[1-(2-fluorophenyl)-4-hydroxypyrazol-3-yl]-(1,4-thiazepan-4-yl)methanone

C15H16FN3O2S — CID 71933242

IUPAC[1-(2-fluorophenyl)-4-hydroxypyrazol-3-yl]-(1,4-thiazepan-4-yl)methanone
SMILESO=C(c1nn(-c2ccccc2F)cc1O)N1CCCSCC1
InChIInChI=1S/C15H16FN3O2S/c16-11-4-1-2-5-12(11)19-10-13(20)14(17-19)15(21)18-6-3-8-22-9-7-18/h1-2,4-5,10,20H,3,6-9H2
InChIKeyYBTBXEFUUCRWHK-UHFFFAOYSA-N
MW321.38 g/mol
LogP2.30
Rot. Bonds2

About [1-(2-fluorophenyl)-4-hydroxypyrazol-3-yl]-(1,4-thiazepan-4-yl)methanone

[1-(2-fluorophenyl)-4-hydroxypyrazol-3-yl]-(1,4-thiazepan-4-yl)methanone (PubChem CID 71933242) has the molecular formula C15H16FN3O2S and a molecular weight of 321.38 g/mol. Its IUPAC name is [1-(2-fluorophenyl)-4-hydroxypyrazol-3-yl]-(1,4-thiazepan-4-yl)methanone.

Molecular Properties

Compound Name[1-(2-fluorophenyl)-4-hydroxypyrazol-3-yl]-(1,4-thiazepan-4-yl)methanone
PubChem CID71933242
Molecular FormulaC15H16FN3O2S
Molecular Weight321.38 g/mol
Exact Mass321.09
IUPAC Name[1-(2-fluorophenyl)-4-hydroxypyrazol-3-yl]-(1,4-thiazepan-4-yl)methanone
SMILESO=C(c1nn(-c2ccccc2F)cc1O)N1CCCSCC1
InChIInChI=1S/C15H16FN3O2S/c16-11-4-1-2-5-12(11)19-10-13(20)14(17-19)15(21)18-6-3-8-22-9-7-18/h1-2,4-5,10,20H,3,6-9H2
InChIKeyYBTBXEFUUCRWHK-UHFFFAOYSA-N
XLogP2.30
TPSA58.36 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.38
LogP ≤ 52.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of [1-(2-fluorophenyl)-4-hydroxypyrazol-3-yl]-(1,4-thiazepan-4-yl)methanone?
The IUPAC name of [1-(2-fluorophenyl)-4-hydroxypyrazol-3-yl]-(1,4-thiazepan-4-yl)methanone (CID 71933242) is [1-(2-fluorophenyl)-4-hydroxypyrazol-3-yl]-(1,4-thiazepan-4-yl)methanone.
What is the SMILES notation for [1-(2-fluorophenyl)-4-hydroxypyrazol-3-yl]-(1,4-thiazepan-4-yl)methanone?
The canonical SMILES for [1-(2-fluorophenyl)-4-hydroxypyrazol-3-yl]-(1,4-thiazepan-4-yl)methanone is O=C(c1nn(-c2ccccc2F)cc1O)N1CCCSCC1.
What is the InChIKey of [1-(2-fluorophenyl)-4-hydroxypyrazol-3-yl]-(1,4-thiazepan-4-yl)methanone?
The InChIKey is YBTBXEFUUCRWHK-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16FN3O2S/c16-11-4-1-2-5-12(11)19-10-13(20)14(17-19)15(21)18-6-3-8-22-9-7-18/h1-2,4-5,10,20H,3,6-9H2.
What are the key properties of [1-(2-fluorophenyl)-4-hydroxypyrazol-3-yl]-(1,4-thiazepan-4-yl)methanone?
[1-(2-fluorophenyl)-4-hydroxypyrazol-3-yl]-(1,4-thiazepan-4-yl)methanone has a molecular weight of 321.38 g/mol, XLogP of 2.30, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(2-fluorophenyl)-4-hydroxypyrazol-3-yl]-(1,4-thiazepan-4-yl)methanone is sourced from PubChem (CID 71933242), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).