[4-[2-(1-methylpyrazol-4-yl)oxyethylsulfonyl]phenyl]methanamine

C13H17N3O3S — CID 116792499

IUPAC[4-[2-(1-methylpyrazol-4-yl)oxyethylsulfonyl]phenyl]methanamine
SMILESCn1cc(OCCS(=O)(=O)c2ccc(CN)cc2)cn1
InChIInChI=1S/C13H17N3O3S/c1-16-10-12(9-15-16)19-6-7-20(17,18)13-4-2-11(8-14)3-5-13/h2-5,9-10H,6-8,14H2,1H3
InChIKeyCYXXTFYEHRWSAS-UHFFFAOYSA-N
MW295.36 g/mol
LogP0.73
Rot. Bonds6

About [4-[2-(1-methylpyrazol-4-yl)oxyethylsulfonyl]phenyl]methanamine

[4-[2-(1-methylpyrazol-4-yl)oxyethylsulfonyl]phenyl]methanamine (PubChem CID 116792499) has the molecular formula C13H17N3O3S and a molecular weight of 295.36 g/mol. Its IUPAC name is [4-[2-(1-methylpyrazol-4-yl)oxyethylsulfonyl]phenyl]methanamine.

Molecular Properties

Compound Name[4-[2-(1-methylpyrazol-4-yl)oxyethylsulfonyl]phenyl]methanamine
PubChem CID116792499
Molecular FormulaC13H17N3O3S
Molecular Weight295.36 g/mol
Exact Mass295.10
IUPAC Name[4-[2-(1-methylpyrazol-4-yl)oxyethylsulfonyl]phenyl]methanamine
SMILESCn1cc(OCCS(=O)(=O)c2ccc(CN)cc2)cn1
InChIInChI=1S/C13H17N3O3S/c1-16-10-12(9-15-16)19-6-7-20(17,18)13-4-2-11(8-14)3-5-13/h2-5,9-10H,6-8,14H2,1H3
InChIKeyCYXXTFYEHRWSAS-UHFFFAOYSA-N
XLogP0.73
TPSA87.21 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.36
LogP ≤ 50.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

9-(1-methylpyrazol-4-yl)oxynonane-1-sulfonamide
CID 105343945
4-[2-(1-methylpyrazol-4-yl)ethylsulfonyl]aniline
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(4-propylsulfonylphenyl)methanamine
CID 57438061
4-[2-(4-methoxyphenyl)ethoxy]-1-methylpyrazole
CID 116794086
[4-[2-(3-bromophenyl)sulfonylethoxy]phenyl]methanamine
CID 64698467
1-methyl-4-(2-phenoxyethoxy)pyrazole
CID 115753034
1-methyl-4-(methylsulfonylmethoxy)pyrazole
CID 21465519
N-[4-(aminomethyl)phenyl]-N-cyclopropyl-1-methylpyrazole-4-sulfonamide
CID 62061535
4-[2-(3-ethylphenoxy)ethylsulfonyl]aniline
CID 39436109
[4-[2-(2,2-difluoroethoxy)ethylsulfonyl]phenyl]methanamine
CID 82004941
N-[5-(aminomethyl)-2-pyridinyl]-1-methylpyrazole-4-sulfonamide
CID 62353719
[4-[2-[(2S,6R)-2,6-dimethylpiperidin-1-yl]ethylsulfonyl]phenyl]methanamine
CID 104967051

Frequently Asked Questions

What is the IUPAC name of [4-[2-(1-methylpyrazol-4-yl)oxyethylsulfonyl]phenyl]methanamine?
The IUPAC name of [4-[2-(1-methylpyrazol-4-yl)oxyethylsulfonyl]phenyl]methanamine (CID 116792499) is [4-[2-(1-methylpyrazol-4-yl)oxyethylsulfonyl]phenyl]methanamine.
What is the SMILES notation for [4-[2-(1-methylpyrazol-4-yl)oxyethylsulfonyl]phenyl]methanamine?
The canonical SMILES for [4-[2-(1-methylpyrazol-4-yl)oxyethylsulfonyl]phenyl]methanamine is Cn1cc(OCCS(=O)(=O)c2ccc(CN)cc2)cn1.
What is the InChIKey of [4-[2-(1-methylpyrazol-4-yl)oxyethylsulfonyl]phenyl]methanamine?
The InChIKey is CYXXTFYEHRWSAS-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17N3O3S/c1-16-10-12(9-15-16)19-6-7-20(17,18)13-4-2-11(8-14)3-5-13/h2-5,9-10H,6-8,14H2,1H3.
What are the key properties of [4-[2-(1-methylpyrazol-4-yl)oxyethylsulfonyl]phenyl]methanamine?
[4-[2-(1-methylpyrazol-4-yl)oxyethylsulfonyl]phenyl]methanamine has a molecular weight of 295.36 g/mol, XLogP of 0.73, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[2-(1-methylpyrazol-4-yl)oxyethylsulfonyl]phenyl]methanamine is sourced from PubChem (CID 116792499), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).