1-(5-bromothiophen-2-yl)-N-[(1-tert-butylpyrazol-4-yl)methyl]methanamine

C13H18BrN3S — CID 54893638

IUPAC1-(5-bromothiophen-2-yl)-N-[(1-tert-butylpyrazol-4-yl)methyl]methanamine
SMILESCC(C)(C)n1cc(CNCc2ccc(Br)s2)cn1
InChIInChI=1S/C13H18BrN3S/c1-13(2,3)17-9-10(7-16-17)6-15-8-11-4-5-12(14)18-11/h4-5,7,9,15H,6,8H2,1-3H3
InChIKeyAMDLROOKDGFNHQ-UHFFFAOYSA-N
MW328.28 g/mol
LogP3.75
Rot. Bonds4

About 1-(5-bromothiophen-2-yl)-N-[(1-tert-butylpyrazol-4-yl)methyl]methanamine

1-(5-bromothiophen-2-yl)-N-[(1-tert-butylpyrazol-4-yl)methyl]methanamine (PubChem CID 54893638) has the molecular formula C13H18BrN3S and a molecular weight of 328.28 g/mol. Its IUPAC name is 1-(5-bromothiophen-2-yl)-N-[(1-tert-butylpyrazol-4-yl)methyl]methanamine.

Molecular Properties

Compound Name1-(5-bromothiophen-2-yl)-N-[(1-tert-butylpyrazol-4-yl)methyl]methanamine
PubChem CID54893638
Molecular FormulaC13H18BrN3S
Molecular Weight328.28 g/mol
Exact Mass327.04
IUPAC Name1-(5-bromothiophen-2-yl)-N-[(1-tert-butylpyrazol-4-yl)methyl]methanamine
SMILESCC(C)(C)n1cc(CNCc2ccc(Br)s2)cn1
InChIInChI=1S/C13H18BrN3S/c1-13(2,3)17-9-10(7-16-17)6-15-8-11-4-5-12(14)18-11/h4-5,7,9,15H,6,8H2,1-3H3
InChIKeyAMDLROOKDGFNHQ-UHFFFAOYSA-N
XLogP3.75
TPSA29.85 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.28
LogP ≤ 53.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-[(5-bromothiophen-2-yl)methyl]-1-methyl-4,5,6,7-tetrahydroindazol-4-amine
CID 43435424
3-[(4-Bromothiophen-2-yl)methyl]-1-methyl-1-[(1-methylpyrazol-4-yl)methyl]urea
CID 45832105
1-(4-methylpyrazol-1-yl)-N-(2-thiophen-2-ylethyl)propan-2-amine
CID 53617924
N-[1-(5-bromothiophen-2-yl)ethyl]-3-(1-methylpyrazol-4-yl)propan-1-amine
CID 84588265
N-[(1-methyl-1H-pyrazol-4-yl)methyl]-N-[(3-methyl-2-thienyl)methyl]ethanamine
CID 50984756
2-(4-methylpyrazol-1-yl)-N-[(3-methylthiophen-2-yl)methyl]ethanamine
CID 53623601
2-(4-Methyl-1h-pyrazol-1-yl)-N-(2-(thiophen-2-yl)ethyl)ethan-1-amine
CID 56828811
N-methyl-2-(1-methyl-1H-pyrazol-4-yl)-N-[(5-methyl-2-thienyl)methyl]ethanamine
CID 77085606
N-[(1-ethyl-1H-pyrazol-4-yl)methyl]-N-[(5-ethyl-2-thienyl)methyl]ethanamine
CID 131928446
1-(4-Bromothiophen-2-yl)-1-[4-(trifluoromethyl)pyrazol-1-yl]propan-2-amine
CID 64175246
2-(5-Bromothiophen-2-yl)-2-[4-(trifluoromethyl)pyrazol-1-yl]ethanamine
CID 64175659
1-(4-Bromothiophen-2-yl)-1-[4-(trifluoromethyl)pyrazol-1-yl]butan-2-amine
CID 64175855

Frequently Asked Questions

What is the IUPAC name of 1-(5-bromothiophen-2-yl)-N-[(1-tert-butylpyrazol-4-yl)methyl]methanamine?
The IUPAC name of 1-(5-bromothiophen-2-yl)-N-[(1-tert-butylpyrazol-4-yl)methyl]methanamine (CID 54893638) is 1-(5-bromothiophen-2-yl)-N-[(1-tert-butylpyrazol-4-yl)methyl]methanamine.
What is the SMILES notation for 1-(5-bromothiophen-2-yl)-N-[(1-tert-butylpyrazol-4-yl)methyl]methanamine?
The canonical SMILES for 1-(5-bromothiophen-2-yl)-N-[(1-tert-butylpyrazol-4-yl)methyl]methanamine is CC(C)(C)n1cc(CNCc2ccc(Br)s2)cn1.
What is the InChIKey of 1-(5-bromothiophen-2-yl)-N-[(1-tert-butylpyrazol-4-yl)methyl]methanamine?
The InChIKey is AMDLROOKDGFNHQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18BrN3S/c1-13(2,3)17-9-10(7-16-17)6-15-8-11-4-5-12(14)18-11/h4-5,7,9,15H,6,8H2,1-3H3.
What are the key properties of 1-(5-bromothiophen-2-yl)-N-[(1-tert-butylpyrazol-4-yl)methyl]methanamine?
1-(5-bromothiophen-2-yl)-N-[(1-tert-butylpyrazol-4-yl)methyl]methanamine has a molecular weight of 328.28 g/mol, XLogP of 3.75, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5-bromothiophen-2-yl)-N-[(1-tert-butylpyrazol-4-yl)methyl]methanamine is sourced from PubChem (CID 54893638), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).