5-[3-[5-cyclopropyl-1-(pyrrolidin-3-ylmethyl)pyrazol-3-yl]-2-fluoro-6-hydroxyphenyl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one

C19H22FN5O4S — CID 168900416

IUPAC5-[3-[5-cyclopropyl-1-(pyrrolidin-3-ylmethyl)pyrazol-3-yl]-2-fluoro-6-hydroxyphenyl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one
SMILESO=C1CN(c2c(O)ccc(-c3cc(C4CC4)n(CC4CCNC4)n3)c2F)S(=O)(=O)N1
InChIInChI=1S/C19H22FN5O4S/c20-18-13(3-4-16(26)19(18)25-10-17(27)23-30(25,28)29)14-7-15(12-1-2-12)24(22-14)9-11-5-6-21-8-11/h3-4,7,11-12,21,26H,1-2,5-6,8-10H2,(H,23,27)
InChIKeyXDUHWINNCNEXOY-UHFFFAOYSA-N
MW435.48 g/mol
LogP1.06
Rot. Bonds5

About 5-[3-[5-cyclopropyl-1-(pyrrolidin-3-ylmethyl)pyrazol-3-yl]-2-fluoro-6-hydroxyphenyl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one

5-[3-[5-cyclopropyl-1-(pyrrolidin-3-ylmethyl)pyrazol-3-yl]-2-fluoro-6-hydroxyphenyl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one (PubChem CID 168900416) has the molecular formula C19H22FN5O4S and a molecular weight of 435.48 g/mol. Its IUPAC name is 5-[3-[5-cyclopropyl-1-(pyrrolidin-3-ylmethyl)pyrazol-3-yl]-2-fluoro-6-hydroxyphenyl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one.

Molecular Properties

Compound Name5-[3-[5-cyclopropyl-1-(pyrrolidin-3-ylmethyl)pyrazol-3-yl]-2-fluoro-6-hydroxyphenyl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one
PubChem CID168900416
Molecular FormulaC19H22FN5O4S
Molecular Weight435.48 g/mol
Exact Mass435.14
IUPAC Name5-[3-[5-cyclopropyl-1-(pyrrolidin-3-ylmethyl)pyrazol-3-yl]-2-fluoro-6-hydroxyphenyl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one
SMILESO=C1CN(c2c(O)ccc(-c3cc(C4CC4)n(CC4CCNC4)n3)c2F)S(=O)(=O)N1
InChIInChI=1S/C19H22FN5O4S/c20-18-13(3-4-16(26)19(18)25-10-17(27)23-30(25,28)29)14-7-15(12-1-2-12)24(22-14)9-11-5-6-21-8-11/h3-4,7,11-12,21,26H,1-2,5-6,8-10H2,(H,23,27)
InChIKeyXDUHWINNCNEXOY-UHFFFAOYSA-N
XLogP1.06
TPSA116.56 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.48
LogP ≤ 51.06
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze 5-[3-[5-cyclopropyl-1-(pyrrolidin-3-ylmethyl)pyrazol-3-yl]-2-fluoro-6-hydroxyphenyl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 5-[3-[5-cyclopropyl-1-(pyrrolidin-3-ylmethyl)pyrazol-3-yl]-2-fluoro-6-hydroxyphenyl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one?
The IUPAC name of 5-[3-[5-cyclopropyl-1-(pyrrolidin-3-ylmethyl)pyrazol-3-yl]-2-fluoro-6-hydroxyphenyl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one (CID 168900416) is 5-[3-[5-cyclopropyl-1-(pyrrolidin-3-ylmethyl)pyrazol-3-yl]-2-fluoro-6-hydroxyphenyl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one.
What is the SMILES notation for 5-[3-[5-cyclopropyl-1-(pyrrolidin-3-ylmethyl)pyrazol-3-yl]-2-fluoro-6-hydroxyphenyl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one?
The canonical SMILES for 5-[3-[5-cyclopropyl-1-(pyrrolidin-3-ylmethyl)pyrazol-3-yl]-2-fluoro-6-hydroxyphenyl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one is O=C1CN(c2c(O)ccc(-c3cc(C4CC4)n(CC4CCNC4)n3)c2F)S(=O)(=O)N1.
What is the InChIKey of 5-[3-[5-cyclopropyl-1-(pyrrolidin-3-ylmethyl)pyrazol-3-yl]-2-fluoro-6-hydroxyphenyl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one?
The InChIKey is XDUHWINNCNEXOY-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22FN5O4S/c20-18-13(3-4-16(26)19(18)25-10-17(27)23-30(25,28)29)14-7-15(12-1-2-12)24(22-14)9-11-5-6-21-8-11/h3-4,7,11-12,21,26H,1-2,5-6,8-10H2,(H,23,27).
What are the key properties of 5-[3-[5-cyclopropyl-1-(pyrrolidin-3-ylmethyl)pyrazol-3-yl]-2-fluoro-6-hydroxyphenyl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one?
5-[3-[5-cyclopropyl-1-(pyrrolidin-3-ylmethyl)pyrazol-3-yl]-2-fluoro-6-hydroxyphenyl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one has a molecular weight of 435.48 g/mol, XLogP of 1.06, 5 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[3-[5-cyclopropyl-1-(pyrrolidin-3-ylmethyl)pyrazol-3-yl]-2-fluoro-6-hydroxyphenyl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one is sourced from PubChem (CID 168900416), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).