1-[3-(4-methylsulfonylphenyl)sulfanylpropyl]pyrazol-3-amine

C13H17N3O2S2 — CID 63311076

IUPAC1-[3-(4-methylsulfonylphenyl)sulfanylpropyl]pyrazol-3-amine
SMILESCS(=O)(=O)c1ccc(SCCCn2ccc(N)n2)cc1
InChIInChI=1S/C13H17N3O2S2/c1-20(17,18)12-5-3-11(4-6-12)19-10-2-8-16-9-7-13(14)15-16/h3-7,9H,2,8,10H2,1H3,(H2,14,15)
InChIKeyQMSBXSWUFPVHJM-UHFFFAOYSA-N
MW311.43 g/mol
LogP2.05
Rot. Bonds6

About 1-[3-(4-methylsulfonylphenyl)sulfanylpropyl]pyrazol-3-amine

1-[3-(4-methylsulfonylphenyl)sulfanylpropyl]pyrazol-3-amine (PubChem CID 63311076) has the molecular formula C13H17N3O2S2 and a molecular weight of 311.43 g/mol. Its IUPAC name is 1-[3-(4-methylsulfonylphenyl)sulfanylpropyl]pyrazol-3-amine.

Molecular Properties

Compound Name1-[3-(4-methylsulfonylphenyl)sulfanylpropyl]pyrazol-3-amine
PubChem CID63311076
Molecular FormulaC13H17N3O2S2
Molecular Weight311.43 g/mol
Exact Mass311.08
IUPAC Name1-[3-(4-methylsulfonylphenyl)sulfanylpropyl]pyrazol-3-amine
SMILESCS(=O)(=O)c1ccc(SCCCn2ccc(N)n2)cc1
InChIInChI=1S/C13H17N3O2S2/c1-20(17,18)12-5-3-11(4-6-12)19-10-2-8-16-9-7-13(14)15-16/h3-7,9H,2,8,10H2,1H3,(H2,14,15)
InChIKeyQMSBXSWUFPVHJM-UHFFFAOYSA-N
XLogP2.05
TPSA77.98 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.43
LogP ≤ 52.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

4-fluoro-N-(1-methyl-1H-pyrazol-5-yl)benzenesulfonamide
CID 2808893
N-[1-(propan-2-yl)-1H-pyrazol-5-yl]benzenesulfonamide
CID 4791928
3-(4-fluorophenyl)sulfonyl-N-(1-methylpyrazol-3-yl)propanamide
CID 39992334
N-[2-(benzenesulfonyl)ethyl]-1-pyrazol-1-ylpropan-2-amine
CID 53554661
N-[2-(benzenesulfonyl)ethyl]-2-pyrazol-1-ylethanamine
CID 53618553
N-(1-ethylpyrazol-3-yl)-3-(methylsulfanylmethyl)benzenesulfonamide
CID 56731081
3-(benzenesulfonyl)-N-(2-pyrazol-1-ylethyl)propan-1-amine
CID 72140794
1-[(Z)-but-1-enyl]-4-(4-fluorophenyl)sulfonyl-3-methylsulfanylpyrazol-5-amine
CID 143972825
N-(1-methyl-1H-pyrazol-5-yl)benzenesulfonamide
CID 2808912
2-fluoro-N-(2-methylpyrazol-3-yl)benzenesulfonamide
CID 5014149
2,4-difluoro-N-(1-methylpyrazol-3-yl)benzenesulfonamide
CID 16378088
2,3,4-trifluoro-N-(1-methylpyrazol-3-yl)benzenesulfonamide
CID 17402540

Frequently Asked Questions

What is the IUPAC name of 1-[3-(4-methylsulfonylphenyl)sulfanylpropyl]pyrazol-3-amine?
The IUPAC name of 1-[3-(4-methylsulfonylphenyl)sulfanylpropyl]pyrazol-3-amine (CID 63311076) is 1-[3-(4-methylsulfonylphenyl)sulfanylpropyl]pyrazol-3-amine.
What is the SMILES notation for 1-[3-(4-methylsulfonylphenyl)sulfanylpropyl]pyrazol-3-amine?
The canonical SMILES for 1-[3-(4-methylsulfonylphenyl)sulfanylpropyl]pyrazol-3-amine is CS(=O)(=O)c1ccc(SCCCn2ccc(N)n2)cc1.
What is the InChIKey of 1-[3-(4-methylsulfonylphenyl)sulfanylpropyl]pyrazol-3-amine?
The InChIKey is QMSBXSWUFPVHJM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17N3O2S2/c1-20(17,18)12-5-3-11(4-6-12)19-10-2-8-16-9-7-13(14)15-16/h3-7,9H,2,8,10H2,1H3,(H2,14,15).
What are the key properties of 1-[3-(4-methylsulfonylphenyl)sulfanylpropyl]pyrazol-3-amine?
1-[3-(4-methylsulfonylphenyl)sulfanylpropyl]pyrazol-3-amine has a molecular weight of 311.43 g/mol, XLogP of 2.05, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(4-methylsulfonylphenyl)sulfanylpropyl]pyrazol-3-amine is sourced from PubChem (CID 63311076), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).