2-[(1-methylpyrazol-3-yl)amino]-1-(4-methylsulfonylphenyl)ethanol

C13H17N3O3S — CID 79779592

IUPAC2-[(1-methylpyrazol-3-yl)amino]-1-(4-methylsulfonylphenyl)ethanol
SMILESCn1ccc(NCC(O)c2ccc(S(C)(=O)=O)cc2)n1
InChIInChI=1S/C13H17N3O3S/c1-16-8-7-13(15-16)14-9-12(17)10-3-5-11(6-4-10)20(2,18)19/h3-8,12,17H,9H2,1-2H3,(H,14,15)
InChIKeyCUHLEECGOFRZMP-UHFFFAOYSA-N
MW295.36 g/mol
LogP0.97
Rot. Bonds5

About 2-[(1-methylpyrazol-3-yl)amino]-1-(4-methylsulfonylphenyl)ethanol

2-[(1-methylpyrazol-3-yl)amino]-1-(4-methylsulfonylphenyl)ethanol (PubChem CID 79779592) has the molecular formula C13H17N3O3S and a molecular weight of 295.36 g/mol. Its IUPAC name is 2-[(1-methylpyrazol-3-yl)amino]-1-(4-methylsulfonylphenyl)ethanol.

Molecular Properties

Compound Name2-[(1-methylpyrazol-3-yl)amino]-1-(4-methylsulfonylphenyl)ethanol
PubChem CID79779592
Molecular FormulaC13H17N3O3S
Molecular Weight295.36 g/mol
Exact Mass295.10
IUPAC Name2-[(1-methylpyrazol-3-yl)amino]-1-(4-methylsulfonylphenyl)ethanol
SMILESCn1ccc(NCC(O)c2ccc(S(C)(=O)=O)cc2)n1
InChIInChI=1S/C13H17N3O3S/c1-16-8-7-13(15-16)14-9-12(17)10-3-5-11(6-4-10)20(2,18)19/h3-8,12,17H,9H2,1-2H3,(H,14,15)
InChIKeyCUHLEECGOFRZMP-UHFFFAOYSA-N
XLogP0.97
TPSA84.22 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.36
LogP ≤ 50.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[(1-methylpyrazol-3-yl)amino]-1-(4-methylsulfonylphenyl)ethanol?
The IUPAC name of 2-[(1-methylpyrazol-3-yl)amino]-1-(4-methylsulfonylphenyl)ethanol (CID 79779592) is 2-[(1-methylpyrazol-3-yl)amino]-1-(4-methylsulfonylphenyl)ethanol.
What is the SMILES notation for 2-[(1-methylpyrazol-3-yl)amino]-1-(4-methylsulfonylphenyl)ethanol?
The canonical SMILES for 2-[(1-methylpyrazol-3-yl)amino]-1-(4-methylsulfonylphenyl)ethanol is Cn1ccc(NCC(O)c2ccc(S(C)(=O)=O)cc2)n1.
What is the InChIKey of 2-[(1-methylpyrazol-3-yl)amino]-1-(4-methylsulfonylphenyl)ethanol?
The InChIKey is CUHLEECGOFRZMP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17N3O3S/c1-16-8-7-13(15-16)14-9-12(17)10-3-5-11(6-4-10)20(2,18)19/h3-8,12,17H,9H2,1-2H3,(H,14,15).
What are the key properties of 2-[(1-methylpyrazol-3-yl)amino]-1-(4-methylsulfonylphenyl)ethanol?
2-[(1-methylpyrazol-3-yl)amino]-1-(4-methylsulfonylphenyl)ethanol has a molecular weight of 295.36 g/mol, XLogP of 0.97, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1-methylpyrazol-3-yl)amino]-1-(4-methylsulfonylphenyl)ethanol is sourced from PubChem (CID 79779592), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).