N-[3-[[5-(dimethylamino)-1,3-dimethylpyrazol-4-yl]methylamino]propyl]-N-methylethanesulfonamide

C14H29N5O2S — CID 51105083

IUPACN-[3-[[5-(dimethylamino)-1,3-dimethylpyrazol-4-yl]methylamino]propyl]-N-methylethanesulfonamide
SMILESCCS(=O)(=O)N(C)CCCNCc1c(C)nn(C)c1N(C)C
InChIInChI=1S/C14H29N5O2S/c1-7-22(20,21)18(5)10-8-9-15-11-13-12(2)16-19(6)14(13)17(3)4/h15H,7-11H2,1-6H3
InChIKeyVMZMDTBFXVDYEB-UHFFFAOYSA-N
MW331.49 g/mol
LogP0.56
Rot. Bonds9

About N-[3-[[5-(dimethylamino)-1,3-dimethylpyrazol-4-yl]methylamino]propyl]-N-methylethanesulfonamide

N-[3-[[5-(dimethylamino)-1,3-dimethylpyrazol-4-yl]methylamino]propyl]-N-methylethanesulfonamide (PubChem CID 51105083) has the molecular formula C14H29N5O2S and a molecular weight of 331.49 g/mol. Its IUPAC name is N-[3-[[5-(dimethylamino)-1,3-dimethylpyrazol-4-yl]methylamino]propyl]-N-methylethanesulfonamide.

Molecular Properties

Compound NameN-[3-[[5-(dimethylamino)-1,3-dimethylpyrazol-4-yl]methylamino]propyl]-N-methylethanesulfonamide
PubChem CID51105083
Molecular FormulaC14H29N5O2S
Molecular Weight331.49 g/mol
Exact Mass331.20
IUPAC NameN-[3-[[5-(dimethylamino)-1,3-dimethylpyrazol-4-yl]methylamino]propyl]-N-methylethanesulfonamide
SMILESCCS(=O)(=O)N(C)CCCNCc1c(C)nn(C)c1N(C)C
InChIInChI=1S/C14H29N5O2S/c1-7-22(20,21)18(5)10-8-9-15-11-13-12(2)16-19(6)14(13)17(3)4/h15H,7-11H2,1-6H3
InChIKeyVMZMDTBFXVDYEB-UHFFFAOYSA-N
XLogP0.56
TPSA70.47 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.49
LogP ≤ 50.56
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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Frequently Asked Questions

What is the IUPAC name of N-[3-[[5-(dimethylamino)-1,3-dimethylpyrazol-4-yl]methylamino]propyl]-N-methylethanesulfonamide?
The IUPAC name of N-[3-[[5-(dimethylamino)-1,3-dimethylpyrazol-4-yl]methylamino]propyl]-N-methylethanesulfonamide (CID 51105083) is N-[3-[[5-(dimethylamino)-1,3-dimethylpyrazol-4-yl]methylamino]propyl]-N-methylethanesulfonamide.
What is the SMILES notation for N-[3-[[5-(dimethylamino)-1,3-dimethylpyrazol-4-yl]methylamino]propyl]-N-methylethanesulfonamide?
The canonical SMILES for N-[3-[[5-(dimethylamino)-1,3-dimethylpyrazol-4-yl]methylamino]propyl]-N-methylethanesulfonamide is CCS(=O)(=O)N(C)CCCNCc1c(C)nn(C)c1N(C)C.
What is the InChIKey of N-[3-[[5-(dimethylamino)-1,3-dimethylpyrazol-4-yl]methylamino]propyl]-N-methylethanesulfonamide?
The InChIKey is VMZMDTBFXVDYEB-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H29N5O2S/c1-7-22(20,21)18(5)10-8-9-15-11-13-12(2)16-19(6)14(13)17(3)4/h15H,7-11H2,1-6H3.
What are the key properties of N-[3-[[5-(dimethylamino)-1,3-dimethylpyrazol-4-yl]methylamino]propyl]-N-methylethanesulfonamide?
N-[3-[[5-(dimethylamino)-1,3-dimethylpyrazol-4-yl]methylamino]propyl]-N-methylethanesulfonamide has a molecular weight of 331.49 g/mol, XLogP of 0.56, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[[5-(dimethylamino)-1,3-dimethylpyrazol-4-yl]methylamino]propyl]-N-methylethanesulfonamide is sourced from PubChem (CID 51105083), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).