1-(3-bromophenyl)sulfanyl-3-(1-propan-2-ylpyrazol-3-yl)propan-2-amine

C15H20BrN3S — CID 66160983

IUPAC1-(3-bromophenyl)sulfanyl-3-(1-propan-2-ylpyrazol-3-yl)propan-2-amine
SMILESCC(C)n1ccc(CC(N)CSc2cccc(Br)c2)n1
InChIInChI=1S/C15H20BrN3S/c1-11(2)19-7-6-14(18-19)9-13(17)10-20-15-5-3-4-12(16)8-15/h3-8,11,13H,9-10,17H2,1-2H3
InChIKeyHAVPOEKWFIFMSH-UHFFFAOYSA-N
MW354.32 g/mol
LogP3.89
Rot. Bonds6

About 1-(3-bromophenyl)sulfanyl-3-(1-propan-2-ylpyrazol-3-yl)propan-2-amine

1-(3-bromophenyl)sulfanyl-3-(1-propan-2-ylpyrazol-3-yl)propan-2-amine (PubChem CID 66160983) has the molecular formula C15H20BrN3S and a molecular weight of 354.32 g/mol. Its IUPAC name is 1-(3-bromophenyl)sulfanyl-3-(1-propan-2-ylpyrazol-3-yl)propan-2-amine.

Molecular Properties

Compound Name1-(3-bromophenyl)sulfanyl-3-(1-propan-2-ylpyrazol-3-yl)propan-2-amine
PubChem CID66160983
Molecular FormulaC15H20BrN3S
Molecular Weight354.32 g/mol
Exact Mass353.06
IUPAC Name1-(3-bromophenyl)sulfanyl-3-(1-propan-2-ylpyrazol-3-yl)propan-2-amine
SMILESCC(C)n1ccc(CC(N)CSc2cccc(Br)c2)n1
InChIInChI=1S/C15H20BrN3S/c1-11(2)19-7-6-14(18-19)9-13(17)10-20-15-5-3-4-12(16)8-15/h3-8,11,13H,9-10,17H2,1-2H3
InChIKeyHAVPOEKWFIFMSH-UHFFFAOYSA-N
XLogP3.89
TPSA43.84 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.32
LogP ≤ 53.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-(3-bromophenyl)sulfanyl-3-(1-methylpyrazol-3-yl)propan-2-amine
CID 82876943
1-methylsulfanyl-3-(1-propan-2-ylpyrazol-3-yl)propan-2-amine
CID 64772269
1-(1-butan-2-ylpyrazol-3-yl)-3-(3-fluorophenyl)sulfanylpropan-2-amine
CID 66072725
3-[(1-propan-2-ylpyrazol-3-yl)methylsulfanyl]aniline
CID 79133399
1-(3,5-dibromophenyl)-2-(1-propan-2-ylpyrazol-3-yl)ethanamine
CID 107975691
2-(3-bromophenyl)-N-methyl-3-(1-propan-2-ylpyrazol-3-yl)propan-1-amine
CID 79443065
1-(3-bromophenyl)sulfanylundecan-2-amine
CID 66161373
1-butan-2-ylsulfanyl-3-(1-propan-2-ylpyrazol-3-yl)propan-2-amine
CID 65136247
1-(3-bromophenyl)sulfanyl-3-(3,4-dimethylphenyl)propan-2-amine
CID 66160000
1-(3-bromophenyl)sulfanyl-3-(5-bromo-3-pyridinyl)propan-2-amine
CID 104802808
1-(3-bromophenyl)sulfanyl-5-methoxypentan-2-amine
CID 114856105
1-(3-bromophenyl)sulfanylhex-5-yn-2-amine
CID 66159023

Frequently Asked Questions

What is the IUPAC name of 1-(3-bromophenyl)sulfanyl-3-(1-propan-2-ylpyrazol-3-yl)propan-2-amine?
The IUPAC name of 1-(3-bromophenyl)sulfanyl-3-(1-propan-2-ylpyrazol-3-yl)propan-2-amine (CID 66160983) is 1-(3-bromophenyl)sulfanyl-3-(1-propan-2-ylpyrazol-3-yl)propan-2-amine.
What is the SMILES notation for 1-(3-bromophenyl)sulfanyl-3-(1-propan-2-ylpyrazol-3-yl)propan-2-amine?
The canonical SMILES for 1-(3-bromophenyl)sulfanyl-3-(1-propan-2-ylpyrazol-3-yl)propan-2-amine is CC(C)n1ccc(CC(N)CSc2cccc(Br)c2)n1.
What is the InChIKey of 1-(3-bromophenyl)sulfanyl-3-(1-propan-2-ylpyrazol-3-yl)propan-2-amine?
The InChIKey is HAVPOEKWFIFMSH-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20BrN3S/c1-11(2)19-7-6-14(18-19)9-13(17)10-20-15-5-3-4-12(16)8-15/h3-8,11,13H,9-10,17H2,1-2H3.
What are the key properties of 1-(3-bromophenyl)sulfanyl-3-(1-propan-2-ylpyrazol-3-yl)propan-2-amine?
1-(3-bromophenyl)sulfanyl-3-(1-propan-2-ylpyrazol-3-yl)propan-2-amine has a molecular weight of 354.32 g/mol, XLogP of 3.89, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-bromophenyl)sulfanyl-3-(1-propan-2-ylpyrazol-3-yl)propan-2-amine is sourced from PubChem (CID 66160983), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).