3-methylsulfonyl-N-[(5-thiophen-2-yl-1H-pyrazol-4-yl)methyl]propan-1-amine

C12H17N3O2S2 — CID 54905369

IUPAC3-methylsulfonyl-N-[(5-thiophen-2-yl-1H-pyrazol-4-yl)methyl]propan-1-amine
SMILESCS(=O)(=O)CCCNCc1cn[nH]c1-c1cccs1
InChIInChI=1S/C12H17N3O2S2/c1-19(16,17)7-3-5-13-8-10-9-14-15-12(10)11-4-2-6-18-11/h2,4,6,9,13H,3,5,7-8H2,1H3,(H,14,15)
InChIKeyJAIGGAQXXZNUPR-UHFFFAOYSA-N
MW299.42 g/mol
LogP1.66
Rot. Bonds7

About 3-methylsulfonyl-N-[(5-thiophen-2-yl-1H-pyrazol-4-yl)methyl]propan-1-amine

3-methylsulfonyl-N-[(5-thiophen-2-yl-1H-pyrazol-4-yl)methyl]propan-1-amine (PubChem CID 54905369) has the molecular formula C12H17N3O2S2 and a molecular weight of 299.42 g/mol. Its IUPAC name is 3-methylsulfonyl-N-[(5-thiophen-2-yl-1H-pyrazol-4-yl)methyl]propan-1-amine.

Molecular Properties

Compound Name3-methylsulfonyl-N-[(5-thiophen-2-yl-1H-pyrazol-4-yl)methyl]propan-1-amine
PubChem CID54905369
Molecular FormulaC12H17N3O2S2
Molecular Weight299.42 g/mol
Exact Mass299.08
IUPAC Name3-methylsulfonyl-N-[(5-thiophen-2-yl-1H-pyrazol-4-yl)methyl]propan-1-amine
SMILESCS(=O)(=O)CCCNCc1cn[nH]c1-c1cccs1
InChIInChI=1S/C12H17N3O2S2/c1-19(16,17)7-3-5-13-8-10-9-14-15-12(10)11-4-2-6-18-11/h2,4,6,9,13H,3,5,7-8H2,1H3,(H,14,15)
InChIKeyJAIGGAQXXZNUPR-UHFFFAOYSA-N
XLogP1.66
TPSA74.85 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.42
LogP ≤ 51.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-methylsulfonyl-N-[(5-thiophen-2-yl-1H-pyrazol-4-yl)methyl]propan-1-amine?
The IUPAC name of 3-methylsulfonyl-N-[(5-thiophen-2-yl-1H-pyrazol-4-yl)methyl]propan-1-amine (CID 54905369) is 3-methylsulfonyl-N-[(5-thiophen-2-yl-1H-pyrazol-4-yl)methyl]propan-1-amine.
What is the SMILES notation for 3-methylsulfonyl-N-[(5-thiophen-2-yl-1H-pyrazol-4-yl)methyl]propan-1-amine?
The canonical SMILES for 3-methylsulfonyl-N-[(5-thiophen-2-yl-1H-pyrazol-4-yl)methyl]propan-1-amine is CS(=O)(=O)CCCNCc1cn[nH]c1-c1cccs1.
What is the InChIKey of 3-methylsulfonyl-N-[(5-thiophen-2-yl-1H-pyrazol-4-yl)methyl]propan-1-amine?
The InChIKey is JAIGGAQXXZNUPR-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17N3O2S2/c1-19(16,17)7-3-5-13-8-10-9-14-15-12(10)11-4-2-6-18-11/h2,4,6,9,13H,3,5,7-8H2,1H3,(H,14,15).
What are the key properties of 3-methylsulfonyl-N-[(5-thiophen-2-yl-1H-pyrazol-4-yl)methyl]propan-1-amine?
3-methylsulfonyl-N-[(5-thiophen-2-yl-1H-pyrazol-4-yl)methyl]propan-1-amine has a molecular weight of 299.42 g/mol, XLogP of 1.66, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methylsulfonyl-N-[(5-thiophen-2-yl-1H-pyrazol-4-yl)methyl]propan-1-amine is sourced from PubChem (CID 54905369), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).