4-[2-[2-(3,5-dimethylpyrazol-1-yl)-5-fluorophenyl]imidazol-1-yl]thiane 1,1-dioxide

C19H21FN4O2S — CID 154817593

IUPAC4-[2-[2-(3,5-dimethylpyrazol-1-yl)-5-fluorophenyl]imidazol-1-yl]thiane 1,1-dioxide
SMILESCc1cc(C)n(-c2ccc(F)cc2-c2nccn2C2CCS(=O)(=O)CC2)n1
InChIInChI=1S/C19H21FN4O2S/c1-13-11-14(2)24(22-13)18-4-3-15(20)12-17(18)19-21-7-8-23(19)16-5-9-27(25,26)10-6-16/h3-4,7-8,11-12,16H,5-6,9-10H2,1-2H3
InChIKeyPYRJQFNUXQEDME-UHFFFAOYSA-N
MW388.47 g/mol
LogP3.24
Rot. Bonds3

About 4-[2-[2-(3,5-dimethylpyrazol-1-yl)-5-fluorophenyl]imidazol-1-yl]thiane 1,1-dioxide

4-[2-[2-(3,5-dimethylpyrazol-1-yl)-5-fluorophenyl]imidazol-1-yl]thiane 1,1-dioxide (PubChem CID 154817593) has the molecular formula C19H21FN4O2S and a molecular weight of 388.47 g/mol. Its IUPAC name is 4-[2-[2-(3,5-dimethylpyrazol-1-yl)-5-fluorophenyl]imidazol-1-yl]thiane 1,1-dioxide.

Molecular Properties

Compound Name4-[2-[2-(3,5-dimethylpyrazol-1-yl)-5-fluorophenyl]imidazol-1-yl]thiane 1,1-dioxide
PubChem CID154817593
Molecular FormulaC19H21FN4O2S
Molecular Weight388.47 g/mol
Exact Mass388.14
IUPAC Name4-[2-[2-(3,5-dimethylpyrazol-1-yl)-5-fluorophenyl]imidazol-1-yl]thiane 1,1-dioxide
SMILESCc1cc(C)n(-c2ccc(F)cc2-c2nccn2C2CCS(=O)(=O)CC2)n1
InChIInChI=1S/C19H21FN4O2S/c1-13-11-14(2)24(22-13)18-4-3-15(20)12-17(18)19-21-7-8-23(19)16-5-9-27(25,26)10-6-16/h3-4,7-8,11-12,16H,5-6,9-10H2,1-2H3
InChIKeyPYRJQFNUXQEDME-UHFFFAOYSA-N
XLogP3.24
TPSA69.78 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.47
LogP ≤ 53.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-[2-[2-(3,5-dimethylpyrazol-1-yl)-5-fluorophenyl]imidazol-1-yl]thiane 1,1-dioxide?
The IUPAC name of 4-[2-[2-(3,5-dimethylpyrazol-1-yl)-5-fluorophenyl]imidazol-1-yl]thiane 1,1-dioxide (CID 154817593) is 4-[2-[2-(3,5-dimethylpyrazol-1-yl)-5-fluorophenyl]imidazol-1-yl]thiane 1,1-dioxide.
What is the SMILES notation for 4-[2-[2-(3,5-dimethylpyrazol-1-yl)-5-fluorophenyl]imidazol-1-yl]thiane 1,1-dioxide?
The canonical SMILES for 4-[2-[2-(3,5-dimethylpyrazol-1-yl)-5-fluorophenyl]imidazol-1-yl]thiane 1,1-dioxide is Cc1cc(C)n(-c2ccc(F)cc2-c2nccn2C2CCS(=O)(=O)CC2)n1.
What is the InChIKey of 4-[2-[2-(3,5-dimethylpyrazol-1-yl)-5-fluorophenyl]imidazol-1-yl]thiane 1,1-dioxide?
The InChIKey is PYRJQFNUXQEDME-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21FN4O2S/c1-13-11-14(2)24(22-13)18-4-3-15(20)12-17(18)19-21-7-8-23(19)16-5-9-27(25,26)10-6-16/h3-4,7-8,11-12,16H,5-6,9-10H2,1-2H3.
What are the key properties of 4-[2-[2-(3,5-dimethylpyrazol-1-yl)-5-fluorophenyl]imidazol-1-yl]thiane 1,1-dioxide?
4-[2-[2-(3,5-dimethylpyrazol-1-yl)-5-fluorophenyl]imidazol-1-yl]thiane 1,1-dioxide has a molecular weight of 388.47 g/mol, XLogP of 3.24, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[2-(3,5-dimethylpyrazol-1-yl)-5-fluorophenyl]imidazol-1-yl]thiane 1,1-dioxide is sourced from PubChem (CID 154817593), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).