N-[3-[(5-thiophen-2-yl-1H-pyrazol-4-yl)methylamino]propyl]methanesulfonamide

C12H18N4O2S2 — CID 49462341

IUPACN-[3-[(5-thiophen-2-yl-1H-pyrazol-4-yl)methylamino]propyl]methanesulfonamide
SMILESCS(=O)(=O)NCCCNCc1cn[nH]c1-c1cccs1
InChIInChI=1S/C12H18N4O2S2/c1-20(17,18)15-6-3-5-13-8-10-9-14-16-12(10)11-4-2-7-19-11/h2,4,7,9,13,15H,3,5-6,8H2,1H3,(H,14,16)
InChIKeyXVJVKRROUDTIDA-UHFFFAOYSA-N
MW314.44 g/mol
LogP1.17
Rot. Bonds8

About N-[3-[(5-thiophen-2-yl-1H-pyrazol-4-yl)methylamino]propyl]methanesulfonamide

N-[3-[(5-thiophen-2-yl-1H-pyrazol-4-yl)methylamino]propyl]methanesulfonamide (PubChem CID 49462341) has the molecular formula C12H18N4O2S2 and a molecular weight of 314.44 g/mol. Its IUPAC name is N-[3-[(5-thiophen-2-yl-1H-pyrazol-4-yl)methylamino]propyl]methanesulfonamide.

Molecular Properties

Compound NameN-[3-[(5-thiophen-2-yl-1H-pyrazol-4-yl)methylamino]propyl]methanesulfonamide
PubChem CID49462341
Molecular FormulaC12H18N4O2S2
Molecular Weight314.44 g/mol
Exact Mass314.09
IUPAC NameN-[3-[(5-thiophen-2-yl-1H-pyrazol-4-yl)methylamino]propyl]methanesulfonamide
SMILESCS(=O)(=O)NCCCNCc1cn[nH]c1-c1cccs1
InChIInChI=1S/C12H18N4O2S2/c1-20(17,18)15-6-3-5-13-8-10-9-14-16-12(10)11-4-2-7-19-11/h2,4,7,9,13,15H,3,5-6,8H2,1H3,(H,14,16)
InChIKeyXVJVKRROUDTIDA-UHFFFAOYSA-N
XLogP1.17
TPSA86.88 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.44
LogP ≤ 51.17
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

3-methylsulfonyl-N-[(5-thiophen-2-yl-1H-pyrazol-4-yl)methyl]propan-1-amine
CID 54905369
3-fluoro-N-[(5-thiophen-2-yl-1H-pyrazol-4-yl)methyl]propan-1-amine
CID 115733069
4-[(5-thiophen-2-yl-1H-pyrazol-4-yl)methylamino]butanamide
CID 60863763
3-phenyl-N-[(5-thiophen-2-yl-1H-pyrazol-4-yl)methyl]propan-1-amine
CID 43233141
3,3-dimethyl-N-[(5-thiophen-2-yl-1H-pyrazol-4-yl)methyl]butan-1-amine
CID 47185945
N-[(1-methylcyclopropyl)methyl]-1-(5-thiophen-2-yl-1H-pyrazol-4-yl)methanamine
CID 103724288
(E)-N-[(5-thiophen-2-yl-1H-pyrazol-4-yl)methyl]pent-3-en-1-amine
CID 115628993
N-[(5-thiophen-2-yl-1H-pyrazol-4-yl)methyl]prop-2-en-1-amine
CID 43233175
2-(3-methylphenyl)-N-[(5-thiophen-2-yl-1H-pyrazol-4-yl)methyl]ethanamine
CID 62314088
N-[2-[(5-thiophen-2-yl-1H-pyrazol-4-yl)methylamino]ethyl]cyclopropanecarboxamide
CID 115575837
1-(2-fluorophenyl)-N-[(5-thiophen-2-yl-1H-pyrazol-4-yl)methyl]methanamine
CID 43233210
1-(4-methyl-3-pyridinyl)-N-[(5-thiophen-2-yl-1H-pyrazol-4-yl)methyl]methanamine
CID 114954740

Frequently Asked Questions

What is the IUPAC name of N-[3-[(5-thiophen-2-yl-1H-pyrazol-4-yl)methylamino]propyl]methanesulfonamide?
The IUPAC name of N-[3-[(5-thiophen-2-yl-1H-pyrazol-4-yl)methylamino]propyl]methanesulfonamide (CID 49462341) is N-[3-[(5-thiophen-2-yl-1H-pyrazol-4-yl)methylamino]propyl]methanesulfonamide.
What is the SMILES notation for N-[3-[(5-thiophen-2-yl-1H-pyrazol-4-yl)methylamino]propyl]methanesulfonamide?
The canonical SMILES for N-[3-[(5-thiophen-2-yl-1H-pyrazol-4-yl)methylamino]propyl]methanesulfonamide is CS(=O)(=O)NCCCNCc1cn[nH]c1-c1cccs1.
What is the InChIKey of N-[3-[(5-thiophen-2-yl-1H-pyrazol-4-yl)methylamino]propyl]methanesulfonamide?
The InChIKey is XVJVKRROUDTIDA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18N4O2S2/c1-20(17,18)15-6-3-5-13-8-10-9-14-16-12(10)11-4-2-7-19-11/h2,4,7,9,13,15H,3,5-6,8H2,1H3,(H,14,16).
What are the key properties of N-[3-[(5-thiophen-2-yl-1H-pyrazol-4-yl)methylamino]propyl]methanesulfonamide?
N-[3-[(5-thiophen-2-yl-1H-pyrazol-4-yl)methylamino]propyl]methanesulfonamide has a molecular weight of 314.44 g/mol, XLogP of 1.17, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[(5-thiophen-2-yl-1H-pyrazol-4-yl)methylamino]propyl]methanesulfonamide is sourced from PubChem (CID 49462341), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).