2-methylsulfonyl-6-(1-propan-2-ylpyrazol-4-yl)oxyaniline

C13H17N3O3S — CID 116800626

IUPAC2-methylsulfonyl-6-(1-propan-2-ylpyrazol-4-yl)oxyaniline
SMILESCC(C)n1cc(Oc2cccc(S(C)(=O)=O)c2N)cn1
InChIInChI=1S/C13H17N3O3S/c1-9(2)16-8-10(7-15-16)19-11-5-4-6-12(13(11)14)20(3,17)18/h4-9H,14H2,1-3H3
InChIKeyNFIRPYLHZRDYJB-UHFFFAOYSA-N
MW295.36 g/mol
LogP2.24
Rot. Bonds4

About 2-methylsulfonyl-6-(1-propan-2-ylpyrazol-4-yl)oxyaniline

2-methylsulfonyl-6-(1-propan-2-ylpyrazol-4-yl)oxyaniline (PubChem CID 116800626) has the molecular formula C13H17N3O3S and a molecular weight of 295.36 g/mol. Its IUPAC name is 2-methylsulfonyl-6-(1-propan-2-ylpyrazol-4-yl)oxyaniline.

Molecular Properties

Compound Name2-methylsulfonyl-6-(1-propan-2-ylpyrazol-4-yl)oxyaniline
PubChem CID116800626
Molecular FormulaC13H17N3O3S
Molecular Weight295.36 g/mol
Exact Mass295.10
IUPAC Name2-methylsulfonyl-6-(1-propan-2-ylpyrazol-4-yl)oxyaniline
SMILESCC(C)n1cc(Oc2cccc(S(C)(=O)=O)c2N)cn1
InChIInChI=1S/C13H17N3O3S/c1-9(2)16-8-10(7-15-16)19-11-5-4-6-12(13(11)14)20(3,17)18/h4-9H,14H2,1-3H3
InChIKeyNFIRPYLHZRDYJB-UHFFFAOYSA-N
XLogP2.24
TPSA87.21 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.36
LogP ≤ 52.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

5-methylsulfonyl-2-(1-propan-2-ylpyrazol-4-yl)oxyaniline
CID 116800505
1-[2-fluoro-6-(1-propan-2-ylpyrazol-4-yl)oxyphenyl]ethanamine
CID 116801761
6-(1-propan-2-ylpyrazol-4-yl)oxyquinolin-5-amine
CID 116800507
1-[2-(1-propan-2-ylpyrazol-4-yl)oxyphenyl]ethanol
CID 116802017
2-[2-chloro-6-(1-propan-2-ylpyrazol-4-yl)oxyphenyl]ethanamine
CID 116804277
1-[2-fluoro-6-(1-propan-2-ylpyrazol-4-yl)oxyphenyl]-N-methylethanamine
CID 116801808
4-bromo-2-(1-propan-2-ylpyrazol-4-yl)oxyaniline
CID 116800549
2,4-difluoro-6-(1-propan-2-ylpyrazol-4-yl)oxyaniline
CID 116800554
2-amino-N-methyl-4-(1-propan-2-ylpyrazol-4-yl)oxybenzenesulfonamide
CID 116800594
4,5-dimethoxy-2-(1-propan-2-ylpyrazol-4-yl)oxyaniline
CID 116800610
1-[2-(1-propan-2-ylpyrazol-4-yl)oxyphenyl]butan-2-amine
CID 116804290
4-(1-propan-2-ylpyrazol-4-yl)oxy-2,1,3-benzoxadiazol-7-amine
CID 116800519

Frequently Asked Questions

What is the IUPAC name of 2-methylsulfonyl-6-(1-propan-2-ylpyrazol-4-yl)oxyaniline?
The IUPAC name of 2-methylsulfonyl-6-(1-propan-2-ylpyrazol-4-yl)oxyaniline (CID 116800626) is 2-methylsulfonyl-6-(1-propan-2-ylpyrazol-4-yl)oxyaniline.
What is the SMILES notation for 2-methylsulfonyl-6-(1-propan-2-ylpyrazol-4-yl)oxyaniline?
The canonical SMILES for 2-methylsulfonyl-6-(1-propan-2-ylpyrazol-4-yl)oxyaniline is CC(C)n1cc(Oc2cccc(S(C)(=O)=O)c2N)cn1.
What is the InChIKey of 2-methylsulfonyl-6-(1-propan-2-ylpyrazol-4-yl)oxyaniline?
The InChIKey is NFIRPYLHZRDYJB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17N3O3S/c1-9(2)16-8-10(7-15-16)19-11-5-4-6-12(13(11)14)20(3,17)18/h4-9H,14H2,1-3H3.
What are the key properties of 2-methylsulfonyl-6-(1-propan-2-ylpyrazol-4-yl)oxyaniline?
2-methylsulfonyl-6-(1-propan-2-ylpyrazol-4-yl)oxyaniline has a molecular weight of 295.36 g/mol, XLogP of 2.24, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methylsulfonyl-6-(1-propan-2-ylpyrazol-4-yl)oxyaniline is sourced from PubChem (CID 116800626), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).