N-[2-[1-(2-ethylsulfonylethyl)-3,5-dimethylpyrazol-4-yl]ethyl]propan-1-amine

C14H27N3O2S — CID 79225448

IUPACN-[2-[1-(2-ethylsulfonylethyl)-3,5-dimethylpyrazol-4-yl]ethyl]propan-1-amine
SMILESCCCNCCc1c(C)nn(CCS(=O)(=O)CC)c1C
InChIInChI=1S/C14H27N3O2S/c1-5-8-15-9-7-14-12(3)16-17(13(14)4)10-11-20(18,19)6-2/h15H,5-11H2,1-4H3
InChIKeyWXXOPVJWTKYFKG-UHFFFAOYSA-N
MW301.46 g/mol
LogP1.48
Rot. Bonds9

About N-[2-[1-(2-ethylsulfonylethyl)-3,5-dimethylpyrazol-4-yl]ethyl]propan-1-amine

N-[2-[1-(2-ethylsulfonylethyl)-3,5-dimethylpyrazol-4-yl]ethyl]propan-1-amine (PubChem CID 79225448) has the molecular formula C14H27N3O2S and a molecular weight of 301.46 g/mol. Its IUPAC name is N-[2-[1-(2-ethylsulfonylethyl)-3,5-dimethylpyrazol-4-yl]ethyl]propan-1-amine.

Molecular Properties

Compound NameN-[2-[1-(2-ethylsulfonylethyl)-3,5-dimethylpyrazol-4-yl]ethyl]propan-1-amine
PubChem CID79225448
Molecular FormulaC14H27N3O2S
Molecular Weight301.46 g/mol
Exact Mass301.18
IUPAC NameN-[2-[1-(2-ethylsulfonylethyl)-3,5-dimethylpyrazol-4-yl]ethyl]propan-1-amine
SMILESCCCNCCc1c(C)nn(CCS(=O)(=O)CC)c1C
InChIInChI=1S/C14H27N3O2S/c1-5-8-15-9-7-14-12(3)16-17(13(14)4)10-11-20(18,19)6-2/h15H,5-11H2,1-4H3
InChIKeyWXXOPVJWTKYFKG-UHFFFAOYSA-N
XLogP1.48
TPSA63.99 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.46
LogP ≤ 51.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-[1-(3-ethylsulfonylpropyl)-3,5-dimethylpyrazol-4-yl]-N-methylethanamine
CID 65097356
N-[2-(3,5-dimethyl-1-pent-3-ynylpyrazol-4-yl)ethyl]propan-1-amine
CID 104811614
N-[2-[3,5-dimethyl-1-[2-(2-methylpyrazol-3-yl)ethyl]pyrazol-4-yl]ethyl]propan-1-amine
CID 103015723
2-[1-(2-ethylsulfonylethyl)-3,5-dimethylpyrazol-4-yl]acetic acid
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N-[[3,5-dimethyl-1-(2-propylsulfonylethyl)pyrazol-4-yl]methyl]-2-methoxyethanamine
CID 106717707
2-(4-ethyl-3,5-dimethylpyrazol-1-yl)-N-(2-methylsulfonylethyl)ethanamine
CID 55088669
N-[2-[3,5-dimethyl-1-[(5-methyloxolan-2-yl)methyl]pyrazol-4-yl]ethyl]propan-1-amine
CID 103140561
2-[3,5-dimethyl-1-(2-propylsulfonylethyl)pyrazol-4-yl]acetic acid
CID 106726393
1-[1-(3-ethylsulfonylpropyl)-3,5-dimethylpyrazol-4-yl]-N-methylmethanamine
CID 65097691
1-[3,5-dimethyl-1-(2-propylsulfonylethyl)pyrazol-4-yl]butan-2-amine
CID 106720925
N-[2-[1-[(5-bromo-2-pyridinyl)methyl]-3,5-dimethylpyrazol-4-yl]ethyl]propan-1-amine
CID 104811615
1-(2-ethylsulfonylethyl)-3,5-dimethylpyrazole-4-carboxylic acid
CID 43807968

Frequently Asked Questions

What is the IUPAC name of N-[2-[1-(2-ethylsulfonylethyl)-3,5-dimethylpyrazol-4-yl]ethyl]propan-1-amine?
The IUPAC name of N-[2-[1-(2-ethylsulfonylethyl)-3,5-dimethylpyrazol-4-yl]ethyl]propan-1-amine (CID 79225448) is N-[2-[1-(2-ethylsulfonylethyl)-3,5-dimethylpyrazol-4-yl]ethyl]propan-1-amine.
What is the SMILES notation for N-[2-[1-(2-ethylsulfonylethyl)-3,5-dimethylpyrazol-4-yl]ethyl]propan-1-amine?
The canonical SMILES for N-[2-[1-(2-ethylsulfonylethyl)-3,5-dimethylpyrazol-4-yl]ethyl]propan-1-amine is CCCNCCc1c(C)nn(CCS(=O)(=O)CC)c1C.
What is the InChIKey of N-[2-[1-(2-ethylsulfonylethyl)-3,5-dimethylpyrazol-4-yl]ethyl]propan-1-amine?
The InChIKey is WXXOPVJWTKYFKG-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H27N3O2S/c1-5-8-15-9-7-14-12(3)16-17(13(14)4)10-11-20(18,19)6-2/h15H,5-11H2,1-4H3.
What are the key properties of N-[2-[1-(2-ethylsulfonylethyl)-3,5-dimethylpyrazol-4-yl]ethyl]propan-1-amine?
N-[2-[1-(2-ethylsulfonylethyl)-3,5-dimethylpyrazol-4-yl]ethyl]propan-1-amine has a molecular weight of 301.46 g/mol, XLogP of 1.48, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[1-(2-ethylsulfonylethyl)-3,5-dimethylpyrazol-4-yl]ethyl]propan-1-amine is sourced from PubChem (CID 79225448), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).