2-[5-[amino-(5-bromofuran-2-yl)methyl]-4-chloropyrazol-1-yl]-N,N-dimethylethanamine

C12H16BrClN4O — CID 105039087

IUPAC2-[5-[amino-(5-bromofuran-2-yl)methyl]-4-chloropyrazol-1-yl]-N,N-dimethylethanamine
SMILESCN(C)CCn1ncc(Cl)c1C(N)c1ccc(Br)o1
InChIInChI=1S/C12H16BrClN4O/c1-17(2)5-6-18-12(8(14)7-16-18)11(15)9-3-4-10(13)19-9/h3-4,7,11H,5-6,15H2,1-2H3
InChIKeyVCEBLYCUIQKMME-UHFFFAOYSA-N
MW347.64 g/mol
LogP2.50
Rot. Bonds5

About 2-[5-[amino-(5-bromofuran-2-yl)methyl]-4-chloropyrazol-1-yl]-N,N-dimethylethanamine

2-[5-[amino-(5-bromofuran-2-yl)methyl]-4-chloropyrazol-1-yl]-N,N-dimethylethanamine (PubChem CID 105039087) has the molecular formula C12H16BrClN4O and a molecular weight of 347.64 g/mol. Its IUPAC name is 2-[5-[amino-(5-bromofuran-2-yl)methyl]-4-chloropyrazol-1-yl]-N,N-dimethylethanamine.

Molecular Properties

Compound Name2-[5-[amino-(5-bromofuran-2-yl)methyl]-4-chloropyrazol-1-yl]-N,N-dimethylethanamine
PubChem CID105039087
Molecular FormulaC12H16BrClN4O
Molecular Weight347.64 g/mol
Exact Mass346.02
IUPAC Name2-[5-[amino-(5-bromofuran-2-yl)methyl]-4-chloropyrazol-1-yl]-N,N-dimethylethanamine
SMILESCN(C)CCn1ncc(Cl)c1C(N)c1ccc(Br)o1
InChIInChI=1S/C12H16BrClN4O/c1-17(2)5-6-18-12(8(14)7-16-18)11(15)9-3-4-10(13)19-9/h3-4,7,11H,5-6,15H2,1-2H3
InChIKeyVCEBLYCUIQKMME-UHFFFAOYSA-N
XLogP2.50
TPSA60.22 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.64
LogP ≤ 52.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-[5-[amino-(2,6-dichlorophenyl)methyl]-4-chloropyrazol-1-yl]-N,N-dimethylethanamine
CID 105038998
2-[5-[amino-(2-chlorophenyl)methyl]-4-chloropyrazol-1-yl]-N,N-dimethylethanamine
CID 114649283
1-[4-chloro-1-[2-(dimethylamino)ethyl]pyrazol-5-yl]-2,2-difluoroethanamine
CID 103517108
1-[4-chloro-1-[2-(dimethylamino)ethyl]pyrazol-5-yl]-2,3-dimethylbutan-1-amine
CID 105039130
2-[5-[amino-(3-chlorophenyl)methyl]-4-chloropyrazol-1-yl]-N,N-dimethylethanamine
CID 114646504
2-[5-[amino-(2,6-dimethyl-4-pyridinyl)methyl]-4-chloropyrazol-1-yl]-N,N-dimethylethanamine
CID 107503284
2-[5-[amino-(1,5-dimethylpyrazol-4-yl)methyl]-4-chloropyrazol-1-yl]-N,N-dimethylethanamine
CID 105182391
2-[5-[amino-(5-chloro-2-methylphenyl)methyl]-4-chloropyrazol-1-yl]-N,N-dimethylethanamine
CID 105039065
2-[5-[amino-(2-chlorophenyl)methyl]-4-bromopyrazol-1-yl]-N,N-dimethylethanamine
CID 114649288
2-[5-[amino-(6-methoxypyridazin-3-yl)methyl]-4-chloropyrazol-1-yl]-N,N-dimethylethanamine
CID 103374002
(5-bromofuran-2-yl)-[1-[2-(dimethylamino)ethyl]-4-methoxypyrazol-5-yl]methanol
CID 114634300
2-(2-bromophenyl)-1-[4-chloro-1-[2-(dimethylamino)ethyl]pyrazol-5-yl]ethanamine
CID 114650064

Frequently Asked Questions

What is the IUPAC name of 2-[5-[amino-(5-bromofuran-2-yl)methyl]-4-chloropyrazol-1-yl]-N,N-dimethylethanamine?
The IUPAC name of 2-[5-[amino-(5-bromofuran-2-yl)methyl]-4-chloropyrazol-1-yl]-N,N-dimethylethanamine (CID 105039087) is 2-[5-[amino-(5-bromofuran-2-yl)methyl]-4-chloropyrazol-1-yl]-N,N-dimethylethanamine.
What is the SMILES notation for 2-[5-[amino-(5-bromofuran-2-yl)methyl]-4-chloropyrazol-1-yl]-N,N-dimethylethanamine?
The canonical SMILES for 2-[5-[amino-(5-bromofuran-2-yl)methyl]-4-chloropyrazol-1-yl]-N,N-dimethylethanamine is CN(C)CCn1ncc(Cl)c1C(N)c1ccc(Br)o1.
What is the InChIKey of 2-[5-[amino-(5-bromofuran-2-yl)methyl]-4-chloropyrazol-1-yl]-N,N-dimethylethanamine?
The InChIKey is VCEBLYCUIQKMME-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16BrClN4O/c1-17(2)5-6-18-12(8(14)7-16-18)11(15)9-3-4-10(13)19-9/h3-4,7,11H,5-6,15H2,1-2H3.
What are the key properties of 2-[5-[amino-(5-bromofuran-2-yl)methyl]-4-chloropyrazol-1-yl]-N,N-dimethylethanamine?
2-[5-[amino-(5-bromofuran-2-yl)methyl]-4-chloropyrazol-1-yl]-N,N-dimethylethanamine has a molecular weight of 347.64 g/mol, XLogP of 2.50, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-[amino-(5-bromofuran-2-yl)methyl]-4-chloropyrazol-1-yl]-N,N-dimethylethanamine is sourced from PubChem (CID 105039087), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).