2-methyl-1-[(1-pentan-3-ylpyrazol-3-yl)methylsulfinyl]propan-2-amine

C13H25N3OS — CID 81189112

IUPAC2-methyl-1-[(1-pentan-3-ylpyrazol-3-yl)methylsulfinyl]propan-2-amine
SMILESCCC(CC)n1ccc(CS(=O)CC(C)(C)N)n1
InChIInChI=1S/C13H25N3OS/c1-5-12(6-2)16-8-7-11(15-16)9-18(17)10-13(3,4)14/h7-8,12H,5-6,9-10,14H2,1-4H3
InChIKeyZZIBTUVUDPVSHI-UHFFFAOYSA-N
MW271.43 g/mol
LogP2.23
Rot. Bonds7

About 2-methyl-1-[(1-pentan-3-ylpyrazol-3-yl)methylsulfinyl]propan-2-amine

2-methyl-1-[(1-pentan-3-ylpyrazol-3-yl)methylsulfinyl]propan-2-amine (PubChem CID 81189112) has the molecular formula C13H25N3OS and a molecular weight of 271.43 g/mol. Its IUPAC name is 2-methyl-1-[(1-pentan-3-ylpyrazol-3-yl)methylsulfinyl]propan-2-amine.

Molecular Properties

Compound Name2-methyl-1-[(1-pentan-3-ylpyrazol-3-yl)methylsulfinyl]propan-2-amine
PubChem CID81189112
Molecular FormulaC13H25N3OS
Molecular Weight271.43 g/mol
Exact Mass271.17
IUPAC Name2-methyl-1-[(1-pentan-3-ylpyrazol-3-yl)methylsulfinyl]propan-2-amine
SMILESCCC(CC)n1ccc(CS(=O)CC(C)(C)N)n1
InChIInChI=1S/C13H25N3OS/c1-5-12(6-2)16-8-7-11(15-16)9-18(17)10-13(3,4)14/h7-8,12H,5-6,9-10,14H2,1-4H3
InChIKeyZZIBTUVUDPVSHI-UHFFFAOYSA-N
XLogP2.23
TPSA60.91 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.43
LogP ≤ 52.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

3-amino-3-methyl-1-(1-pentan-3-ylpyrazol-3-yl)pentan-2-one
CID 116590478
4-methyl-3-[(1-pentan-3-ylpyrazol-3-yl)methylsulfinyl]aniline
CID 81191507
3-amino-3-ethyl-1-(1-pentan-3-ylpyrazol-3-yl)pentan-2-one
CID 116592810
4-chloro-3-[(1-pentan-3-ylpyrazol-3-yl)methylsulfinyl]aniline
CID 81201622
2-methyl-2-[(1-pentan-3-ylpyrazol-3-yl)methyl]butan-1-amine
CID 64779874
3-(bromomethyl)-1-pentan-3-ylpyrazole
CID 81222884
1-(1-pentan-3-ylpyrazol-3-yl)propan-2-amine
CID 64785884
2-(4-bromophenyl)-1-(1-pentan-3-ylpyrazol-3-yl)propan-2-amine
CID 64786032
2-ethyl-2-[(1-pentan-3-ylpyrazol-3-yl)methyl]butan-1-amine
CID 64779471
2-(2-chlorophenyl)-1-(1-pentan-3-ylpyrazol-3-yl)propan-2-amine
CID 64785838
6,6,6-trifluoro-2-methyl-1-(1-pentan-3-ylpyrazol-3-yl)hexan-2-ol
CID 116535858
(2S)-2-amino-3-(1-pentan-3-ylpyrazol-3-yl)propanoic acid
CID 106702706

Frequently Asked Questions

What is the IUPAC name of 2-methyl-1-[(1-pentan-3-ylpyrazol-3-yl)methylsulfinyl]propan-2-amine?
The IUPAC name of 2-methyl-1-[(1-pentan-3-ylpyrazol-3-yl)methylsulfinyl]propan-2-amine (CID 81189112) is 2-methyl-1-[(1-pentan-3-ylpyrazol-3-yl)methylsulfinyl]propan-2-amine.
What is the SMILES notation for 2-methyl-1-[(1-pentan-3-ylpyrazol-3-yl)methylsulfinyl]propan-2-amine?
The canonical SMILES for 2-methyl-1-[(1-pentan-3-ylpyrazol-3-yl)methylsulfinyl]propan-2-amine is CCC(CC)n1ccc(CS(=O)CC(C)(C)N)n1.
What is the InChIKey of 2-methyl-1-[(1-pentan-3-ylpyrazol-3-yl)methylsulfinyl]propan-2-amine?
The InChIKey is ZZIBTUVUDPVSHI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H25N3OS/c1-5-12(6-2)16-8-7-11(15-16)9-18(17)10-13(3,4)14/h7-8,12H,5-6,9-10,14H2,1-4H3.
What are the key properties of 2-methyl-1-[(1-pentan-3-ylpyrazol-3-yl)methylsulfinyl]propan-2-amine?
2-methyl-1-[(1-pentan-3-ylpyrazol-3-yl)methylsulfinyl]propan-2-amine has a molecular weight of 271.43 g/mol, XLogP of 2.23, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-1-[(1-pentan-3-ylpyrazol-3-yl)methylsulfinyl]propan-2-amine is sourced from PubChem (CID 81189112), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).