2-ethylsulfonyl-N-[(1-propylpyrazol-4-yl)methyl]aniline

C15H21N3O2S — CID 103571450

IUPAC2-ethylsulfonyl-N-[(1-propylpyrazol-4-yl)methyl]aniline
SMILESCCCn1cc(CNc2ccccc2S(=O)(=O)CC)cn1
InChIInChI=1S/C15H21N3O2S/c1-3-9-18-12-13(11-17-18)10-16-14-7-5-6-8-15(14)21(19,20)4-2/h5-8,11-12,16H,3-4,9-10H2,1-2H3
InChIKeyMCZRIIUAQJGAEH-UHFFFAOYSA-N
MW307.42 g/mol
LogP2.70
Rot. Bonds7

About 2-ethylsulfonyl-N-[(1-propylpyrazol-4-yl)methyl]aniline

2-ethylsulfonyl-N-[(1-propylpyrazol-4-yl)methyl]aniline (PubChem CID 103571450) has the molecular formula C15H21N3O2S and a molecular weight of 307.42 g/mol. Its IUPAC name is 2-ethylsulfonyl-N-[(1-propylpyrazol-4-yl)methyl]aniline.

Molecular Properties

Compound Name2-ethylsulfonyl-N-[(1-propylpyrazol-4-yl)methyl]aniline
PubChem CID103571450
Molecular FormulaC15H21N3O2S
Molecular Weight307.42 g/mol
Exact Mass307.14
IUPAC Name2-ethylsulfonyl-N-[(1-propylpyrazol-4-yl)methyl]aniline
SMILESCCCn1cc(CNc2ccccc2S(=O)(=O)CC)cn1
InChIInChI=1S/C15H21N3O2S/c1-3-9-18-12-13(11-17-18)10-16-14-7-5-6-8-15(14)21(19,20)4-2/h5-8,11-12,16H,3-4,9-10H2,1-2H3
InChIKeyMCZRIIUAQJGAEH-UHFFFAOYSA-N
XLogP2.70
TPSA63.99 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.42
LogP ≤ 52.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-ethylsulfonyl-N-[(1-methylpyrazol-4-yl)methyl]aniline
CID 43738150
2-[[1-(2-hydroxyethyl)pyrazol-4-yl]methylamino]-N-methylbenzenesulfonamide
CID 64830564
N-methyl-2-[2-[(1-propylpyrazol-4-yl)methylamino]phenyl]acetamide
CID 103818567
N-[(1-propylpyrazol-4-yl)methyl]-2-(tetrazol-1-yl)aniline
CID 103825560
2,3,4-trifluoro-N-[(1-propylpyrazol-4-yl)methyl]aniline
CID 103571325
1-phenyl-N-[(1-propylpyrazol-4-yl)methyl]methanamine;hydrochloride
CID 126966319
2-fluoro-6-[(1-propylpyrazol-4-yl)methylamino]benzonitrile
CID 103571361
1-propyl-4-[[3-(sulfamoylamino)anilino]methyl]pyrazole
CID 103571457
1-propyl-N-[(1-propylpyrazol-4-yl)methyl]pyrazol-4-amine;hydrochloride
CID 126965152
3-bromo-2-(methoxymethyl)-N-[(1-propylpyrazol-4-yl)methyl]aniline
CID 103818966
4-chloro-2-fluoro-N-[(1-propylpyrazol-4-yl)methyl]aniline
CID 103571404
methyl 4-fluoro-2-[(1-propylpyrazol-4-yl)methylamino]benzoate
CID 103571443

Frequently Asked Questions

What is the IUPAC name of 2-ethylsulfonyl-N-[(1-propylpyrazol-4-yl)methyl]aniline?
The IUPAC name of 2-ethylsulfonyl-N-[(1-propylpyrazol-4-yl)methyl]aniline (CID 103571450) is 2-ethylsulfonyl-N-[(1-propylpyrazol-4-yl)methyl]aniline.
What is the SMILES notation for 2-ethylsulfonyl-N-[(1-propylpyrazol-4-yl)methyl]aniline?
The canonical SMILES for 2-ethylsulfonyl-N-[(1-propylpyrazol-4-yl)methyl]aniline is CCCn1cc(CNc2ccccc2S(=O)(=O)CC)cn1.
What is the InChIKey of 2-ethylsulfonyl-N-[(1-propylpyrazol-4-yl)methyl]aniline?
The InChIKey is MCZRIIUAQJGAEH-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21N3O2S/c1-3-9-18-12-13(11-17-18)10-16-14-7-5-6-8-15(14)21(19,20)4-2/h5-8,11-12,16H,3-4,9-10H2,1-2H3.
What are the key properties of 2-ethylsulfonyl-N-[(1-propylpyrazol-4-yl)methyl]aniline?
2-ethylsulfonyl-N-[(1-propylpyrazol-4-yl)methyl]aniline has a molecular weight of 307.42 g/mol, XLogP of 2.70, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethylsulfonyl-N-[(1-propylpyrazol-4-yl)methyl]aniline is sourced from PubChem (CID 103571450), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).