2-[1-(3-ethylsulfonylpropyl)-3,5-dimethylpyrazol-4-yl]-N-methylethanamine

C13H25N3O2S — CID 65097356

IUPAC2-[1-(3-ethylsulfonylpropyl)-3,5-dimethylpyrazol-4-yl]-N-methylethanamine
SMILESCCS(=O)(=O)CCCn1nc(C)c(CCNC)c1C
InChIInChI=1S/C13H25N3O2S/c1-5-19(17,18)10-6-9-16-12(3)13(7-8-14-4)11(2)15-16/h14H,5-10H2,1-4H3
InChIKeyVFPGNAQMQAURDJ-UHFFFAOYSA-N
MW287.43 g/mol
LogP1.09
Rot. Bonds8

About 2-[1-(3-ethylsulfonylpropyl)-3,5-dimethylpyrazol-4-yl]-N-methylethanamine

2-[1-(3-ethylsulfonylpropyl)-3,5-dimethylpyrazol-4-yl]-N-methylethanamine (PubChem CID 65097356) has the molecular formula C13H25N3O2S and a molecular weight of 287.43 g/mol. Its IUPAC name is 2-[1-(3-ethylsulfonylpropyl)-3,5-dimethylpyrazol-4-yl]-N-methylethanamine.

Molecular Properties

Compound Name2-[1-(3-ethylsulfonylpropyl)-3,5-dimethylpyrazol-4-yl]-N-methylethanamine
PubChem CID65097356
Molecular FormulaC13H25N3O2S
Molecular Weight287.43 g/mol
Exact Mass287.17
IUPAC Name2-[1-(3-ethylsulfonylpropyl)-3,5-dimethylpyrazol-4-yl]-N-methylethanamine
SMILESCCS(=O)(=O)CCCn1nc(C)c(CCNC)c1C
InChIInChI=1S/C13H25N3O2S/c1-5-19(17,18)10-6-9-16-12(3)13(7-8-14-4)11(2)15-16/h14H,5-10H2,1-4H3
InChIKeyVFPGNAQMQAURDJ-UHFFFAOYSA-N
XLogP1.09
TPSA63.99 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.43
LogP ≤ 51.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

1-[1-(3-ethylsulfonylpropyl)-3,5-dimethylpyrazol-4-yl]-N-methylmethanamine
CID 65097691
N-[2-[1-(2-ethylsulfonylethyl)-3,5-dimethylpyrazol-4-yl]ethyl]propan-1-amine
CID 79225448
2-[1-(3-ethoxypropyl)-3,5-dimethylpyrazol-4-yl]-N-methylethanamine
CID 65178167
2-[1-(2-ethylsulfonylethyl)-3,5-dimethylpyrazol-4-yl]acetic acid
CID 61294812
N-[2-[3,5-dimethyl-1-(4-methylpentyl)pyrazol-4-yl]ethyl]-2-methylpropan-1-amine
CID 83168483
2-[1-(2-bicyclo[2.2.1]heptanylmethyl)-3,5-dimethylpyrazol-4-yl]-N-methylethanamine
CID 79550435
2-(4-ethyl-3,5-dimethylpyrazol-1-yl)-N-(2-methylsulfonylethyl)ethanamine
CID 55088669
N-[[3,5-dimethyl-1-(3-methylsulfonylpropyl)pyrazol-4-yl]methyl]cyclopropanamine
CID 55162738
N-[2-[1-(3-ethoxypropyl)-3,5-dimethylpyrazol-4-yl]ethyl]propan-2-amine
CID 65178222
2-(1-hexyl-3,5-dimethylpyrazol-4-yl)ethanamine
CID 62729687
3-(3,5-dimethyl-1-propylpyrazol-4-yl)-N-propan-2-ylpropan-1-amine
CID 79225845
N-ethyl-2-[1-[3-(2-methoxyethoxy)propyl]-3,5-dimethylpyrazol-4-yl]ethanamine
CID 103413495

Frequently Asked Questions

What is the IUPAC name of 2-[1-(3-ethylsulfonylpropyl)-3,5-dimethylpyrazol-4-yl]-N-methylethanamine?
The IUPAC name of 2-[1-(3-ethylsulfonylpropyl)-3,5-dimethylpyrazol-4-yl]-N-methylethanamine (CID 65097356) is 2-[1-(3-ethylsulfonylpropyl)-3,5-dimethylpyrazol-4-yl]-N-methylethanamine.
What is the SMILES notation for 2-[1-(3-ethylsulfonylpropyl)-3,5-dimethylpyrazol-4-yl]-N-methylethanamine?
The canonical SMILES for 2-[1-(3-ethylsulfonylpropyl)-3,5-dimethylpyrazol-4-yl]-N-methylethanamine is CCS(=O)(=O)CCCn1nc(C)c(CCNC)c1C.
What is the InChIKey of 2-[1-(3-ethylsulfonylpropyl)-3,5-dimethylpyrazol-4-yl]-N-methylethanamine?
The InChIKey is VFPGNAQMQAURDJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H25N3O2S/c1-5-19(17,18)10-6-9-16-12(3)13(7-8-14-4)11(2)15-16/h14H,5-10H2,1-4H3.
What are the key properties of 2-[1-(3-ethylsulfonylpropyl)-3,5-dimethylpyrazol-4-yl]-N-methylethanamine?
2-[1-(3-ethylsulfonylpropyl)-3,5-dimethylpyrazol-4-yl]-N-methylethanamine has a molecular weight of 287.43 g/mol, XLogP of 1.09, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(3-ethylsulfonylpropyl)-3,5-dimethylpyrazol-4-yl]-N-methylethanamine is sourced from PubChem (CID 65097356), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).