(4-bromo-1-methylpyrazol-5-yl)-(2-methylsulfanylphenyl)methanamine

C12H14BrN3S — CID 105054374

IUPAC(4-bromo-1-methylpyrazol-5-yl)-(2-methylsulfanylphenyl)methanamine
SMILESCSc1ccccc1C(N)c1c(Br)cnn1C
InChIInChI=1S/C12H14BrN3S/c1-16-12(9(13)7-15-16)11(14)8-5-3-4-6-10(8)17-2/h3-7,11H,14H2,1-2H3
InChIKeyWPYAAVJURRFSBF-UHFFFAOYSA-N
MW312.24 g/mol
LogP2.95
Rot. Bonds3

About (4-bromo-1-methylpyrazol-5-yl)-(2-methylsulfanylphenyl)methanamine

(4-bromo-1-methylpyrazol-5-yl)-(2-methylsulfanylphenyl)methanamine (PubChem CID 105054374) has the molecular formula C12H14BrN3S and a molecular weight of 312.24 g/mol. Its IUPAC name is (4-bromo-1-methylpyrazol-5-yl)-(2-methylsulfanylphenyl)methanamine.

Molecular Properties

Compound Name(4-bromo-1-methylpyrazol-5-yl)-(2-methylsulfanylphenyl)methanamine
PubChem CID105054374
Molecular FormulaC12H14BrN3S
Molecular Weight312.24 g/mol
Exact Mass311.01
IUPAC Name(4-bromo-1-methylpyrazol-5-yl)-(2-methylsulfanylphenyl)methanamine
SMILESCSc1ccccc1C(N)c1c(Br)cnn1C
InChIInChI=1S/C12H14BrN3S/c1-16-12(9(13)7-15-16)11(14)8-5-3-4-6-10(8)17-2/h3-7,11H,14H2,1-2H3
InChIKeyWPYAAVJURRFSBF-UHFFFAOYSA-N
XLogP2.95
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 ≤ 52.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

[(4-bromo-1-methylpyrazol-5-yl)-(2-methylsulfanylphenyl)methyl]hydrazine
CID 105342179
(4-bromo-1-methylpyrazol-5-yl)-(2,3-dimethylphenyl)methanamine
CID 105054313
(5-bromo-2-methylphenyl)-(4-bromo-1-methylpyrazol-5-yl)methanamine
CID 105054403
(4-bromo-1-methylpyrazol-5-yl)-(2-fluorophenyl)methanol
CID 114634713
(4-bromo-1-methylpyrazol-5-yl)-(3-methoxy-4-pyridinyl)methanamine
CID 105066155
(4-bromo-1-methylpyrazol-5-yl)-(5-chloro-2-iodophenyl)methanamine
CID 114030271
1-benzothiophen-2-yl-(4-bromo-1-methylpyrazol-5-yl)methanamine
CID 105054135
(4-bromothiophen-3-yl)-(2-methylsulfanylphenyl)methanamine
CID 105010938
(4-bromo-1-propan-2-ylpyrazol-5-yl)-(2-methylphenyl)methanamine
CID 114646764
(4-bromo-1-methylpyrazol-5-yl)-(5-ethylthiophen-2-yl)methanamine
CID 105054323
(4-bromo-1-methylpyrazol-5-yl)-(6-methoxypyridazin-3-yl)methanamine
CID 103374008
(2-methylsulfanylphenyl)-(1-phenylpyrazol-4-yl)methanamine
CID 79212353

Frequently Asked Questions

What is the IUPAC name of (4-bromo-1-methylpyrazol-5-yl)-(2-methylsulfanylphenyl)methanamine?
The IUPAC name of (4-bromo-1-methylpyrazol-5-yl)-(2-methylsulfanylphenyl)methanamine (CID 105054374) is (4-bromo-1-methylpyrazol-5-yl)-(2-methylsulfanylphenyl)methanamine.
What is the SMILES notation for (4-bromo-1-methylpyrazol-5-yl)-(2-methylsulfanylphenyl)methanamine?
The canonical SMILES for (4-bromo-1-methylpyrazol-5-yl)-(2-methylsulfanylphenyl)methanamine is CSc1ccccc1C(N)c1c(Br)cnn1C.
What is the InChIKey of (4-bromo-1-methylpyrazol-5-yl)-(2-methylsulfanylphenyl)methanamine?
The InChIKey is WPYAAVJURRFSBF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14BrN3S/c1-16-12(9(13)7-15-16)11(14)8-5-3-4-6-10(8)17-2/h3-7,11H,14H2,1-2H3.
What are the key properties of (4-bromo-1-methylpyrazol-5-yl)-(2-methylsulfanylphenyl)methanamine?
(4-bromo-1-methylpyrazol-5-yl)-(2-methylsulfanylphenyl)methanamine has a molecular weight of 312.24 g/mol, XLogP of 2.95, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4-bromo-1-methylpyrazol-5-yl)-(2-methylsulfanylphenyl)methanamine is sourced from PubChem (CID 105054374), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).