[4-bromo-5-(4-ethylsulfanylphenyl)-1-methylpyrazol-3-yl]methanamine

C13H16BrN3S — CID 84607106

IUPAC[4-bromo-5-(4-ethylsulfanylphenyl)-1-methylpyrazol-3-yl]methanamine
SMILESCCSc1ccc(-c2c(Br)c(CN)nn2C)cc1
InChIInChI=1S/C13H16BrN3S/c1-3-18-10-6-4-9(5-7-10)13-12(14)11(8-15)16-17(13)2/h4-7H,3,8,15H2,1-2H3
InChIKeyQMIWPNSPUACWQB-UHFFFAOYSA-N
MW326.26 g/mol
LogP3.42
Rot. Bonds4

About [4-bromo-5-(4-ethylsulfanylphenyl)-1-methylpyrazol-3-yl]methanamine

[4-bromo-5-(4-ethylsulfanylphenyl)-1-methylpyrazol-3-yl]methanamine (PubChem CID 84607106) has the molecular formula C13H16BrN3S and a molecular weight of 326.26 g/mol. Its IUPAC name is [4-bromo-5-(4-ethylsulfanylphenyl)-1-methylpyrazol-3-yl]methanamine.

Molecular Properties

Compound Name[4-bromo-5-(4-ethylsulfanylphenyl)-1-methylpyrazol-3-yl]methanamine
PubChem CID84607106
Molecular FormulaC13H16BrN3S
Molecular Weight326.26 g/mol
Exact Mass325.02
IUPAC Name[4-bromo-5-(4-ethylsulfanylphenyl)-1-methylpyrazol-3-yl]methanamine
SMILESCCSc1ccc(-c2c(Br)c(CN)nn2C)cc1
InChIInChI=1S/C13H16BrN3S/c1-3-18-10-6-4-9(5-7-10)13-12(14)11(8-15)16-17(13)2/h4-7H,3,8,15H2,1-2H3
InChIKeyQMIWPNSPUACWQB-UHFFFAOYSA-N
XLogP3.42
TPSA43.84 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.26
LogP ≤ 53.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

[4-bromo-5-(2,4-dichlorophenyl)-1-methylpyrazol-3-yl]methanamine
CID 84610147
2-[4-bromo-5-(3-chloro-4-fluorophenyl)-1-methylpyrazol-3-yl]ethanamine
CID 84609484
2-[4-bromo-5-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-methylpyrazol-3-yl]ethanamine
CID 84611451
(4-ethylsulfanylphenyl)methanamine
CID 12842467
5-bromo-6-ethyl-2-(4-ethylsulfanylphenyl)-N-methylpyrimidin-4-amine
CID 106849561
[3-(4-ethylsulfanylphenyl)-5-methyl-1H-pyrazol-4-yl]methanamine
CID 82480014
[4-bromo-5-(2-methoxy-4,6-dimethylphenyl)-1-methylpyrazol-3-yl]methanamine
CID 84605977
1-[4-bromo-5-(3-chloro-4-fluorophenyl)-1-methylpyrazol-3-yl]-N-methylmethanamine
CID 84609488
5-(4-ethylsulfanylphenyl)pyrimidin-2-amine
CID 39818402
4-bromo-5-(4-ethylsulfanylphenyl)-1,2-oxazole-3-carboxylic acid
CID 116858090
2-[4-bromo-5-(5-chloro-2-fluorophenyl)-1-methylpyrazol-3-yl]ethanamine
CID 84609485
4-bromo-3-(4-ethylsulfanylphenyl)-1H-pyrazole-5-carboxylic acid
CID 116858205

Frequently Asked Questions

What is the IUPAC name of [4-bromo-5-(4-ethylsulfanylphenyl)-1-methylpyrazol-3-yl]methanamine?
The IUPAC name of [4-bromo-5-(4-ethylsulfanylphenyl)-1-methylpyrazol-3-yl]methanamine (CID 84607106) is [4-bromo-5-(4-ethylsulfanylphenyl)-1-methylpyrazol-3-yl]methanamine.
What is the SMILES notation for [4-bromo-5-(4-ethylsulfanylphenyl)-1-methylpyrazol-3-yl]methanamine?
The canonical SMILES for [4-bromo-5-(4-ethylsulfanylphenyl)-1-methylpyrazol-3-yl]methanamine is CCSc1ccc(-c2c(Br)c(CN)nn2C)cc1.
What is the InChIKey of [4-bromo-5-(4-ethylsulfanylphenyl)-1-methylpyrazol-3-yl]methanamine?
The InChIKey is QMIWPNSPUACWQB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16BrN3S/c1-3-18-10-6-4-9(5-7-10)13-12(14)11(8-15)16-17(13)2/h4-7H,3,8,15H2,1-2H3.
What are the key properties of [4-bromo-5-(4-ethylsulfanylphenyl)-1-methylpyrazol-3-yl]methanamine?
[4-bromo-5-(4-ethylsulfanylphenyl)-1-methylpyrazol-3-yl]methanamine has a molecular weight of 326.26 g/mol, XLogP of 3.42, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-bromo-5-(4-ethylsulfanylphenyl)-1-methylpyrazol-3-yl]methanamine is sourced from PubChem (CID 84607106), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).