1-(2-bromofuran-3-yl)-2-(4-chloro-1,3-dimethylpyrazol-5-yl)-N-methylethanamine

C12H15BrClN3O — CID 106857916

IUPAC1-(2-bromofuran-3-yl)-2-(4-chloro-1,3-dimethylpyrazol-5-yl)-N-methylethanamine
SMILESCNC(Cc1c(Cl)c(C)nn1C)c1ccoc1Br
InChIInChI=1S/C12H15BrClN3O/c1-7-11(14)10(17(3)16-7)6-9(15-2)8-4-5-18-12(8)13/h4-5,9,15H,6H2,1-3H3
InChIKeyBOYWLTSVGYNLRK-UHFFFAOYSA-N
MW332.63 g/mol
LogP3.24
Rot. Bonds4

About 1-(2-bromofuran-3-yl)-2-(4-chloro-1,3-dimethylpyrazol-5-yl)-N-methylethanamine

1-(2-bromofuran-3-yl)-2-(4-chloro-1,3-dimethylpyrazol-5-yl)-N-methylethanamine (PubChem CID 106857916) has the molecular formula C12H15BrClN3O and a molecular weight of 332.63 g/mol. Its IUPAC name is 1-(2-bromofuran-3-yl)-2-(4-chloro-1,3-dimethylpyrazol-5-yl)-N-methylethanamine.

Molecular Properties

Compound Name1-(2-bromofuran-3-yl)-2-(4-chloro-1,3-dimethylpyrazol-5-yl)-N-methylethanamine
PubChem CID106857916
Molecular FormulaC12H15BrClN3O
Molecular Weight332.63 g/mol
Exact Mass331.01
IUPAC Name1-(2-bromofuran-3-yl)-2-(4-chloro-1,3-dimethylpyrazol-5-yl)-N-methylethanamine
SMILESCNC(Cc1c(Cl)c(C)nn1C)c1ccoc1Br
InChIInChI=1S/C12H15BrClN3O/c1-7-11(14)10(17(3)16-7)6-9(15-2)8-4-5-18-12(8)13/h4-5,9,15H,6H2,1-3H3
InChIKeyBOYWLTSVGYNLRK-UHFFFAOYSA-N
XLogP3.24
TPSA42.99 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.63
LogP ≤ 53.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-(4-chloro-1,3-dimethylpyrazol-5-yl)-1-(2-iodophenyl)-N-methylethanamine
CID 104996562
1-(2-bromo-4-fluorophenyl)-2-(4-chloro-1,3-dimethylpyrazol-5-yl)-N-methylethanamine
CID 104996861
2-(4-chloro-1,3-dimethylpyrazol-5-yl)-1-(2-ethoxyphenyl)-N-methylethanamine
CID 115533934
2-(4-chloro-3-ethyl-1-methylpyrazol-5-yl)-N-methyl-1-(2-methylfuran-3-yl)ethanamine
CID 104789867
N-[1-(2-bromofuran-3-yl)-2-(4-chloro-3-ethyl-1-methylpyrazol-5-yl)ethyl]propan-1-amine
CID 106857947
1-(4-bromo-3,5-dimethylphenyl)-2-(4-chloro-1,3-dimethylpyrazol-5-yl)-N-methylethanamine
CID 114330434
1-(2-bromofuran-3-yl)-N-methyl-2-(2-methyltetrazol-5-yl)ethanamine
CID 107064877
2-(4-chloro-1,3-dimethylpyrazol-5-yl)-1-(4,5-dibromothiophen-2-yl)-N-methylethanamine
CID 104996756
2-(4-chloro-1,3-dimethylpyrazol-5-yl)-1-(4-chloro-2-methoxyphenyl)-N-methylethanamine
CID 104996528
2-(4-chloro-1,3-dimethylpyrazol-5-yl)-1-(4,5-dimethylthiophen-2-yl)-N-methylethanamine
CID 104996640
1-(2-bromofuran-3-yl)-2-(3-chloro-4-pyridinyl)-N-methylethanamine
CID 106854830
2-(4-chloro-1,3-dimethylpyrazol-5-yl)-1-(4-ethylsulfanylphenyl)-N-methylethanamine
CID 106848854

Frequently Asked Questions

What is the IUPAC name of 1-(2-bromofuran-3-yl)-2-(4-chloro-1,3-dimethylpyrazol-5-yl)-N-methylethanamine?
The IUPAC name of 1-(2-bromofuran-3-yl)-2-(4-chloro-1,3-dimethylpyrazol-5-yl)-N-methylethanamine (CID 106857916) is 1-(2-bromofuran-3-yl)-2-(4-chloro-1,3-dimethylpyrazol-5-yl)-N-methylethanamine.
What is the SMILES notation for 1-(2-bromofuran-3-yl)-2-(4-chloro-1,3-dimethylpyrazol-5-yl)-N-methylethanamine?
The canonical SMILES for 1-(2-bromofuran-3-yl)-2-(4-chloro-1,3-dimethylpyrazol-5-yl)-N-methylethanamine is CNC(Cc1c(Cl)c(C)nn1C)c1ccoc1Br.
What is the InChIKey of 1-(2-bromofuran-3-yl)-2-(4-chloro-1,3-dimethylpyrazol-5-yl)-N-methylethanamine?
The InChIKey is BOYWLTSVGYNLRK-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15BrClN3O/c1-7-11(14)10(17(3)16-7)6-9(15-2)8-4-5-18-12(8)13/h4-5,9,15H,6H2,1-3H3.
What are the key properties of 1-(2-bromofuran-3-yl)-2-(4-chloro-1,3-dimethylpyrazol-5-yl)-N-methylethanamine?
1-(2-bromofuran-3-yl)-2-(4-chloro-1,3-dimethylpyrazol-5-yl)-N-methylethanamine has a molecular weight of 332.63 g/mol, XLogP of 3.24, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-bromofuran-3-yl)-2-(4-chloro-1,3-dimethylpyrazol-5-yl)-N-methylethanamine is sourced from PubChem (CID 106857916), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).