N-[(5-bromothiophen-3-yl)methyl]-N-methyl-1-(1-methylpyrazol-4-yl)ethane-1,2-diamine

C12H17BrN4S — CID 54982436

IUPACN-[(5-bromothiophen-3-yl)methyl]-N-methyl-1-(1-methylpyrazol-4-yl)ethane-1,2-diamine
SMILESCN(Cc1csc(Br)c1)C(CN)c1cnn(C)c1
InChIInChI=1S/C12H17BrN4S/c1-16(6-9-3-12(13)18-8-9)11(4-14)10-5-15-17(2)7-10/h3,5,7-8,11H,4,6,14H2,1-2H3
InChIKeyIFFPWIPKJITBRC-UHFFFAOYSA-N
MW329.27 g/mol
LogP2.38
Rot. Bonds5

About N-[(5-bromothiophen-3-yl)methyl]-N-methyl-1-(1-methylpyrazol-4-yl)ethane-1,2-diamine

N-[(5-bromothiophen-3-yl)methyl]-N-methyl-1-(1-methylpyrazol-4-yl)ethane-1,2-diamine (PubChem CID 54982436) has the molecular formula C12H17BrN4S and a molecular weight of 329.27 g/mol. Its IUPAC name is N-[(5-bromothiophen-3-yl)methyl]-N-methyl-1-(1-methylpyrazol-4-yl)ethane-1,2-diamine.

Molecular Properties

Compound NameN-[(5-bromothiophen-3-yl)methyl]-N-methyl-1-(1-methylpyrazol-4-yl)ethane-1,2-diamine
PubChem CID54982436
Molecular FormulaC12H17BrN4S
Molecular Weight329.27 g/mol
Exact Mass328.04
IUPAC NameN-[(5-bromothiophen-3-yl)methyl]-N-methyl-1-(1-methylpyrazol-4-yl)ethane-1,2-diamine
SMILESCN(Cc1csc(Br)c1)C(CN)c1cnn(C)c1
InChIInChI=1S/C12H17BrN4S/c1-16(6-9-3-12(13)18-8-9)11(4-14)10-5-15-17(2)7-10/h3,5,7-8,11H,4,6,14H2,1-2H3
InChIKeyIFFPWIPKJITBRC-UHFFFAOYSA-N
XLogP2.38
TPSA47.08 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.27
LogP ≤ 52.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

3-[(5-Bromothiophen-3-yl)methyl]-1-methyl-1-[(1-methylpyrazol-4-yl)methyl]urea
CID 53501780
N-[(1-ethyl-1H-pyrazol-4-yl)methyl]-N-(3-thienylmethyl)propan-2-amine
CID 50968678
1-[(5-Bromothiophen-3-yl)methyl]pyrazole
CID 131201578
N-[(1-methylpyrazol-4-yl)methyl]-1-thiophen-3-ylmethanamine
CID 19626509
N-[(1-ethylpyrazol-4-yl)methyl]-1-thiophen-3-ylmethanamine
CID 19626548
n-((5-Bromothiophen-3-yl)methyl)-1-(1h-pyrazol-1-yl)propan-2-amine
CID 43435001
1-(1h-Pyrazol-1-yl)-N-(thiophen-3-ylmethyl)propan-2-amine
CID 43435096
N-[(5-bromothiophen-3-yl)methyl]-1-(1,5-dimethylpyrazol-4-yl)ethanamine
CID 43435443
N-methyl-1-(1-methylpyrazol-4-yl)-N-(thiophen-3-ylmethyl)ethane-1,2-diamine
CID 43528121
N-[(5-bromothiophen-3-yl)methyl]-1-methylpyrazol-4-amine
CID 43647092
N-[(5-bromothiophen-3-yl)methyl]-1-ethylpyrazol-4-amine
CID 43647094
2-[4-[(5-Bromothiophen-3-yl)methylamino]pyrazol-1-yl]acetamide
CID 43695297

Frequently Asked Questions

What is the IUPAC name of N-[(5-bromothiophen-3-yl)methyl]-N-methyl-1-(1-methylpyrazol-4-yl)ethane-1,2-diamine?
The IUPAC name of N-[(5-bromothiophen-3-yl)methyl]-N-methyl-1-(1-methylpyrazol-4-yl)ethane-1,2-diamine (CID 54982436) is N-[(5-bromothiophen-3-yl)methyl]-N-methyl-1-(1-methylpyrazol-4-yl)ethane-1,2-diamine.
What is the SMILES notation for N-[(5-bromothiophen-3-yl)methyl]-N-methyl-1-(1-methylpyrazol-4-yl)ethane-1,2-diamine?
The canonical SMILES for N-[(5-bromothiophen-3-yl)methyl]-N-methyl-1-(1-methylpyrazol-4-yl)ethane-1,2-diamine is CN(Cc1csc(Br)c1)C(CN)c1cnn(C)c1.
What is the InChIKey of N-[(5-bromothiophen-3-yl)methyl]-N-methyl-1-(1-methylpyrazol-4-yl)ethane-1,2-diamine?
The InChIKey is IFFPWIPKJITBRC-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17BrN4S/c1-16(6-9-3-12(13)18-8-9)11(4-14)10-5-15-17(2)7-10/h3,5,7-8,11H,4,6,14H2,1-2H3.
What are the key properties of N-[(5-bromothiophen-3-yl)methyl]-N-methyl-1-(1-methylpyrazol-4-yl)ethane-1,2-diamine?
N-[(5-bromothiophen-3-yl)methyl]-N-methyl-1-(1-methylpyrazol-4-yl)ethane-1,2-diamine has a molecular weight of 329.27 g/mol, XLogP of 2.38, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(5-bromothiophen-3-yl)methyl]-N-methyl-1-(1-methylpyrazol-4-yl)ethane-1,2-diamine is sourced from PubChem (CID 54982436), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).