1-(4-bromo-5-methylthiophen-2-yl)-N-[(1,3-dimethylpyrazol-4-yl)methyl]methanamine

C12H16BrN3S — CID 102837233

IUPAC1-(4-bromo-5-methylthiophen-2-yl)-N-[(1,3-dimethylpyrazol-4-yl)methyl]methanamine
SMILESCc1nn(C)cc1CNCc1cc(Br)c(C)s1
InChIInChI=1S/C12H16BrN3S/c1-8-10(7-16(3)15-8)5-14-6-11-4-12(13)9(2)17-11/h4,7,14H,5-6H2,1-3H3
InChIKeySCNCSIAOEQOEOC-UHFFFAOYSA-N
MW314.25 g/mol
LogP3.15
Rot. Bonds4

About 1-(4-bromo-5-methylthiophen-2-yl)-N-[(1,3-dimethylpyrazol-4-yl)methyl]methanamine

1-(4-bromo-5-methylthiophen-2-yl)-N-[(1,3-dimethylpyrazol-4-yl)methyl]methanamine (PubChem CID 102837233) has the molecular formula C12H16BrN3S and a molecular weight of 314.25 g/mol. Its IUPAC name is 1-(4-bromo-5-methylthiophen-2-yl)-N-[(1,3-dimethylpyrazol-4-yl)methyl]methanamine.

Molecular Properties

Compound Name1-(4-bromo-5-methylthiophen-2-yl)-N-[(1,3-dimethylpyrazol-4-yl)methyl]methanamine
PubChem CID102837233
Molecular FormulaC12H16BrN3S
Molecular Weight314.25 g/mol
Exact Mass313.02
IUPAC Name1-(4-bromo-5-methylthiophen-2-yl)-N-[(1,3-dimethylpyrazol-4-yl)methyl]methanamine
SMILESCc1nn(C)cc1CNCc1cc(Br)c(C)s1
InChIInChI=1S/C12H16BrN3S/c1-8-10(7-16(3)15-8)5-14-6-11-4-12(13)9(2)17-11/h4,7,14H,5-6H2,1-3H3
InChIKeySCNCSIAOEQOEOC-UHFFFAOYSA-N
XLogP3.15
TPSA29.85 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.25
LogP ≤ 53.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-(4-bromo-5-methylthiophen-2-yl)-N-[(1,3-dimethylpyrazol-4-yl)methyl]methanamine?
The IUPAC name of 1-(4-bromo-5-methylthiophen-2-yl)-N-[(1,3-dimethylpyrazol-4-yl)methyl]methanamine (CID 102837233) is 1-(4-bromo-5-methylthiophen-2-yl)-N-[(1,3-dimethylpyrazol-4-yl)methyl]methanamine.
What is the SMILES notation for 1-(4-bromo-5-methylthiophen-2-yl)-N-[(1,3-dimethylpyrazol-4-yl)methyl]methanamine?
The canonical SMILES for 1-(4-bromo-5-methylthiophen-2-yl)-N-[(1,3-dimethylpyrazol-4-yl)methyl]methanamine is Cc1nn(C)cc1CNCc1cc(Br)c(C)s1.
What is the InChIKey of 1-(4-bromo-5-methylthiophen-2-yl)-N-[(1,3-dimethylpyrazol-4-yl)methyl]methanamine?
The InChIKey is SCNCSIAOEQOEOC-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16BrN3S/c1-8-10(7-16(3)15-8)5-14-6-11-4-12(13)9(2)17-11/h4,7,14H,5-6H2,1-3H3.
What are the key properties of 1-(4-bromo-5-methylthiophen-2-yl)-N-[(1,3-dimethylpyrazol-4-yl)methyl]methanamine?
1-(4-bromo-5-methylthiophen-2-yl)-N-[(1,3-dimethylpyrazol-4-yl)methyl]methanamine has a molecular weight of 314.25 g/mol, XLogP of 3.15, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-bromo-5-methylthiophen-2-yl)-N-[(1,3-dimethylpyrazol-4-yl)methyl]methanamine is sourced from PubChem (CID 102837233), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).