N-[[3,5-dimethyl-1-(2-propylsulfonylethyl)pyrazol-4-yl]methyl]-2-methoxyethanamine

C14H27N3O3S — CID 106717707

IUPACN-[[3,5-dimethyl-1-(2-propylsulfonylethyl)pyrazol-4-yl]methyl]-2-methoxyethanamine
SMILESCCCS(=O)(=O)CCn1nc(C)c(CNCCOC)c1C
InChIInChI=1S/C14H27N3O3S/c1-5-9-21(18,19)10-7-17-13(3)14(12(2)16-17)11-15-6-8-20-4/h15H,5-11H2,1-4H3
InChIKeyBZZSVBNBBFWRJT-UHFFFAOYSA-N
MW317.46 g/mol
LogP1.06
Rot. Bonds10

About N-[[3,5-dimethyl-1-(2-propylsulfonylethyl)pyrazol-4-yl]methyl]-2-methoxyethanamine

N-[[3,5-dimethyl-1-(2-propylsulfonylethyl)pyrazol-4-yl]methyl]-2-methoxyethanamine (PubChem CID 106717707) has the molecular formula C14H27N3O3S and a molecular weight of 317.46 g/mol. Its IUPAC name is N-[[3,5-dimethyl-1-(2-propylsulfonylethyl)pyrazol-4-yl]methyl]-2-methoxyethanamine.

Molecular Properties

Compound NameN-[[3,5-dimethyl-1-(2-propylsulfonylethyl)pyrazol-4-yl]methyl]-2-methoxyethanamine
PubChem CID106717707
Molecular FormulaC14H27N3O3S
Molecular Weight317.46 g/mol
Exact Mass317.18
IUPAC NameN-[[3,5-dimethyl-1-(2-propylsulfonylethyl)pyrazol-4-yl]methyl]-2-methoxyethanamine
SMILESCCCS(=O)(=O)CCn1nc(C)c(CNCCOC)c1C
InChIInChI=1S/C14H27N3O3S/c1-5-9-21(18,19)10-7-17-13(3)14(12(2)16-17)11-15-6-8-20-4/h15H,5-11H2,1-4H3
InChIKeyBZZSVBNBBFWRJT-UHFFFAOYSA-N
XLogP1.06
TPSA73.22 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.46
LogP ≤ 51.06
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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Related Compounds

N-[(1-hexyl-3,5-dimethylpyrazol-4-yl)methyl]-2-methoxyethanamine
CID 62732261
3-[4-[(2-methoxyethylamino)methyl]-3,5-dimethylpyrazol-1-yl]-N,N-dimethylpropan-1-amine
CID 114526188
4-[4-[(2-methoxyethylamino)methyl]-3,5-dimethylpyrazol-1-yl]-N-methylbutanamide
CID 66400695
N-ethyl-2-[4-[(2-methoxyethylamino)methyl]-3,5-dimethylpyrazol-1-yl]acetamide
CID 66401288
2-methoxy-N-[[1-(2-propylsulfonylethyl)-1,2,4-triazol-3-yl]methyl]ethanamine
CID 106732128
N-[2-[1-(2-ethylsulfonylethyl)-3,5-dimethylpyrazol-4-yl]ethyl]propan-1-amine
CID 79225448
2-[3,5-dimethyl-1-(2-propylsulfonylethyl)pyrazol-4-yl]acetic acid
CID 106726393
1-[3,5-dimethyl-1-(2-propylsulfonylethyl)pyrazol-4-yl]butan-2-amine
CID 106720925
N-[[1-(3-imidazol-1-ylpropyl)-3,5-dimethylpyrazol-4-yl]methyl]-2-methoxyethanamine
CID 66402467
N-cyclopropyl-2-[4-[(2-methoxyethylamino)methyl]-3,5-dimethylpyrazol-1-yl]acetamide
CID 66401290
N-[[1-(2-butoxyethyl)-3,5-dimethylpyrazol-4-yl]methyl]propan-1-amine
CID 61483888
propan-2-yl 2-[4-[(2-methoxyethylamino)methyl]-3,5-dimethylpyrazol-1-yl]acetate
CID 66401684

Frequently Asked Questions

What is the IUPAC name of N-[[3,5-dimethyl-1-(2-propylsulfonylethyl)pyrazol-4-yl]methyl]-2-methoxyethanamine?
The IUPAC name of N-[[3,5-dimethyl-1-(2-propylsulfonylethyl)pyrazol-4-yl]methyl]-2-methoxyethanamine (CID 106717707) is N-[[3,5-dimethyl-1-(2-propylsulfonylethyl)pyrazol-4-yl]methyl]-2-methoxyethanamine.
What is the SMILES notation for N-[[3,5-dimethyl-1-(2-propylsulfonylethyl)pyrazol-4-yl]methyl]-2-methoxyethanamine?
The canonical SMILES for N-[[3,5-dimethyl-1-(2-propylsulfonylethyl)pyrazol-4-yl]methyl]-2-methoxyethanamine is CCCS(=O)(=O)CCn1nc(C)c(CNCCOC)c1C.
What is the InChIKey of N-[[3,5-dimethyl-1-(2-propylsulfonylethyl)pyrazol-4-yl]methyl]-2-methoxyethanamine?
The InChIKey is BZZSVBNBBFWRJT-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H27N3O3S/c1-5-9-21(18,19)10-7-17-13(3)14(12(2)16-17)11-15-6-8-20-4/h15H,5-11H2,1-4H3.
What are the key properties of N-[[3,5-dimethyl-1-(2-propylsulfonylethyl)pyrazol-4-yl]methyl]-2-methoxyethanamine?
N-[[3,5-dimethyl-1-(2-propylsulfonylethyl)pyrazol-4-yl]methyl]-2-methoxyethanamine has a molecular weight of 317.46 g/mol, XLogP of 1.06, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[3,5-dimethyl-1-(2-propylsulfonylethyl)pyrazol-4-yl]methyl]-2-methoxyethanamine is sourced from PubChem (CID 106717707), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).