2-(4-bromophenyl)sulfanyl-1-(4-methoxy-1-propan-2-ylpyrazol-5-yl)ethanamine

C15H20BrN3OS — CID 114656012

IUPAC2-(4-bromophenyl)sulfanyl-1-(4-methoxy-1-propan-2-ylpyrazol-5-yl)ethanamine
SMILESCOc1cnn(C(C)C)c1C(N)CSc1ccc(Br)cc1
InChIInChI=1S/C15H20BrN3OS/c1-10(2)19-15(14(20-3)8-18-19)13(17)9-21-12-6-4-11(16)5-7-12/h4-8,10,13H,9,17H2,1-3H3
InChIKeyAOXPJXLPIQHSFT-UHFFFAOYSA-N
MW370.32 g/mol
LogP4.03
Rot. Bonds6

About 2-(4-bromophenyl)sulfanyl-1-(4-methoxy-1-propan-2-ylpyrazol-5-yl)ethanamine

2-(4-bromophenyl)sulfanyl-1-(4-methoxy-1-propan-2-ylpyrazol-5-yl)ethanamine (PubChem CID 114656012) has the molecular formula C15H20BrN3OS and a molecular weight of 370.32 g/mol. Its IUPAC name is 2-(4-bromophenyl)sulfanyl-1-(4-methoxy-1-propan-2-ylpyrazol-5-yl)ethanamine.

Molecular Properties

Compound Name2-(4-bromophenyl)sulfanyl-1-(4-methoxy-1-propan-2-ylpyrazol-5-yl)ethanamine
PubChem CID114656012
Molecular FormulaC15H20BrN3OS
Molecular Weight370.32 g/mol
Exact Mass369.05
IUPAC Name2-(4-bromophenyl)sulfanyl-1-(4-methoxy-1-propan-2-ylpyrazol-5-yl)ethanamine
SMILESCOc1cnn(C(C)C)c1C(N)CSc1ccc(Br)cc1
InChIInChI=1S/C15H20BrN3OS/c1-10(2)19-15(14(20-3)8-18-19)13(17)9-21-12-6-4-11(16)5-7-12/h4-8,10,13H,9,17H2,1-3H3
InChIKeyAOXPJXLPIQHSFT-UHFFFAOYSA-N
XLogP4.03
TPSA53.07 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.32
LogP ≤ 54.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

1-(4-methoxy-1-propan-2-ylpyrazol-5-yl)-2-propylsulfanylethanamine
CID 114653547
1-(4-bromo-1-methylpyrazol-5-yl)-2-(4-bromophenyl)sulfanylethanamine
CID 114656014
1-(4-methoxy-1-propan-2-ylpyrazol-5-yl)pentan-1-amine
CID 114657506
2-(3-bromophenyl)sulfanyl-1-(4-methoxy-1-propylpyrazol-5-yl)ethanamine
CID 114656350
1-(4-methoxy-1-propan-2-ylpyrazol-5-yl)hexan-1-amine
CID 105048318
(5-bromo-3-pyridinyl)-(4-methoxy-1-propan-2-ylpyrazol-5-yl)methanamine
CID 114658286
1-(4-bromo-1-propan-2-ylpyrazol-5-yl)-2-(3-chlorophenyl)sulfanylethanamine
CID 114656252
(3,5-dibromophenyl)-(4-methoxy-1-propan-2-ylpyrazol-5-yl)methanol
CID 107978713
4-ethoxy-1-(4-methoxy-1-propan-2-ylpyrazol-5-yl)butan-1-amine
CID 105186873
1-(4-methoxy-1-propan-2-ylpyrazol-5-yl)-2-(3-methylphenyl)sulfanylethanol
CID 114644262
[(2,5-dibromophenyl)-(4-methoxy-1-propan-2-ylpyrazol-5-yl)methyl]hydrazine
CID 105339573
(2S)-1-(4-bromophenyl)sulfanylpropan-2-amine
CID 95457418

Frequently Asked Questions

What is the IUPAC name of 2-(4-bromophenyl)sulfanyl-1-(4-methoxy-1-propan-2-ylpyrazol-5-yl)ethanamine?
The IUPAC name of 2-(4-bromophenyl)sulfanyl-1-(4-methoxy-1-propan-2-ylpyrazol-5-yl)ethanamine (CID 114656012) is 2-(4-bromophenyl)sulfanyl-1-(4-methoxy-1-propan-2-ylpyrazol-5-yl)ethanamine.
What is the SMILES notation for 2-(4-bromophenyl)sulfanyl-1-(4-methoxy-1-propan-2-ylpyrazol-5-yl)ethanamine?
The canonical SMILES for 2-(4-bromophenyl)sulfanyl-1-(4-methoxy-1-propan-2-ylpyrazol-5-yl)ethanamine is COc1cnn(C(C)C)c1C(N)CSc1ccc(Br)cc1.
What is the InChIKey of 2-(4-bromophenyl)sulfanyl-1-(4-methoxy-1-propan-2-ylpyrazol-5-yl)ethanamine?
The InChIKey is AOXPJXLPIQHSFT-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20BrN3OS/c1-10(2)19-15(14(20-3)8-18-19)13(17)9-21-12-6-4-11(16)5-7-12/h4-8,10,13H,9,17H2,1-3H3.
What are the key properties of 2-(4-bromophenyl)sulfanyl-1-(4-methoxy-1-propan-2-ylpyrazol-5-yl)ethanamine?
2-(4-bromophenyl)sulfanyl-1-(4-methoxy-1-propan-2-ylpyrazol-5-yl)ethanamine has a molecular weight of 370.32 g/mol, XLogP of 4.03, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-bromophenyl)sulfanyl-1-(4-methoxy-1-propan-2-ylpyrazol-5-yl)ethanamine is sourced from PubChem (CID 114656012), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).