N-[(1-ethenylpyrazol-4-yl)methyl]-2-methylsulfonylaniline

C13H15N3O2S — CID 106936174

IUPACN-[(1-ethenylpyrazol-4-yl)methyl]-2-methylsulfonylaniline
SMILESC=Cn1cc(CNc2ccccc2S(C)(=O)=O)cn1
InChIInChI=1S/C13H15N3O2S/c1-3-16-10-11(9-15-16)8-14-12-6-4-5-7-13(12)19(2,17)18/h3-7,9-10,14H,1,8H2,2H3
InChIKeyJKQQFQKOCMCZKG-UHFFFAOYSA-N
MW277.35 g/mol
LogP2.00
Rot. Bonds5

About N-[(1-ethenylpyrazol-4-yl)methyl]-2-methylsulfonylaniline

N-[(1-ethenylpyrazol-4-yl)methyl]-2-methylsulfonylaniline (PubChem CID 106936174) has the molecular formula C13H15N3O2S and a molecular weight of 277.35 g/mol. Its IUPAC name is N-[(1-ethenylpyrazol-4-yl)methyl]-2-methylsulfonylaniline.

Molecular Properties

Compound NameN-[(1-ethenylpyrazol-4-yl)methyl]-2-methylsulfonylaniline
PubChem CID106936174
Molecular FormulaC13H15N3O2S
Molecular Weight277.35 g/mol
Exact Mass277.09
IUPAC NameN-[(1-ethenylpyrazol-4-yl)methyl]-2-methylsulfonylaniline
SMILESC=Cn1cc(CNc2ccccc2S(C)(=O)=O)cn1
InChIInChI=1S/C13H15N3O2S/c1-3-16-10-11(9-15-16)8-14-12-6-4-5-7-13(12)19(2,17)18/h3-7,9-10,14H,1,8H2,2H3
InChIKeyJKQQFQKOCMCZKG-UHFFFAOYSA-N
XLogP2.00
TPSA63.99 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.35
LogP ≤ 52.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

3-[(1-ethenylpyrazol-4-yl)methylamino]-2-methylbenzenesulfonamide
CID 106936560
2-bromo-N-[(1-ethenylpyrazol-4-yl)methyl]aniline
CID 106935327
N-[(1-ethenylpyrazol-4-yl)methyl]naphthalen-1-amine
CID 106935180
N-[(1-ethenylpyrazol-4-yl)methyl]-2-ethoxyaniline
CID 106935198
N-[(1-ethenylpyrazol-4-yl)methyl]-2-(2-methylpropoxy)aniline
CID 106936522
N-[(1-ethenylpyrazol-4-yl)methyl]-1-phenylmethanamine
CID 106935175
4-[(1-ethenylpyrazol-4-yl)methylamino]benzenesulfonamide
CID 106935292
2-ethylsulfonyl-N-[(1-methylpyrazol-4-yl)methyl]aniline
CID 43738150
2-chloro-N-[(1-ethenylpyrazol-4-yl)methyl]-5-methylaniline
CID 107094615
2,4,5-trichloro-N-[(1-ethenylpyrazol-4-yl)methyl]aniline
CID 106935218
N-[(6-methyl-3-pyridinyl)methyl]-2-methylsulfonylaniline
CID 55142270
N-[(1-ethenylpyrazol-4-yl)methyl]-2-methyl-2-phenylpropan-1-amine
CID 106936572

Frequently Asked Questions

What is the IUPAC name of N-[(1-ethenylpyrazol-4-yl)methyl]-2-methylsulfonylaniline?
The IUPAC name of N-[(1-ethenylpyrazol-4-yl)methyl]-2-methylsulfonylaniline (CID 106936174) is N-[(1-ethenylpyrazol-4-yl)methyl]-2-methylsulfonylaniline.
What is the SMILES notation for N-[(1-ethenylpyrazol-4-yl)methyl]-2-methylsulfonylaniline?
The canonical SMILES for N-[(1-ethenylpyrazol-4-yl)methyl]-2-methylsulfonylaniline is C=Cn1cc(CNc2ccccc2S(C)(=O)=O)cn1.
What is the InChIKey of N-[(1-ethenylpyrazol-4-yl)methyl]-2-methylsulfonylaniline?
The InChIKey is JKQQFQKOCMCZKG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15N3O2S/c1-3-16-10-11(9-15-16)8-14-12-6-4-5-7-13(12)19(2,17)18/h3-7,9-10,14H,1,8H2,2H3.
What are the key properties of N-[(1-ethenylpyrazol-4-yl)methyl]-2-methylsulfonylaniline?
N-[(1-ethenylpyrazol-4-yl)methyl]-2-methylsulfonylaniline has a molecular weight of 277.35 g/mol, XLogP of 2.00, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1-ethenylpyrazol-4-yl)methyl]-2-methylsulfonylaniline is sourced from PubChem (CID 106936174), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).