N-[2-[(1-pentan-3-ylpyrazol-3-yl)methylamino]ethyl]methanesulfonamide

C12H24N4O2S — CID 64801421

IUPACN-[2-[(1-pentan-3-ylpyrazol-3-yl)methylamino]ethyl]methanesulfonamide
SMILESCCC(CC)n1ccc(CNCCNS(C)(=O)=O)n1
InChIInChI=1S/C12H24N4O2S/c1-4-12(5-2)16-9-6-11(15-16)10-13-7-8-14-19(3,17)18/h6,9,12-14H,4-5,7-8,10H2,1-3H3
InChIKeyXGCPIMVENQADBB-UHFFFAOYSA-N
MW288.42 g/mol
LogP0.88
Rot. Bonds9

About N-[2-[(1-pentan-3-ylpyrazol-3-yl)methylamino]ethyl]methanesulfonamide

N-[2-[(1-pentan-3-ylpyrazol-3-yl)methylamino]ethyl]methanesulfonamide (PubChem CID 64801421) has the molecular formula C12H24N4O2S and a molecular weight of 288.42 g/mol. Its IUPAC name is N-[2-[(1-pentan-3-ylpyrazol-3-yl)methylamino]ethyl]methanesulfonamide.

Molecular Properties

Compound NameN-[2-[(1-pentan-3-ylpyrazol-3-yl)methylamino]ethyl]methanesulfonamide
PubChem CID64801421
Molecular FormulaC12H24N4O2S
Molecular Weight288.42 g/mol
Exact Mass288.16
IUPAC NameN-[2-[(1-pentan-3-ylpyrazol-3-yl)methylamino]ethyl]methanesulfonamide
SMILESCCC(CC)n1ccc(CNCCNS(C)(=O)=O)n1
InChIInChI=1S/C12H24N4O2S/c1-4-12(5-2)16-9-6-11(15-16)10-13-7-8-14-19(3,17)18/h6,9,12-14H,4-5,7-8,10H2,1-3H3
InChIKeyXGCPIMVENQADBB-UHFFFAOYSA-N
XLogP0.88
TPSA76.02 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.42
LogP ≤ 50.88
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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Related Compounds

5-[(1-pentan-3-ylpyrazol-3-yl)methylamino]pentanamide
CID 106236870
N-[(1-pentan-3-ylpyrazol-3-yl)methyl]-2-pyrrolidin-1-ylethanamine
CID 64800508
3-[2-[(1-pentan-3-ylpyrazol-3-yl)methylamino]ethylsulfanyl]propan-1-ol
CID 106310130
2-(4-fluorophenyl)-N-[(1-pentan-3-ylpyrazol-3-yl)methyl]ethanamine
CID 64800428
1-[(1-pentan-3-ylpyrazol-3-yl)methylamino]propan-2-ol
CID 64801613
2-(4-methylpyrazol-1-yl)-N-[(1-pentan-3-ylpyrazol-3-yl)methyl]ethanamine
CID 103825944
3-methyl-N-[(1-pentan-3-ylpyrazol-3-yl)methyl]pentan-2-amine
CID 64801245
N-[(5-ethylthiophen-2-yl)methyl]-1-(1-pentan-3-ylpyrazol-3-yl)methanamine
CID 106010807
N-(2-methoxyethoxy)-1-(1-pentan-3-ylpyrazol-3-yl)methanamine
CID 82722023
N-[(1-pentan-3-ylpyrazol-3-yl)methyl]hexan-3-amine
CID 64799152
N-[2-[(5-methyl-2-pyridinyl)methylamino]ethyl]methanesulfonamide
CID 80709456
N-[2-(pyrimidin-4-ylmethylamino)ethyl]methanesulfonamide
CID 62760578

Frequently Asked Questions

What is the IUPAC name of N-[2-[(1-pentan-3-ylpyrazol-3-yl)methylamino]ethyl]methanesulfonamide?
The IUPAC name of N-[2-[(1-pentan-3-ylpyrazol-3-yl)methylamino]ethyl]methanesulfonamide (CID 64801421) is N-[2-[(1-pentan-3-ylpyrazol-3-yl)methylamino]ethyl]methanesulfonamide.
What is the SMILES notation for N-[2-[(1-pentan-3-ylpyrazol-3-yl)methylamino]ethyl]methanesulfonamide?
The canonical SMILES for N-[2-[(1-pentan-3-ylpyrazol-3-yl)methylamino]ethyl]methanesulfonamide is CCC(CC)n1ccc(CNCCNS(C)(=O)=O)n1.
What is the InChIKey of N-[2-[(1-pentan-3-ylpyrazol-3-yl)methylamino]ethyl]methanesulfonamide?
The InChIKey is XGCPIMVENQADBB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H24N4O2S/c1-4-12(5-2)16-9-6-11(15-16)10-13-7-8-14-19(3,17)18/h6,9,12-14H,4-5,7-8,10H2,1-3H3.
What are the key properties of N-[2-[(1-pentan-3-ylpyrazol-3-yl)methylamino]ethyl]methanesulfonamide?
N-[2-[(1-pentan-3-ylpyrazol-3-yl)methylamino]ethyl]methanesulfonamide has a molecular weight of 288.42 g/mol, XLogP of 0.88, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[(1-pentan-3-ylpyrazol-3-yl)methylamino]ethyl]methanesulfonamide is sourced from PubChem (CID 64801421), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).