1-[[2-(1-fluoroethoxy)phenyl]methyl]-2-methyl-6-[1-(oxan-4-yl)pyrazol-4-yl]indazol-3-one

C25H27FN4O3 — CID 158586399

IUPAC1-[[2-(1-fluoroethoxy)phenyl]methyl]-2-methyl-6-[1-(oxan-4-yl)pyrazol-4-yl]indazol-3-one
SMILESCC(F)Oc1ccccc1Cn1c2cc(-c3cnn(C4CCOCC4)c3)ccc2c(=O)n1C
InChIInChI=1S/C25H27FN4O3/c1-17(26)33-24-6-4-3-5-19(24)16-30-23-13-18(7-8-22(23)25(31)28(30)2)20-14-27-29(15-20)21-9-11-32-12-10-21/h3-8,13-15,17,21H,9-12,16H2,1-2H3
InChIKeyJTYOITISJVAAOY-UHFFFAOYSA-N
MW450.51 g/mol
LogP4.30
Rot. Bonds6

About 1-[[2-(1-fluoroethoxy)phenyl]methyl]-2-methyl-6-[1-(oxan-4-yl)pyrazol-4-yl]indazol-3-one

1-[[2-(1-fluoroethoxy)phenyl]methyl]-2-methyl-6-[1-(oxan-4-yl)pyrazol-4-yl]indazol-3-one (PubChem CID 158586399) has the molecular formula C25H27FN4O3 and a molecular weight of 450.51 g/mol. Its IUPAC name is 1-[[2-(1-fluoroethoxy)phenyl]methyl]-2-methyl-6-[1-(oxan-4-yl)pyrazol-4-yl]indazol-3-one.

Molecular Properties

Compound Name1-[[2-(1-fluoroethoxy)phenyl]methyl]-2-methyl-6-[1-(oxan-4-yl)pyrazol-4-yl]indazol-3-one
PubChem CID158586399
Molecular FormulaC25H27FN4O3
Molecular Weight450.51 g/mol
Exact Mass450.21
IUPAC Name1-[[2-(1-fluoroethoxy)phenyl]methyl]-2-methyl-6-[1-(oxan-4-yl)pyrazol-4-yl]indazol-3-one
SMILESCC(F)Oc1ccccc1Cn1c2cc(-c3cnn(C4CCOCC4)c3)ccc2c(=O)n1C
InChIInChI=1S/C25H27FN4O3/c1-17(26)33-24-6-4-3-5-19(24)16-30-23-13-18(7-8-22(23)25(31)28(30)2)20-14-27-29(15-20)21-9-11-32-12-10-21/h3-8,13-15,17,21H,9-12,16H2,1-2H3
InChIKeyJTYOITISJVAAOY-UHFFFAOYSA-N
XLogP4.30
TPSA63.21 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.51
LogP ≤ 54.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 1-[[2-(1-fluoroethoxy)phenyl]methyl]-2-methyl-6-[1-(oxan-4-yl)pyrazol-4-yl]indazol-3-one?
The IUPAC name of 1-[[2-(1-fluoroethoxy)phenyl]methyl]-2-methyl-6-[1-(oxan-4-yl)pyrazol-4-yl]indazol-3-one (CID 158586399) is 1-[[2-(1-fluoroethoxy)phenyl]methyl]-2-methyl-6-[1-(oxan-4-yl)pyrazol-4-yl]indazol-3-one.
What is the SMILES notation for 1-[[2-(1-fluoroethoxy)phenyl]methyl]-2-methyl-6-[1-(oxan-4-yl)pyrazol-4-yl]indazol-3-one?
The canonical SMILES for 1-[[2-(1-fluoroethoxy)phenyl]methyl]-2-methyl-6-[1-(oxan-4-yl)pyrazol-4-yl]indazol-3-one is CC(F)Oc1ccccc1Cn1c2cc(-c3cnn(C4CCOCC4)c3)ccc2c(=O)n1C.
What is the InChIKey of 1-[[2-(1-fluoroethoxy)phenyl]methyl]-2-methyl-6-[1-(oxan-4-yl)pyrazol-4-yl]indazol-3-one?
The InChIKey is JTYOITISJVAAOY-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27FN4O3/c1-17(26)33-24-6-4-3-5-19(24)16-30-23-13-18(7-8-22(23)25(31)28(30)2)20-14-27-29(15-20)21-9-11-32-12-10-21/h3-8,13-15,17,21H,9-12,16H2,1-2H3.
What are the key properties of 1-[[2-(1-fluoroethoxy)phenyl]methyl]-2-methyl-6-[1-(oxan-4-yl)pyrazol-4-yl]indazol-3-one?
1-[[2-(1-fluoroethoxy)phenyl]methyl]-2-methyl-6-[1-(oxan-4-yl)pyrazol-4-yl]indazol-3-one has a molecular weight of 450.51 g/mol, XLogP of 4.30, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[2-(1-fluoroethoxy)phenyl]methyl]-2-methyl-6-[1-(oxan-4-yl)pyrazol-4-yl]indazol-3-one is sourced from PubChem (CID 158586399), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).