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

C14H19N3O2S — CID 43738227

IUPACN-[(3,5-dimethyl-1H-pyrazol-4-yl)methyl]-2-ethylsulfonylaniline
SMILESCCS(=O)(=O)c1ccccc1NCc1c(C)n[nH]c1C
InChIInChI=1S/C14H19N3O2S/c1-4-20(18,19)14-8-6-5-7-13(14)15-9-12-10(2)16-17-11(12)3/h5-8,15H,4,9H2,1-3H3,(H,16,17)
InChIKeyUFFDOHRITZEHBK-UHFFFAOYSA-N
MW293.39 g/mol
LogP2.43
Rot. Bonds5

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

N-[(3,5-dimethyl-1H-pyrazol-4-yl)methyl]-2-ethylsulfonylaniline (PubChem CID 43738227) has the molecular formula C14H19N3O2S and a molecular weight of 293.39 g/mol. Its IUPAC name is N-[(3,5-dimethyl-1H-pyrazol-4-yl)methyl]-2-ethylsulfonylaniline.

Molecular Properties

Compound NameN-[(3,5-dimethyl-1H-pyrazol-4-yl)methyl]-2-ethylsulfonylaniline
PubChem CID43738227
Molecular FormulaC14H19N3O2S
Molecular Weight293.39 g/mol
Exact Mass293.12
IUPAC NameN-[(3,5-dimethyl-1H-pyrazol-4-yl)methyl]-2-ethylsulfonylaniline
SMILESCCS(=O)(=O)c1ccccc1NCc1c(C)n[nH]c1C
InChIInChI=1S/C14H19N3O2S/c1-4-20(18,19)14-8-6-5-7-13(14)15-9-12-10(2)16-17-11(12)3/h5-8,15H,4,9H2,1-3H3,(H,16,17)
InChIKeyUFFDOHRITZEHBK-UHFFFAOYSA-N
XLogP2.43
TPSA74.85 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.39
LogP ≤ 52.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[(3,5-dimethyl-1H-pyrazol-4-yl)methyl]-2-ethylsulfonylaniline?
The IUPAC name of N-[(3,5-dimethyl-1H-pyrazol-4-yl)methyl]-2-ethylsulfonylaniline (CID 43738227) is N-[(3,5-dimethyl-1H-pyrazol-4-yl)methyl]-2-ethylsulfonylaniline.
What is the SMILES notation for N-[(3,5-dimethyl-1H-pyrazol-4-yl)methyl]-2-ethylsulfonylaniline?
The canonical SMILES for N-[(3,5-dimethyl-1H-pyrazol-4-yl)methyl]-2-ethylsulfonylaniline is CCS(=O)(=O)c1ccccc1NCc1c(C)n[nH]c1C.
What is the InChIKey of N-[(3,5-dimethyl-1H-pyrazol-4-yl)methyl]-2-ethylsulfonylaniline?
The InChIKey is UFFDOHRITZEHBK-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19N3O2S/c1-4-20(18,19)14-8-6-5-7-13(14)15-9-12-10(2)16-17-11(12)3/h5-8,15H,4,9H2,1-3H3,(H,16,17).
What are the key properties of N-[(3,5-dimethyl-1H-pyrazol-4-yl)methyl]-2-ethylsulfonylaniline?
N-[(3,5-dimethyl-1H-pyrazol-4-yl)methyl]-2-ethylsulfonylaniline has a molecular weight of 293.39 g/mol, XLogP of 2.43, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3,5-dimethyl-1H-pyrazol-4-yl)methyl]-2-ethylsulfonylaniline is sourced from PubChem (CID 43738227), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).