5-[3-(5-amino-1-methylpyrazol-3-yl)-2-fluoro-6-hydroxyphenyl]-1-oxo-1,2,5-thiadiazolidin-3-one

C12H12FN5O3S — CID 168900699

IUPAC5-[3-(5-amino-1-methylpyrazol-3-yl)-2-fluoro-6-hydroxyphenyl]-1-oxo-1,2,5-thiadiazolidin-3-one
SMILESCn1nc(-c2ccc(O)c(N3CC(=O)NS3=O)c2F)cc1N
InChIInChI=1S/C12H12FN5O3S/c1-17-9(14)4-7(15-17)6-2-3-8(19)12(11(6)13)18-5-10(20)16-22(18)21/h2-4,19H,5,14H2,1H3,(H,16,20)
InChIKeyKFCKZXAOVHEBIZ-UHFFFAOYSA-N
MW325.33 g/mol
LogP0.03
Rot. Bonds2

About 5-[3-(5-amino-1-methylpyrazol-3-yl)-2-fluoro-6-hydroxyphenyl]-1-oxo-1,2,5-thiadiazolidin-3-one

5-[3-(5-amino-1-methylpyrazol-3-yl)-2-fluoro-6-hydroxyphenyl]-1-oxo-1,2,5-thiadiazolidin-3-one (PubChem CID 168900699) has the molecular formula C12H12FN5O3S and a molecular weight of 325.33 g/mol. Its IUPAC name is 5-[3-(5-amino-1-methylpyrazol-3-yl)-2-fluoro-6-hydroxyphenyl]-1-oxo-1,2,5-thiadiazolidin-3-one.

Molecular Properties

Compound Name5-[3-(5-amino-1-methylpyrazol-3-yl)-2-fluoro-6-hydroxyphenyl]-1-oxo-1,2,5-thiadiazolidin-3-one
PubChem CID168900699
Molecular FormulaC12H12FN5O3S
Molecular Weight325.33 g/mol
Exact Mass325.06
IUPAC Name5-[3-(5-amino-1-methylpyrazol-3-yl)-2-fluoro-6-hydroxyphenyl]-1-oxo-1,2,5-thiadiazolidin-3-one
SMILESCn1nc(-c2ccc(O)c(N3CC(=O)NS3=O)c2F)cc1N
InChIInChI=1S/C12H12FN5O3S/c1-17-9(14)4-7(15-17)6-2-3-8(19)12(11(6)13)18-5-10(20)16-22(18)21/h2-4,19H,5,14H2,1H3,(H,16,20)
InChIKeyKFCKZXAOVHEBIZ-UHFFFAOYSA-N
XLogP0.03
TPSA113.48 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.33
LogP ≤ 50.03
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 5-[3-(5-amino-1-methylpyrazol-3-yl)-2-fluoro-6-hydroxyphenyl]-1-oxo-1,2,5-thiadiazolidin-3-one?
The IUPAC name of 5-[3-(5-amino-1-methylpyrazol-3-yl)-2-fluoro-6-hydroxyphenyl]-1-oxo-1,2,5-thiadiazolidin-3-one (CID 168900699) is 5-[3-(5-amino-1-methylpyrazol-3-yl)-2-fluoro-6-hydroxyphenyl]-1-oxo-1,2,5-thiadiazolidin-3-one.
What is the SMILES notation for 5-[3-(5-amino-1-methylpyrazol-3-yl)-2-fluoro-6-hydroxyphenyl]-1-oxo-1,2,5-thiadiazolidin-3-one?
The canonical SMILES for 5-[3-(5-amino-1-methylpyrazol-3-yl)-2-fluoro-6-hydroxyphenyl]-1-oxo-1,2,5-thiadiazolidin-3-one is Cn1nc(-c2ccc(O)c(N3CC(=O)NS3=O)c2F)cc1N.
What is the InChIKey of 5-[3-(5-amino-1-methylpyrazol-3-yl)-2-fluoro-6-hydroxyphenyl]-1-oxo-1,2,5-thiadiazolidin-3-one?
The InChIKey is KFCKZXAOVHEBIZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12FN5O3S/c1-17-9(14)4-7(15-17)6-2-3-8(19)12(11(6)13)18-5-10(20)16-22(18)21/h2-4,19H,5,14H2,1H3,(H,16,20).
What are the key properties of 5-[3-(5-amino-1-methylpyrazol-3-yl)-2-fluoro-6-hydroxyphenyl]-1-oxo-1,2,5-thiadiazolidin-3-one?
5-[3-(5-amino-1-methylpyrazol-3-yl)-2-fluoro-6-hydroxyphenyl]-1-oxo-1,2,5-thiadiazolidin-3-one has a molecular weight of 325.33 g/mol, XLogP of 0.03, 2 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[3-(5-amino-1-methylpyrazol-3-yl)-2-fluoro-6-hydroxyphenyl]-1-oxo-1,2,5-thiadiazolidin-3-one is sourced from PubChem (CID 168900699), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).