-yl)butan-2-amine
SMILESCc1nn(C)c(C)c1CCC(N)Cc1ccc(Br)cc1
InChIInChI=1S/C16H22BrN3/c1-11-16(12(2)20(3)19-11)9-8-15(18)10-13-4-6-14(17)7-5-13/h4-7,15H,8-10,18H2,1-3H3
InChIKeySDRZVYSYWRTRLH-UHFFFAOYSA-N
MW336.28 g/mol
LogP3.30
Rot. Bonds5

About 1-(4-bromophenyl)-4-(1,3,5-trimethylpyrazol-4-yl)butan-2-amine

1-(4-bromophenyl)-4-(1,3,5-trimethylpyrazol-4-yl)butan-2-amine (PubChem CID 105089316) has the molecular formula C16H22BrN3 and a molecular weight of 336.28 g/mol. Its IUPAC name is 1-(4-bromophenyl)-4-(1,3,5-trimethylpyrazol-4-yl)butan-2-amine.

Molecular Properties

Compound Name1-(4-bromophenyl)-4-(1,3,5-trimethylpyrazol-4-yl)butan-2-amine
PubChem CID105089316
Molecular FormulaC16H22BrN3
Molecular Weight336.28 g/mol
Exact Mass335.10
IUPAC Name1-(4-bromophenyl)-4-(1,3,5-trimethylpyrazol-4-yl)butan-2-amine
SMILESCc1nn(C)c(C)c1CCC(N)Cc1ccc(Br)cc1
InChIInChI=1S/C16H22BrN3/c1-11-16(12(2)20(3)19-11)9-8-15(18)10-13-4-6-14(17)7-5-13/h4-7,15H,8-10,18H2,1-3H3
InChIKeySDRZVYSYWRTRLH-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-methylphenyl)-4-(1,3,5-trimethylpyrazol-4-yl)butan-2-amine
CID 105088724
1-(4-bromophenyl)-3-(1,3,5-trimethylpyrazol-4-yl)propan-2-amine
CID 105089319
1-(4-bromophenyl)-4-(1,3,5-trimethylpyrazol-4-yl)butan-2-ol
CID 105077459
1-(3,4-difluorophenyl)-4-(1,3,5-trimethylpyrazol-4-yl)butan-2-amine
CID 105176047
1-(3-chloro-4-fluorophenyl)-4-(1,3,5-trimethylpyrazol-4-yl)butan-2-amine
CID 103043410
1-(4-bromophenyl)-N-[(1,3,5-trimethylpyrazol-4-yl)methyl]propan-2-amine
CID 43695533
1-(4-methyl-1,3-thiazol-2-yl)-4-(1,3,5-trimethylpyrazol-4-yl)butan-2-amine
CID 105171577
[1-(4-iodophenyl)-4-(1,3,5-trimethylpyrazol-4-yl)butan-2-yl]hydrazine
CID 105310364
7-methyl-1-(1,3,5-trimethylpyrazol-4-yl)octan-3-amine
CID 105177156
1-cyclopropyl-4-(1,3,5-trimethylpyrazol-4-yl)butan-2-amine
CID 105152911
1-(4-bromo-1,3-dimethylpyrazol-5-yl)-4-(4-methylphenyl)butan-2-amine
CID 105161042
[1-(5-bromo-3-pyridinyl)-4-(1,3,5-trimethylpyrazol-4-yl)butan-2-yl]hydrazine
CID 105334822

Frequently Asked Questions

What is the IUPAC name of 1-(4-bromophenyl)-4-(1,3,5-trimethylpyrazol-4-yl)butan-2-amine?
The IUPAC name of 1-(4-bromophenyl)-4-(1,3,5-trimethylpyrazol-4-yl)butan-2-amine (CID 105089316) is 1-(4-bromophenyl)-4-(1,3,5-trimethylpyrazol-4-yl)butan-2-amine.
What is the SMILES notation for 1-(4-bromophenyl)-4-(1,3,5-trimethylpyrazol-4-yl)butan-2-amine?
The canonical SMILES for 1-(4-bromophenyl)-4-(1,3,5-trimethylpyrazol-4-yl)butan-2-amine is Cc1nn(C)c(C)c1CCC(N)Cc1ccc(Br)cc1.
What is the InChIKey of 1-(4-bromophenyl)-4-(1,3,5-trimethylpyrazol-4-yl)butan-2-amine?
The InChIKey is SDRZVYSYWRTRLH-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22BrN3/c1-11-16(12(2)20(3)19-11)9-8-15(18)10-13-4-6-14(17)7-5-13/h4-7,15H,8-10,18H2,1-3H3.
What are the key properties of 1-(4-bromophenyl)-4-(1,3,5-trimethylpyrazol-4-yl)butan-2-amine?
1-(4-bromophenyl)-4-(1,3,5-trimethylpyrazol-4-yl)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-bromophenyl)-4-(1,3,5-trimethylpyrazol-4-yl)butan-2-amine is sourced from PubChem (CID 105089316), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).