[5-bromo-2-(1-methylpyrazol-4-yl)sulfanylphenyl]methanamine

C11H12BrN3S — CID 114893842

IUPAC[5-bromo-2-(1-methylpyrazol-4-yl)sulfanylphenyl]methanamine
SMILESCn1cc(Sc2ccc(Br)cc2CN)cn1
InChIInChI=1S/C11H12BrN3S/c1-15-7-10(6-14-15)16-11-3-2-9(12)4-8(11)5-13/h2-4,6-7H,5,13H2,1H3
InChIKeyZMFNQOAPSRDTTM-UHFFFAOYSA-N
MW298.21 g/mol
LogP2.79
Rot. Bonds3

About [5-bromo-2-(1-methylpyrazol-4-yl)sulfanylphenyl]methanamine

[5-bromo-2-(1-methylpyrazol-4-yl)sulfanylphenyl]methanamine (PubChem CID 114893842) has the molecular formula C11H12BrN3S and a molecular weight of 298.21 g/mol. Its IUPAC name is [5-bromo-2-(1-methylpyrazol-4-yl)sulfanylphenyl]methanamine.

Molecular Properties

Compound Name[5-bromo-2-(1-methylpyrazol-4-yl)sulfanylphenyl]methanamine
PubChem CID114893842
Molecular FormulaC11H12BrN3S
Molecular Weight298.21 g/mol
Exact Mass296.99
IUPAC Name[5-bromo-2-(1-methylpyrazol-4-yl)sulfanylphenyl]methanamine
SMILESCn1cc(Sc2ccc(Br)cc2CN)cn1
InChIInChI=1S/C11H12BrN3S/c1-15-7-10(6-14-15)16-11-3-2-9(12)4-8(11)5-13/h2-4,6-7H,5,13H2,1H3
InChIKeyZMFNQOAPSRDTTM-UHFFFAOYSA-N
XLogP2.79
TPSA43.84 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.21
LogP ≤ 52.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

[5-methyl-2-(1-methylpyrazol-4-yl)sulfanylphenyl]methanamine
CID 107931460
4-bromo-2-(1-methylpyrazol-4-yl)sulfanylaniline
CID 65342219
N-[[4-bromo-2-(1-methylpyrazol-4-yl)sulfanylphenyl]methyl]propan-2-amine
CID 63812720
1-[4-bromo-2-(1-methylpyrazol-4-yl)sulfanylphenyl]ethanol
CID 82973683
4-bromo-2-(1-methylpyrazol-4-yl)sulfanylbenzonitrile
CID 114905007
[5-bromo-2-(3,4-dichlorophenyl)sulfanylphenyl]methanamine
CID 114893865
5-chloro-2-(1-methylpyrazol-4-yl)sulfanylaniline
CID 61384655
(1S)-1-[3-fluoro-4-(1-methylpyrazol-4-yl)sulfanylphenyl]ethanamine
CID 78938882
[3-methyl-4-(1-methylpyrazol-4-yl)sulfanylphenyl]methanol
CID 63835210
(1S)-1-[3-chloro-4-(1-methylpyrazol-4-yl)sulfanylphenyl]ethanamine
CID 78938909
[5-bromo-2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]phenyl]methanamine
CID 114893834
N-[[5-fluoro-2-(1-methylpyrazol-4-yl)sulfanylphenyl]methyl]propan-1-amine
CID 63813190

Frequently Asked Questions

What is the IUPAC name of [5-bromo-2-(1-methylpyrazol-4-yl)sulfanylphenyl]methanamine?
The IUPAC name of [5-bromo-2-(1-methylpyrazol-4-yl)sulfanylphenyl]methanamine (CID 114893842) is [5-bromo-2-(1-methylpyrazol-4-yl)sulfanylphenyl]methanamine.
What is the SMILES notation for [5-bromo-2-(1-methylpyrazol-4-yl)sulfanylphenyl]methanamine?
The canonical SMILES for [5-bromo-2-(1-methylpyrazol-4-yl)sulfanylphenyl]methanamine is Cn1cc(Sc2ccc(Br)cc2CN)cn1.
What is the InChIKey of [5-bromo-2-(1-methylpyrazol-4-yl)sulfanylphenyl]methanamine?
The InChIKey is ZMFNQOAPSRDTTM-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12BrN3S/c1-15-7-10(6-14-15)16-11-3-2-9(12)4-8(11)5-13/h2-4,6-7H,5,13H2,1H3.
What are the key properties of [5-bromo-2-(1-methylpyrazol-4-yl)sulfanylphenyl]methanamine?
[5-bromo-2-(1-methylpyrazol-4-yl)sulfanylphenyl]methanamine has a molecular weight of 298.21 g/mol, XLogP of 2.79, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [5-bromo-2-(1-methylpyrazol-4-yl)sulfanylphenyl]methanamine is sourced from PubChem (CID 114893842), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).