(1S,5R,6R)-3-(2-methyl-5-pyrazol-1-ylphenyl)sulfonyl-3-azabicyclo[3.2.0]heptan-6-ol

C16H19N3O3S — CID 139599297

IUPAC(1S,5R,6R)-3-(2-methyl-5-pyrazol-1-ylphenyl)sulfonyl-3-azabicyclo[3.2.0]heptan-6-ol
SMILESCc1ccc(-n2cccn2)cc1S(=O)(=O)N1C[C@H]2C[C@@H](O)[C@H]2C1
InChIInChI=1S/C16H19N3O3S/c1-11-3-4-13(19-6-2-5-17-19)8-16(11)23(21,22)18-9-12-7-15(20)14(12)10-18/h2-6,8,12,14-15,20H,7,9-10H2,1H3/t12-,14+,15-/m1/s1
InChIKeyOSPMBTXIWBLOHL-VHDGCEQUSA-N
MW333.41 g/mol
LogP1.18
Rot. Bonds3

About (1S,5R,6R)-3-(2-methyl-5-pyrazol-1-ylphenyl)sulfonyl-3-azabicyclo[3.2.0]heptan-6-ol

(1S,5R,6R)-3-(2-methyl-5-pyrazol-1-ylphenyl)sulfonyl-3-azabicyclo[3.2.0]heptan-6-ol (PubChem CID 139599297) has the molecular formula C16H19N3O3S and a molecular weight of 333.41 g/mol. Its IUPAC name is (1S,5R,6R)-3-(2-methyl-5-pyrazol-1-ylphenyl)sulfonyl-3-azabicyclo[3.2.0]heptan-6-ol.

Molecular Properties

Compound Name(1S,5R,6R)-3-(2-methyl-5-pyrazol-1-ylphenyl)sulfonyl-3-azabicyclo[3.2.0]heptan-6-ol
PubChem CID139599297
Molecular FormulaC16H19N3O3S
Molecular Weight333.41 g/mol
Exact Mass333.11
IUPAC Name(1S,5R,6R)-3-(2-methyl-5-pyrazol-1-ylphenyl)sulfonyl-3-azabicyclo[3.2.0]heptan-6-ol
SMILESCc1ccc(-n2cccn2)cc1S(=O)(=O)N1C[C@H]2C[C@@H](O)[C@H]2C1
InChIInChI=1S/C16H19N3O3S/c1-11-3-4-13(19-6-2-5-17-19)8-16(11)23(21,22)18-9-12-7-15(20)14(12)10-18/h2-6,8,12,14-15,20H,7,9-10H2,1H3/t12-,14+,15-/m1/s1
InChIKeyOSPMBTXIWBLOHL-VHDGCEQUSA-N
XLogP1.18
TPSA75.43 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.41
LogP ≤ 51.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze (1S,5R,6R)-3-(2-methyl-5-pyrazol-1-ylphenyl)sulfonyl-3-azabicyclo[3.2.0]heptan-6-ol with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (1S,5R,6R)-3-(2-methyl-5-pyrazol-1-ylphenyl)sulfonyl-3-azabicyclo[3.2.0]heptan-6-ol?
The IUPAC name of (1S,5R,6R)-3-(2-methyl-5-pyrazol-1-ylphenyl)sulfonyl-3-azabicyclo[3.2.0]heptan-6-ol (CID 139599297) is (1S,5R,6R)-3-(2-methyl-5-pyrazol-1-ylphenyl)sulfonyl-3-azabicyclo[3.2.0]heptan-6-ol.
What is the SMILES notation for (1S,5R,6R)-3-(2-methyl-5-pyrazol-1-ylphenyl)sulfonyl-3-azabicyclo[3.2.0]heptan-6-ol?
The canonical SMILES for (1S,5R,6R)-3-(2-methyl-5-pyrazol-1-ylphenyl)sulfonyl-3-azabicyclo[3.2.0]heptan-6-ol is Cc1ccc(-n2cccn2)cc1S(=O)(=O)N1C[C@H]2C[C@@H](O)[C@H]2C1.
What is the InChIKey of (1S,5R,6R)-3-(2-methyl-5-pyrazol-1-ylphenyl)sulfonyl-3-azabicyclo[3.2.0]heptan-6-ol?
The InChIKey is OSPMBTXIWBLOHL-VHDGCEQUSA-N. The full InChI is InChI=1S/C16H19N3O3S/c1-11-3-4-13(19-6-2-5-17-19)8-16(11)23(21,22)18-9-12-7-15(20)14(12)10-18/h2-6,8,12,14-15,20H,7,9-10H2,1H3/t12-,14+,15-/m1/s1.
What are the key properties of (1S,5R,6R)-3-(2-methyl-5-pyrazol-1-ylphenyl)sulfonyl-3-azabicyclo[3.2.0]heptan-6-ol?
(1S,5R,6R)-3-(2-methyl-5-pyrazol-1-ylphenyl)sulfonyl-3-azabicyclo[3.2.0]heptan-6-ol has a molecular weight of 333.41 g/mol, XLogP of 1.18, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,5R,6R)-3-(2-methyl-5-pyrazol-1-ylphenyl)sulfonyl-3-azabicyclo[3.2.0]heptan-6-ol is sourced from PubChem (CID 139599297), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).