4-[1-[3-fluoro-2-methyl-6-[1-(2,2,5,5-tetramethyloxolan-3-yl)pyrazol-4-yl]indazol-4-yl]oxyethyl]pyrrolidin-2-one

C25H32FN5O3 — CID 139325016

IUPAC4-[1-[3-fluoro-2-methyl-6-[1-(2,2,5,5-tetramethyloxolan-3-yl)pyrazol-4-yl]indazol-4-yl]oxyethyl]pyrrolidin-2-one
SMILESCC(Oc1cc(-c2cnn(C3CC(C)(C)OC3(C)C)c2)cc2nn(C)c(F)c12)C1CNC(=O)C1
InChIInChI=1S/C25H32FN5O3/c1-14(16-9-21(32)27-11-16)33-19-8-15(7-18-22(19)23(26)30(6)29-18)17-12-28-31(13-17)20-10-24(2,3)34-25(20,4)5/h7-8,12-14,16,20H,9-11H2,1-6H3,(H,27,32)
InChIKeyYMRPBSAISXMTKH-UHFFFAOYSA-N
MW469.56 g/mol
LogP4.00
Rot. Bonds5

About 4-[1-[3-fluoro-2-methyl-6-[1-(2,2,5,5-tetramethyloxolan-3-yl)pyrazol-4-yl]indazol-4-yl]oxyethyl]pyrrolidin-2-one

4-[1-[3-fluoro-2-methyl-6-[1-(2,2,5,5-tetramethyloxolan-3-yl)pyrazol-4-yl]indazol-4-yl]oxyethyl]pyrrolidin-2-one (PubChem CID 139325016) has the molecular formula C25H32FN5O3 and a molecular weight of 469.56 g/mol. Its IUPAC name is 4-[1-[3-fluoro-2-methyl-6-[1-(2,2,5,5-tetramethyloxolan-3-yl)pyrazol-4-yl]indazol-4-yl]oxyethyl]pyrrolidin-2-one.

Molecular Properties

Compound Name4-[1-[3-fluoro-2-methyl-6-[1-(2,2,5,5-tetramethyloxolan-3-yl)pyrazol-4-yl]indazol-4-yl]oxyethyl]pyrrolidin-2-one
PubChem CID139325016
Molecular FormulaC25H32FN5O3
Molecular Weight469.56 g/mol
Exact Mass469.25
IUPAC Name4-[1-[3-fluoro-2-methyl-6-[1-(2,2,5,5-tetramethyloxolan-3-yl)pyrazol-4-yl]indazol-4-yl]oxyethyl]pyrrolidin-2-one
SMILESCC(Oc1cc(-c2cnn(C3CC(C)(C)OC3(C)C)c2)cc2nn(C)c(F)c12)C1CNC(=O)C1
InChIInChI=1S/C25H32FN5O3/c1-14(16-9-21(32)27-11-16)33-19-8-15(7-18-22(19)23(26)30(6)29-18)17-12-28-31(13-17)20-10-24(2,3)34-25(20,4)5/h7-8,12-14,16,20H,9-11H2,1-6H3,(H,27,32)
InChIKeyYMRPBSAISXMTKH-UHFFFAOYSA-N
XLogP4.00
TPSA83.20 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500469.56
LogP ≤ 54.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 4-[1-[3-fluoro-2-methyl-6-[1-(2,2,5,5-tetramethyloxolan-3-yl)pyrazol-4-yl]indazol-4-yl]oxyethyl]pyrrolidin-2-one?
The IUPAC name of 4-[1-[3-fluoro-2-methyl-6-[1-(2,2,5,5-tetramethyloxolan-3-yl)pyrazol-4-yl]indazol-4-yl]oxyethyl]pyrrolidin-2-one (CID 139325016) is 4-[1-[3-fluoro-2-methyl-6-[1-(2,2,5,5-tetramethyloxolan-3-yl)pyrazol-4-yl]indazol-4-yl]oxyethyl]pyrrolidin-2-one.
What is the SMILES notation for 4-[1-[3-fluoro-2-methyl-6-[1-(2,2,5,5-tetramethyloxolan-3-yl)pyrazol-4-yl]indazol-4-yl]oxyethyl]pyrrolidin-2-one?
The canonical SMILES for 4-[1-[3-fluoro-2-methyl-6-[1-(2,2,5,5-tetramethyloxolan-3-yl)pyrazol-4-yl]indazol-4-yl]oxyethyl]pyrrolidin-2-one is CC(Oc1cc(-c2cnn(C3CC(C)(C)OC3(C)C)c2)cc2nn(C)c(F)c12)C1CNC(=O)C1.
What is the InChIKey of 4-[1-[3-fluoro-2-methyl-6-[1-(2,2,5,5-tetramethyloxolan-3-yl)pyrazol-4-yl]indazol-4-yl]oxyethyl]pyrrolidin-2-one?
The InChIKey is YMRPBSAISXMTKH-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H32FN5O3/c1-14(16-9-21(32)27-11-16)33-19-8-15(7-18-22(19)23(26)30(6)29-18)17-12-28-31(13-17)20-10-24(2,3)34-25(20,4)5/h7-8,12-14,16,20H,9-11H2,1-6H3,(H,27,32).
What are the key properties of 4-[1-[3-fluoro-2-methyl-6-[1-(2,2,5,5-tetramethyloxolan-3-yl)pyrazol-4-yl]indazol-4-yl]oxyethyl]pyrrolidin-2-one?
4-[1-[3-fluoro-2-methyl-6-[1-(2,2,5,5-tetramethyloxolan-3-yl)pyrazol-4-yl]indazol-4-yl]oxyethyl]pyrrolidin-2-one has a molecular weight of 469.56 g/mol, XLogP of 4.00, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1-[3-fluoro-2-methyl-6-[1-(2,2,5,5-tetramethyloxolan-3-yl)pyrazol-4-yl]indazol-4-yl]oxyethyl]pyrrolidin-2-one is sourced from PubChem (CID 139325016), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).