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

C12H24N4O2S — CID 49462151

IUPACN-[3-[(5-tert-butyl-1H-pyrazol-4-yl)methylamino]propyl]methanesulfonamide
SMILESCC(C)(C)c1[nH]ncc1CNCCCNS(C)(=O)=O
InChIInChI=1S/C12H24N4O2S/c1-12(2,3)11-10(9-14-16-11)8-13-6-5-7-15-19(4,17)18/h9,13,15H,5-8H2,1-4H3,(H,14,16)
InChIKeyBQSMGXLOTCHAJD-UHFFFAOYSA-N
MW288.42 g/mol
LogP0.74
Rot. Bonds7

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

N-[3-[(5-tert-butyl-1H-pyrazol-4-yl)methylamino]propyl]methanesulfonamide (PubChem CID 49462151) has the molecular formula C12H24N4O2S and a molecular weight of 288.42 g/mol. Its IUPAC name is N-[3-[(5-tert-butyl-1H-pyrazol-4-yl)methylamino]propyl]methanesulfonamide.

Molecular Properties

Compound NameN-[3-[(5-tert-butyl-1H-pyrazol-4-yl)methylamino]propyl]methanesulfonamide
PubChem CID49462151
Molecular FormulaC12H24N4O2S
Molecular Weight288.42 g/mol
Exact Mass288.16
IUPAC NameN-[3-[(5-tert-butyl-1H-pyrazol-4-yl)methylamino]propyl]methanesulfonamide
SMILESCC(C)(C)c1[nH]ncc1CNCCCNS(C)(=O)=O
InChIInChI=1S/C12H24N4O2S/c1-12(2,3)11-10(9-14-16-11)8-13-6-5-7-15-19(4,17)18/h9,13,15H,5-8H2,1-4H3,(H,14,16)
InChIKeyBQSMGXLOTCHAJD-UHFFFAOYSA-N
XLogP0.74
TPSA86.88 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.42
LogP ≤ 50.74
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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 N-[3-[(5-tert-butyl-1H-pyrazol-4-yl)methylamino]propyl]methanesulfonamide?
The IUPAC name of N-[3-[(5-tert-butyl-1H-pyrazol-4-yl)methylamino]propyl]methanesulfonamide (CID 49462151) is N-[3-[(5-tert-butyl-1H-pyrazol-4-yl)methylamino]propyl]methanesulfonamide.
What is the SMILES notation for N-[3-[(5-tert-butyl-1H-pyrazol-4-yl)methylamino]propyl]methanesulfonamide?
The canonical SMILES for N-[3-[(5-tert-butyl-1H-pyrazol-4-yl)methylamino]propyl]methanesulfonamide is CC(C)(C)c1[nH]ncc1CNCCCNS(C)(=O)=O.
What is the InChIKey of N-[3-[(5-tert-butyl-1H-pyrazol-4-yl)methylamino]propyl]methanesulfonamide?
The InChIKey is BQSMGXLOTCHAJD-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H24N4O2S/c1-12(2,3)11-10(9-14-16-11)8-13-6-5-7-15-19(4,17)18/h9,13,15H,5-8H2,1-4H3,(H,14,16).
What are the key properties of N-[3-[(5-tert-butyl-1H-pyrazol-4-yl)methylamino]propyl]methanesulfonamide?
N-[3-[(5-tert-butyl-1H-pyrazol-4-yl)methylamino]propyl]methanesulfonamide has a molecular weight of 288.42 g/mol, XLogP of 0.74, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[(5-tert-butyl-1H-pyrazol-4-yl)methylamino]propyl]methanesulfonamide is sourced from PubChem (CID 49462151), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).