5-[2-fluoro-6-hydroxy-3-[5-[1-(2-methylpropyl)cyclopropyl]-1H-pyrazol-3-yl]phenyl]-1-oxo-1,2,5-thiadiazolidin-3-one

C18H21FN4O3S — CID 168900385

IUPAC5-[2-fluoro-6-hydroxy-3-[5-[1-(2-methylpropyl)cyclopropyl]-1H-pyrazol-3-yl]phenyl]-1-oxo-1,2,5-thiadiazolidin-3-one
SMILESCC(C)CC1(c2cc(-c3ccc(O)c(N4CC(=O)NS4=O)c3F)n[nH]2)CC1
InChIInChI=1S/C18H21FN4O3S/c1-10(2)8-18(5-6-18)14-7-12(20-21-14)11-3-4-13(24)17(16(11)19)23-9-15(25)22-27(23)26/h3-4,7,10,24H,5-6,8-9H2,1-2H3,(H,20,21)(H,22,25)
InChIKeyMZQSFUIDAHXJJN-UHFFFAOYSA-N
MW392.46 g/mol
LogP2.51
Rot. Bonds5

About 5-[2-fluoro-6-hydroxy-3-[5-[1-(2-methylpropyl)cyclopropyl]-1H-pyrazol-3-yl]phenyl]-1-oxo-1,2,5-thiadiazolidin-3-one

5-[2-fluoro-6-hydroxy-3-[5-[1-(2-methylpropyl)cyclopropyl]-1H-pyrazol-3-yl]phenyl]-1-oxo-1,2,5-thiadiazolidin-3-one (PubChem CID 168900385) has the molecular formula C18H21FN4O3S and a molecular weight of 392.46 g/mol. Its IUPAC name is 5-[2-fluoro-6-hydroxy-3-[5-[1-(2-methylpropyl)cyclopropyl]-1H-pyrazol-3-yl]phenyl]-1-oxo-1,2,5-thiadiazolidin-3-one.

Molecular Properties

Compound Name5-[2-fluoro-6-hydroxy-3-[5-[1-(2-methylpropyl)cyclopropyl]-1H-pyrazol-3-yl]phenyl]-1-oxo-1,2,5-thiadiazolidin-3-one
PubChem CID168900385
Molecular FormulaC18H21FN4O3S
Molecular Weight392.46 g/mol
Exact Mass392.13
IUPAC Name5-[2-fluoro-6-hydroxy-3-[5-[1-(2-methylpropyl)cyclopropyl]-1H-pyrazol-3-yl]phenyl]-1-oxo-1,2,5-thiadiazolidin-3-one
SMILESCC(C)CC1(c2cc(-c3ccc(O)c(N4CC(=O)NS4=O)c3F)n[nH]2)CC1
InChIInChI=1S/C18H21FN4O3S/c1-10(2)8-18(5-6-18)14-7-12(20-21-14)11-3-4-13(24)17(16(11)19)23-9-15(25)22-27(23)26/h3-4,7,10,24H,5-6,8-9H2,1-2H3,(H,20,21)(H,22,25)
InChIKeyMZQSFUIDAHXJJN-UHFFFAOYSA-N
XLogP2.51
TPSA98.32 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.46
LogP ≤ 52.51
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5-[2-fluoro-6-hydroxy-3-[5-[1-(2-methylpropyl)cyclopropyl]-1H-pyrazol-3-yl]phenyl]-1-oxo-1,2,5-thiadiazolidin-3-one?
The IUPAC name of 5-[2-fluoro-6-hydroxy-3-[5-[1-(2-methylpropyl)cyclopropyl]-1H-pyrazol-3-yl]phenyl]-1-oxo-1,2,5-thiadiazolidin-3-one (CID 168900385) is 5-[2-fluoro-6-hydroxy-3-[5-[1-(2-methylpropyl)cyclopropyl]-1H-pyrazol-3-yl]phenyl]-1-oxo-1,2,5-thiadiazolidin-3-one.
What is the SMILES notation for 5-[2-fluoro-6-hydroxy-3-[5-[1-(2-methylpropyl)cyclopropyl]-1H-pyrazol-3-yl]phenyl]-1-oxo-1,2,5-thiadiazolidin-3-one?
The canonical SMILES for 5-[2-fluoro-6-hydroxy-3-[5-[1-(2-methylpropyl)cyclopropyl]-1H-pyrazol-3-yl]phenyl]-1-oxo-1,2,5-thiadiazolidin-3-one is CC(C)CC1(c2cc(-c3ccc(O)c(N4CC(=O)NS4=O)c3F)n[nH]2)CC1.
What is the InChIKey of 5-[2-fluoro-6-hydroxy-3-[5-[1-(2-methylpropyl)cyclopropyl]-1H-pyrazol-3-yl]phenyl]-1-oxo-1,2,5-thiadiazolidin-3-one?
The InChIKey is MZQSFUIDAHXJJN-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21FN4O3S/c1-10(2)8-18(5-6-18)14-7-12(20-21-14)11-3-4-13(24)17(16(11)19)23-9-15(25)22-27(23)26/h3-4,7,10,24H,5-6,8-9H2,1-2H3,(H,20,21)(H,22,25).
What are the key properties of 5-[2-fluoro-6-hydroxy-3-[5-[1-(2-methylpropyl)cyclopropyl]-1H-pyrazol-3-yl]phenyl]-1-oxo-1,2,5-thiadiazolidin-3-one?
5-[2-fluoro-6-hydroxy-3-[5-[1-(2-methylpropyl)cyclopropyl]-1H-pyrazol-3-yl]phenyl]-1-oxo-1,2,5-thiadiazolidin-3-one has a molecular weight of 392.46 g/mol, XLogP of 2.51, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-fluoro-6-hydroxy-3-[5-[1-(2-methylpropyl)cyclopropyl]-1H-pyrazol-3-yl]phenyl]-1-oxo-1,2,5-thiadiazolidin-3-one is sourced from PubChem (CID 168900385), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).