2-methyl-3-(2-pyrazol-1-ylethylsulfonyl)propan-1-amine

C9H17N3O2S — CID 81198035

IUPAC2-methyl-3-(2-pyrazol-1-ylethylsulfonyl)propan-1-amine
SMILESCC(CN)CS(=O)(=O)CCn1cccn1
InChIInChI=1S/C9H17N3O2S/c1-9(7-10)8-15(13,14)6-5-12-4-2-3-11-12/h2-4,9H,5-8,10H2,1H3
InChIKeyBCQIEYFOLZMMLL-UHFFFAOYSA-N
MW231.32 g/mol
LogP-0.11
Rot. Bonds6

About 2-methyl-3-(2-pyrazol-1-ylethylsulfonyl)propan-1-amine

2-methyl-3-(2-pyrazol-1-ylethylsulfonyl)propan-1-amine (PubChem CID 81198035) has the molecular formula C9H17N3O2S and a molecular weight of 231.32 g/mol. Its IUPAC name is 2-methyl-3-(2-pyrazol-1-ylethylsulfonyl)propan-1-amine.

Molecular Properties

Compound Name2-methyl-3-(2-pyrazol-1-ylethylsulfonyl)propan-1-amine
PubChem CID81198035
Molecular FormulaC9H17N3O2S
Molecular Weight231.32 g/mol
Exact Mass231.10
IUPAC Name2-methyl-3-(2-pyrazol-1-ylethylsulfonyl)propan-1-amine
SMILESCC(CN)CS(=O)(=O)CCn1cccn1
InChIInChI=1S/C9H17N3O2S/c1-9(7-10)8-15(13,14)6-5-12-4-2-3-11-12/h2-4,9H,5-8,10H2,1H3
InChIKeyBCQIEYFOLZMMLL-UHFFFAOYSA-N
XLogP-0.11
TPSA77.98 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500231.32
LogP ≤ 5-0.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-methyl-3-(2-pyrazol-1-ylethylsulfonyl)propan-1-amine?
The IUPAC name of 2-methyl-3-(2-pyrazol-1-ylethylsulfonyl)propan-1-amine (CID 81198035) is 2-methyl-3-(2-pyrazol-1-ylethylsulfonyl)propan-1-amine.
What is the SMILES notation for 2-methyl-3-(2-pyrazol-1-ylethylsulfonyl)propan-1-amine?
The canonical SMILES for 2-methyl-3-(2-pyrazol-1-ylethylsulfonyl)propan-1-amine is CC(CN)CS(=O)(=O)CCn1cccn1.
What is the InChIKey of 2-methyl-3-(2-pyrazol-1-ylethylsulfonyl)propan-1-amine?
The InChIKey is BCQIEYFOLZMMLL-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H17N3O2S/c1-9(7-10)8-15(13,14)6-5-12-4-2-3-11-12/h2-4,9H,5-8,10H2,1H3.
What are the key properties of 2-methyl-3-(2-pyrazol-1-ylethylsulfonyl)propan-1-amine?
2-methyl-3-(2-pyrazol-1-ylethylsulfonyl)propan-1-amine has a molecular weight of 231.32 g/mol, XLogP of -0.11, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-3-(2-pyrazol-1-ylethylsulfonyl)propan-1-amine is sourced from PubChem (CID 81198035), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).