1-(5-bromothiophen-3-yl)-N-[(1-ethyl-3,5-dimethylpyrazol-4-yl)methyl]methanamine

C13H18BrN3S — CID 56824131

IUPAC1-(5-bromothiophen-3-yl)-N-[(1-ethyl-3,5-dimethylpyrazol-4-yl)methyl]methanamine
SMILESCCn1nc(C)c(CNCc2csc(Br)c2)c1C
InChIInChI=1S/C13H18BrN3S/c1-4-17-10(3)12(9(2)16-17)7-15-6-11-5-13(14)18-8-11/h5,8,15H,4,6-7H2,1-3H3
InChIKeyLGSIJNHXMNOIFM-UHFFFAOYSA-N
MW328.28 g/mol
LogP3.63
Rot. Bonds5

About 1-(5-bromothiophen-3-yl)-N-[(1-ethyl-3,5-dimethylpyrazol-4-yl)methyl]methanamine

1-(5-bromothiophen-3-yl)-N-[(1-ethyl-3,5-dimethylpyrazol-4-yl)methyl]methanamine (PubChem CID 56824131) has the molecular formula C13H18BrN3S and a molecular weight of 328.28 g/mol. Its IUPAC name is 1-(5-bromothiophen-3-yl)-N-[(1-ethyl-3,5-dimethylpyrazol-4-yl)methyl]methanamine.

Molecular Properties

Compound Name1-(5-bromothiophen-3-yl)-N-[(1-ethyl-3,5-dimethylpyrazol-4-yl)methyl]methanamine
PubChem CID56824131
Molecular FormulaC13H18BrN3S
Molecular Weight328.28 g/mol
Exact Mass327.04
IUPAC Name1-(5-bromothiophen-3-yl)-N-[(1-ethyl-3,5-dimethylpyrazol-4-yl)methyl]methanamine
SMILESCCn1nc(C)c(CNCc2csc(Br)c2)c1C
InChIInChI=1S/C13H18BrN3S/c1-4-17-10(3)12(9(2)16-17)7-15-6-11-5-13(14)18-8-11/h5,8,15H,4,6-7H2,1-3H3
InChIKeyLGSIJNHXMNOIFM-UHFFFAOYSA-N
XLogP3.63
TPSA29.85 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.28
LogP ≤ 53.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-(5-bromothiophen-3-yl)-N-[(1-ethyl-3,5-dimethylpyrazol-4-yl)methyl]methanamine?
The IUPAC name of 1-(5-bromothiophen-3-yl)-N-[(1-ethyl-3,5-dimethylpyrazol-4-yl)methyl]methanamine (CID 56824131) is 1-(5-bromothiophen-3-yl)-N-[(1-ethyl-3,5-dimethylpyrazol-4-yl)methyl]methanamine.
What is the SMILES notation for 1-(5-bromothiophen-3-yl)-N-[(1-ethyl-3,5-dimethylpyrazol-4-yl)methyl]methanamine?
The canonical SMILES for 1-(5-bromothiophen-3-yl)-N-[(1-ethyl-3,5-dimethylpyrazol-4-yl)methyl]methanamine is CCn1nc(C)c(CNCc2csc(Br)c2)c1C.
What is the InChIKey of 1-(5-bromothiophen-3-yl)-N-[(1-ethyl-3,5-dimethylpyrazol-4-yl)methyl]methanamine?
The InChIKey is LGSIJNHXMNOIFM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18BrN3S/c1-4-17-10(3)12(9(2)16-17)7-15-6-11-5-13(14)18-8-11/h5,8,15H,4,6-7H2,1-3H3.
What are the key properties of 1-(5-bromothiophen-3-yl)-N-[(1-ethyl-3,5-dimethylpyrazol-4-yl)methyl]methanamine?
1-(5-bromothiophen-3-yl)-N-[(1-ethyl-3,5-dimethylpyrazol-4-yl)methyl]methanamine has a molecular weight of 328.28 g/mol, XLogP of 3.63, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5-bromothiophen-3-yl)-N-[(1-ethyl-3,5-dimethylpyrazol-4-yl)methyl]methanamine is sourced from PubChem (CID 56824131), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).