4-[5-[3-(4-fluorophenoxy)-2-hydroxypropyl]sulfanyltetrazol-1-yl]-1,5-dimethyl-2-phenylpyrazol-3-one

C21H21FN6O3S — CID 24562638

IUPAC4-[5-[3-(4-fluorophenoxy)-2-hydroxypropyl]sulfanyltetrazol-1-yl]-1,5-dimethyl-2-phenylpyrazol-3-one
SMILESCc1c(-n2nnnc2SCC(O)COc2ccc(F)cc2)c(=O)n(-c2ccccc2)n1C
InChIInChI=1S/C21H21FN6O3S/c1-14-19(20(30)28(26(14)2)16-6-4-3-5-7-16)27-21(23-24-25-27)32-13-17(29)12-31-18-10-8-15(22)9-11-18/h3-11,17,29H,12-13H2,1-2H3
InChIKeyXSHQGEBKGYRNEE-UHFFFAOYSA-N
MW456.50 g/mol
LogP2.13
Rot. Bonds8

About 4-[5-[3-(4-fluorophenoxy)-2-hydroxypropyl]sulfanyltetrazol-1-yl]-1,5-dimethyl-2-phenylpyrazol-3-one

4-[5-[3-(4-fluorophenoxy)-2-hydroxypropyl]sulfanyltetrazol-1-yl]-1,5-dimethyl-2-phenylpyrazol-3-one (PubChem CID 24562638) has the molecular formula C21H21FN6O3S and a molecular weight of 456.50 g/mol. Its IUPAC name is 4-[5-[3-(4-fluorophenoxy)-2-hydroxypropyl]sulfanyltetrazol-1-yl]-1,5-dimethyl-2-phenylpyrazol-3-one.

Molecular Properties

Compound Name4-[5-[3-(4-fluorophenoxy)-2-hydroxypropyl]sulfanyltetrazol-1-yl]-1,5-dimethyl-2-phenylpyrazol-3-one
PubChem CID24562638
Molecular FormulaC21H21FN6O3S
Molecular Weight456.50 g/mol
Exact Mass456.14
IUPAC Name4-[5-[3-(4-fluorophenoxy)-2-hydroxypropyl]sulfanyltetrazol-1-yl]-1,5-dimethyl-2-phenylpyrazol-3-one
SMILESCc1c(-n2nnnc2SCC(O)COc2ccc(F)cc2)c(=O)n(-c2ccccc2)n1C
InChIInChI=1S/C21H21FN6O3S/c1-14-19(20(30)28(26(14)2)16-6-4-3-5-7-16)27-21(23-24-25-27)32-13-17(29)12-31-18-10-8-15(22)9-11-18/h3-11,17,29H,12-13H2,1-2H3
InChIKeyXSHQGEBKGYRNEE-UHFFFAOYSA-N
XLogP2.13
TPSA99.99 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.50
LogP ≤ 52.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

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Frequently Asked Questions

What is the IUPAC name of 4-[5-[3-(4-fluorophenoxy)-2-hydroxypropyl]sulfanyltetrazol-1-yl]-1,5-dimethyl-2-phenylpyrazol-3-one?
The IUPAC name of 4-[5-[3-(4-fluorophenoxy)-2-hydroxypropyl]sulfanyltetrazol-1-yl]-1,5-dimethyl-2-phenylpyrazol-3-one (CID 24562638) is 4-[5-[3-(4-fluorophenoxy)-2-hydroxypropyl]sulfanyltetrazol-1-yl]-1,5-dimethyl-2-phenylpyrazol-3-one.
What is the SMILES notation for 4-[5-[3-(4-fluorophenoxy)-2-hydroxypropyl]sulfanyltetrazol-1-yl]-1,5-dimethyl-2-phenylpyrazol-3-one?
The canonical SMILES for 4-[5-[3-(4-fluorophenoxy)-2-hydroxypropyl]sulfanyltetrazol-1-yl]-1,5-dimethyl-2-phenylpyrazol-3-one is Cc1c(-n2nnnc2SCC(O)COc2ccc(F)cc2)c(=O)n(-c2ccccc2)n1C.
What is the InChIKey of 4-[5-[3-(4-fluorophenoxy)-2-hydroxypropyl]sulfanyltetrazol-1-yl]-1,5-dimethyl-2-phenylpyrazol-3-one?
The InChIKey is XSHQGEBKGYRNEE-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21FN6O3S/c1-14-19(20(30)28(26(14)2)16-6-4-3-5-7-16)27-21(23-24-25-27)32-13-17(29)12-31-18-10-8-15(22)9-11-18/h3-11,17,29H,12-13H2,1-2H3.
What are the key properties of 4-[5-[3-(4-fluorophenoxy)-2-hydroxypropyl]sulfanyltetrazol-1-yl]-1,5-dimethyl-2-phenylpyrazol-3-one?
4-[5-[3-(4-fluorophenoxy)-2-hydroxypropyl]sulfanyltetrazol-1-yl]-1,5-dimethyl-2-phenylpyrazol-3-one has a molecular weight of 456.50 g/mol, XLogP of 2.13, 8 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-[3-(4-fluorophenoxy)-2-hydroxypropyl]sulfanyltetrazol-1-yl]-1,5-dimethyl-2-phenylpyrazol-3-one is sourced from PubChem (CID 24562638), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).