1-(4-bromo-1-propan-2-ylpyrazol-5-yl)-2-(3-chlorophenyl)sulfanylethanamine

C14H17BrClN3S — CID 114656252

IUPAC1-(4-bromo-1-propan-2-ylpyrazol-5-yl)-2-(3-chlorophenyl)sulfanylethanamine
SMILESCC(C)n1ncc(Br)c1C(N)CSc1cccc(Cl)c1
InChIInChI=1S/C14H17BrClN3S/c1-9(2)19-14(12(15)7-18-19)13(17)8-20-11-5-3-4-10(16)6-11/h3-7,9,13H,8,17H2,1-2H3
InChIKeyAOLKYRAHCDYNKQ-UHFFFAOYSA-N
MW374.74 g/mol
LogP4.67
Rot. Bonds5

About 1-(4-bromo-1-propan-2-ylpyrazol-5-yl)-2-(3-chlorophenyl)sulfanylethanamine

1-(4-bromo-1-propan-2-ylpyrazol-5-yl)-2-(3-chlorophenyl)sulfanylethanamine (PubChem CID 114656252) has the molecular formula C14H17BrClN3S and a molecular weight of 374.74 g/mol. Its IUPAC name is 1-(4-bromo-1-propan-2-ylpyrazol-5-yl)-2-(3-chlorophenyl)sulfanylethanamine.

Molecular Properties

Compound Name1-(4-bromo-1-propan-2-ylpyrazol-5-yl)-2-(3-chlorophenyl)sulfanylethanamine
PubChem CID114656252
Molecular FormulaC14H17BrClN3S
Molecular Weight374.74 g/mol
Exact Mass373.00
IUPAC Name1-(4-bromo-1-propan-2-ylpyrazol-5-yl)-2-(3-chlorophenyl)sulfanylethanamine
SMILESCC(C)n1ncc(Br)c1C(N)CSc1cccc(Cl)c1
InChIInChI=1S/C14H17BrClN3S/c1-9(2)19-14(12(15)7-18-19)13(17)8-20-11-5-3-4-10(16)6-11/h3-7,9,13H,8,17H2,1-2H3
InChIKeyAOLKYRAHCDYNKQ-UHFFFAOYSA-N
XLogP4.67
TPSA43.84 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.74
LogP ≤ 54.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-[4-bromo-1-(2-methoxyethyl)pyrazol-5-yl]-2-(3-chlorophenyl)sulfanylethanamine
CID 114656258
(4-bromo-1-propan-2-ylpyrazol-5-yl)-(3-chlorophenyl)methanamine
CID 114646500
1-[4-chloro-1-(2-methoxyethyl)pyrazol-5-yl]-2-(3-chlorophenyl)sulfanylethanamine
CID 114656257
1-(4-bromo-1-propan-2-ylpyrazol-5-yl)-2-propan-2-ylsulfanylethanamine
CID 114653629
[1-(4-bromo-1-propan-2-ylpyrazol-5-yl)-2-(3-methylphenyl)sulfanylethyl]hydrazine
CID 105237087
2-(3-bromophenyl)sulfanyl-1-(4-bromo-1-propan-2-ylpyrazol-5-yl)-N-methylethanamine
CID 114656355
2-(3-bromophenyl)sulfanyl-1-(4-chloro-1-methylpyrazol-5-yl)ethanamine
CID 114656341
2-(4-bromophenyl)sulfanyl-1-(4-methoxy-1-propan-2-ylpyrazol-5-yl)ethanamine
CID 114656012
1-(4-bromo-1-methylpyrazol-5-yl)-2-(4-bromophenyl)sulfanylethanamine
CID 114656014
1-(4-bromo-3-chloro-2-fluorophenyl)-2-(3-chlorophenyl)sulfanylethanamine
CID 106762672
2-(3-chlorophenyl)sulfanyl-1-(2,4,5-trimethylphenyl)ethanamine
CID 66147252
(4-bromo-1-propan-2-ylpyrazol-5-yl)-(3-chloro-5-methylphenyl)methanamine
CID 105042392

Frequently Asked Questions

What is the IUPAC name of 1-(4-bromo-1-propan-2-ylpyrazol-5-yl)-2-(3-chlorophenyl)sulfanylethanamine?
The IUPAC name of 1-(4-bromo-1-propan-2-ylpyrazol-5-yl)-2-(3-chlorophenyl)sulfanylethanamine (CID 114656252) is 1-(4-bromo-1-propan-2-ylpyrazol-5-yl)-2-(3-chlorophenyl)sulfanylethanamine.
What is the SMILES notation for 1-(4-bromo-1-propan-2-ylpyrazol-5-yl)-2-(3-chlorophenyl)sulfanylethanamine?
The canonical SMILES for 1-(4-bromo-1-propan-2-ylpyrazol-5-yl)-2-(3-chlorophenyl)sulfanylethanamine is CC(C)n1ncc(Br)c1C(N)CSc1cccc(Cl)c1.
What is the InChIKey of 1-(4-bromo-1-propan-2-ylpyrazol-5-yl)-2-(3-chlorophenyl)sulfanylethanamine?
The InChIKey is AOLKYRAHCDYNKQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17BrClN3S/c1-9(2)19-14(12(15)7-18-19)13(17)8-20-11-5-3-4-10(16)6-11/h3-7,9,13H,8,17H2,1-2H3.
What are the key properties of 1-(4-bromo-1-propan-2-ylpyrazol-5-yl)-2-(3-chlorophenyl)sulfanylethanamine?
1-(4-bromo-1-propan-2-ylpyrazol-5-yl)-2-(3-chlorophenyl)sulfanylethanamine has a molecular weight of 374.74 g/mol, XLogP of 4.67, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-bromo-1-propan-2-ylpyrazol-5-yl)-2-(3-chlorophenyl)sulfanylethanamine is sourced from PubChem (CID 114656252), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).