[3-bromo-5-(2,5-dimethylpyrazol-3-yl)sulfanylphenyl]methanamine

C12H14BrN3S — CID 102818734

IUPAC[3-bromo-5-(2,5-dimethylpyrazol-3-yl)sulfanylphenyl]methanamine
SMILESCc1cc(Sc2cc(Br)cc(CN)c2)n(C)n1
InChIInChI=1S/C12H14BrN3S/c1-8-3-12(16(2)15-8)17-11-5-9(7-14)4-10(13)6-11/h3-6H,7,14H2,1-2H3
InChIKeyYTFCKVZFNRKRFI-UHFFFAOYSA-N
MW312.24 g/mol
LogP3.10
Rot. Bonds3

About [3-bromo-5-(2,5-dimethylpyrazol-3-yl)sulfanylphenyl]methanamine

[3-bromo-5-(2,5-dimethylpyrazol-3-yl)sulfanylphenyl]methanamine (PubChem CID 102818734) has the molecular formula C12H14BrN3S and a molecular weight of 312.24 g/mol. Its IUPAC name is [3-bromo-5-(2,5-dimethylpyrazol-3-yl)sulfanylphenyl]methanamine.

Molecular Properties

Compound Name[3-bromo-5-(2,5-dimethylpyrazol-3-yl)sulfanylphenyl]methanamine
PubChem CID102818734
Molecular FormulaC12H14BrN3S
Molecular Weight312.24 g/mol
Exact Mass311.01
IUPAC Name[3-bromo-5-(2,5-dimethylpyrazol-3-yl)sulfanylphenyl]methanamine
SMILESCc1cc(Sc2cc(Br)cc(CN)c2)n(C)n1
InChIInChI=1S/C12H14BrN3S/c1-8-3-12(16(2)15-8)17-11-5-9(7-14)4-10(13)6-11/h3-6H,7,14H2,1-2H3
InChIKeyYTFCKVZFNRKRFI-UHFFFAOYSA-N
XLogP3.10
TPSA43.84 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.24
LogP ≤ 53.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of [3-bromo-5-(2,5-dimethylpyrazol-3-yl)sulfanylphenyl]methanamine?
The IUPAC name of [3-bromo-5-(2,5-dimethylpyrazol-3-yl)sulfanylphenyl]methanamine (CID 102818734) is [3-bromo-5-(2,5-dimethylpyrazol-3-yl)sulfanylphenyl]methanamine.
What is the SMILES notation for [3-bromo-5-(2,5-dimethylpyrazol-3-yl)sulfanylphenyl]methanamine?
The canonical SMILES for [3-bromo-5-(2,5-dimethylpyrazol-3-yl)sulfanylphenyl]methanamine is Cc1cc(Sc2cc(Br)cc(CN)c2)n(C)n1.
What is the InChIKey of [3-bromo-5-(2,5-dimethylpyrazol-3-yl)sulfanylphenyl]methanamine?
The InChIKey is YTFCKVZFNRKRFI-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14BrN3S/c1-8-3-12(16(2)15-8)17-11-5-9(7-14)4-10(13)6-11/h3-6H,7,14H2,1-2H3.
What are the key properties of [3-bromo-5-(2,5-dimethylpyrazol-3-yl)sulfanylphenyl]methanamine?
[3-bromo-5-(2,5-dimethylpyrazol-3-yl)sulfanylphenyl]methanamine has a molecular weight of 312.24 g/mol, XLogP of 3.10, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [3-bromo-5-(2,5-dimethylpyrazol-3-yl)sulfanylphenyl]methanamine is sourced from PubChem (CID 102818734), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).