1-(4-bromothiophen-2-yl)-N-methyl-4-(1,3,5-trimethylpyrazol-4-yl)butan-2-amine

C15H22BrN3S — CID 105139256

IUPAC1-(4-bromothiophen-2-yl)-N-methyl-4-(1,3,5-trimethylpyrazol-4-yl)butan-2-amine
SMILESCNC(CCc1c(C)nn(C)c1C)Cc1cc(Br)cs1
InChIInChI=1S/C15H22BrN3S/c1-10-15(11(2)19(4)18-10)6-5-13(17-3)8-14-7-12(16)9-20-14/h7,9,13,17H,5-6,8H2,1-4H3
InChIKeyOBDWQCYLPTTWAT-UHFFFAOYSA-N
MW356.33 g/mol
LogP3.62
Rot. Bonds6

About 1-(4-bromothiophen-2-yl)-N-methyl-4-(1,3,5-trimethylpyrazol-4-yl)butan-2-amine

1-(4-bromothiophen-2-yl)-N-methyl-4-(1,3,5-trimethylpyrazol-4-yl)butan-2-amine (PubChem CID 105139256) has the molecular formula C15H22BrN3S and a molecular weight of 356.33 g/mol. Its IUPAC name is 1-(4-bromothiophen-2-yl)-N-methyl-4-(1,3,5-trimethylpyrazol-4-yl)butan-2-amine.

Molecular Properties

Compound Name1-(4-bromothiophen-2-yl)-N-methyl-4-(1,3,5-trimethylpyrazol-4-yl)butan-2-amine
PubChem CID105139256
Molecular FormulaC15H22BrN3S
Molecular Weight356.33 g/mol
Exact Mass355.07
IUPAC Name1-(4-bromothiophen-2-yl)-N-methyl-4-(1,3,5-trimethylpyrazol-4-yl)butan-2-amine
SMILESCNC(CCc1c(C)nn(C)c1C)Cc1cc(Br)cs1
InChIInChI=1S/C15H22BrN3S/c1-10-15(11(2)19(4)18-10)6-5-13(17-3)8-14-7-12(16)9-20-14/h7,9,13,17H,5-6,8H2,1-4H3
InChIKeyOBDWQCYLPTTWAT-UHFFFAOYSA-N
XLogP3.62
TPSA29.85 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.33
LogP ≤ 53.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 1-(4-bromothiophen-2-yl)-N-methyl-4-(1,3,5-trimethylpyrazol-4-yl)butan-2-amine with MolForge

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Related Compounds

1-(2,5-dimethylpyrazol-3-yl)-N-methyl-4-(1,3,5-trimethylpyrazol-4-yl)butan-2-amine
CID 105158616
1-(4-bromothiophen-2-yl)-N-[(1,3,5-trimethylpyrazol-4-yl)methyl]methanamine
CID 60957957
N-methyl-4-(2-methylpyrazol-3-yl)-1-(1,3,5-trimethylpyrazol-4-yl)butan-2-amine
CID 103030452
1-(2-ethyl-1,2,4-triazol-3-yl)-N-methyl-4-(1,3,5-trimethylpyrazol-4-yl)butan-2-amine
CID 105161839
6,6,6-trifluoro-N-methyl-1-(1,3,5-trimethylpyrazol-4-yl)hexan-3-amine
CID 105156384
[1-(5-ethylthiophen-2-yl)-4-(1,3,5-trimethylpyrazol-4-yl)butan-2-yl]hydrazine
CID 105296462
[1-(5-bromo-3-pyridinyl)-4-(1,3,5-trimethylpyrazol-4-yl)butan-2-yl]hydrazine
CID 105334822
1-[(4-bromothiophen-2-yl)methyl]-2-methyl-3-[(1,3,5-trimethylpyrazol-4-yl)methyl]guanidine
CID 111953185
1-(1,3,5-trimethylpyrazol-4-yl)pentan-3-ylhydrazine
CID 105281932
N-methyl-1-(1,3,5-trimethylpyrazol-4-yl)decan-2-amine
CID 105127854
1-(4-bromophenyl)-4-(1,3,5-trimethylpyrazol-4-yl)butan-2-amine
CID 105089316
1-(4-bromophenyl)-4-(1,3,5-trimethylpyrazol-4-yl)butan-2-ol
CID 105077459

Frequently Asked Questions

What is the IUPAC name of 1-(4-bromothiophen-2-yl)-N-methyl-4-(1,3,5-trimethylpyrazol-4-yl)butan-2-amine?
The IUPAC name of 1-(4-bromothiophen-2-yl)-N-methyl-4-(1,3,5-trimethylpyrazol-4-yl)butan-2-amine (CID 105139256) is 1-(4-bromothiophen-2-yl)-N-methyl-4-(1,3,5-trimethylpyrazol-4-yl)butan-2-amine.
What is the SMILES notation for 1-(4-bromothiophen-2-yl)-N-methyl-4-(1,3,5-trimethylpyrazol-4-yl)butan-2-amine?
The canonical SMILES for 1-(4-bromothiophen-2-yl)-N-methyl-4-(1,3,5-trimethylpyrazol-4-yl)butan-2-amine is CNC(CCc1c(C)nn(C)c1C)Cc1cc(Br)cs1.
What is the InChIKey of 1-(4-bromothiophen-2-yl)-N-methyl-4-(1,3,5-trimethylpyrazol-4-yl)butan-2-amine?
The InChIKey is OBDWQCYLPTTWAT-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22BrN3S/c1-10-15(11(2)19(4)18-10)6-5-13(17-3)8-14-7-12(16)9-20-14/h7,9,13,17H,5-6,8H2,1-4H3.
What are the key properties of 1-(4-bromothiophen-2-yl)-N-methyl-4-(1,3,5-trimethylpyrazol-4-yl)butan-2-amine?
1-(4-bromothiophen-2-yl)-N-methyl-4-(1,3,5-trimethylpyrazol-4-yl)butan-2-amine has a molecular weight of 356.33 g/mol, XLogP of 3.62, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-bromothiophen-2-yl)-N-methyl-4-(1,3,5-trimethylpyrazol-4-yl)butan-2-amine is sourced from PubChem (CID 105139256), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).