5-[[2,6-difluoro-4-(2-methylindazol-5-yl)phenyl]methyl]-1-(oxolan-2-ylmethyl)-4H-pyrrolo[3,4-d]pyrazol-6-one

C25H23F2N5O2 — CID 146216707

IUPAC5-[[2,6-difluoro-4-(2-methylindazol-5-yl)phenyl]methyl]-1-(oxolan-2-ylmethyl)-4H-pyrrolo[3,4-d]pyrazol-6-one
SMILESCn1cc2cc(-c3cc(F)c(CN4Cc5cnn(CC6CCCO6)c5C4=O)c(F)c3)ccc2n1
InChIInChI=1S/C25H23F2N5O2/c1-30-11-17-7-15(4-5-23(17)29-30)16-8-21(26)20(22(27)9-16)14-31-12-18-10-28-32(24(18)25(31)33)13-19-3-2-6-34-19/h4-5,7-11,19H,2-3,6,12-14H2,1H3
InChIKeyVJLLMFLWTSXEJC-UHFFFAOYSA-N
MW463.49 g/mol
LogP4.05
Rot. Bonds5

About 5-[[2,6-difluoro-4-(2-methylindazol-5-yl)phenyl]methyl]-1-(oxolan-2-ylmethyl)-4H-pyrrolo[3,4-d]pyrazol-6-one

5-[[2,6-difluoro-4-(2-methylindazol-5-yl)phenyl]methyl]-1-(oxolan-2-ylmethyl)-4H-pyrrolo[3,4-d]pyrazol-6-one (PubChem CID 146216707) has the molecular formula C25H23F2N5O2 and a molecular weight of 463.49 g/mol. Its IUPAC name is 5-[[2,6-difluoro-4-(2-methylindazol-5-yl)phenyl]methyl]-1-(oxolan-2-ylmethyl)-4H-pyrrolo[3,4-d]pyrazol-6-one.

Molecular Properties

Compound Name5-[[2,6-difluoro-4-(2-methylindazol-5-yl)phenyl]methyl]-1-(oxolan-2-ylmethyl)-4H-pyrrolo[3,4-d]pyrazol-6-one
PubChem CID146216707
Molecular FormulaC25H23F2N5O2
Molecular Weight463.49 g/mol
Exact Mass463.18
IUPAC Name5-[[2,6-difluoro-4-(2-methylindazol-5-yl)phenyl]methyl]-1-(oxolan-2-ylmethyl)-4H-pyrrolo[3,4-d]pyrazol-6-one
SMILESCn1cc2cc(-c3cc(F)c(CN4Cc5cnn(CC6CCCO6)c5C4=O)c(F)c3)ccc2n1
InChIInChI=1S/C25H23F2N5O2/c1-30-11-17-7-15(4-5-23(17)29-30)16-8-21(26)20(22(27)9-16)14-31-12-18-10-28-32(24(18)25(31)33)13-19-3-2-6-34-19/h4-5,7-11,19H,2-3,6,12-14H2,1H3
InChIKeyVJLLMFLWTSXEJC-UHFFFAOYSA-N
XLogP4.05
TPSA65.18 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500463.49
LogP ≤ 54.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

5-[[2,6-difluoro-4-(2-methylindazol-4-yl)phenyl]methyl]-1-(2-pyrrolidin-1-ylethyl)-4H-pyrrolo[3,4-d]pyrazol-6-one
CID 146216781
5-[[2,6-difluoro-4-(2-methyl-4-pyridinyl)phenyl]methyl]-1-(oxolan-2-ylmethyl)-4H-pyrrolo[3,4-d]pyrazol-6-one
CID 146216708
5-[[2,6-difluoro-4-(2-methylindazol-4-yl)phenyl]methyl]-1-(2-methoxyethyl)-4H-pyrrolo[3,4-d]pyrazol-6-one
CID 146216712
5-[[2,6-difluoro-4-(2-methylindazol-4-yl)phenyl]methyl]-2-(oxolan-2-ylmethyl)-4H-pyrrolo[3,4-c]pyrazol-6-one
CID 146216716
5-[[2,6-difluoro-4-(2-methylindazol-4-yl)phenyl]methyl]-1-(2-hydroxyethyl)-4H-pyrrolo[3,4-d]pyrazol-6-one
CID 146216732
5-[[2,6-difluoro-4-(2-methylindazol-4-yl)phenyl]methyl]-1-(oxolan-2-ylmethyl)-4H-pyrrolo[3,4-d]pyrazol-6-one
CID 146216735
5-[[2,6-difluoro-4-(2-methylindazol-4-yl)phenyl]methyl]-1-(2-pyrrolidin-1-ylethyl)-4H-pyrrolo[3,4-b]pyrrol-6-one
CID 146216736
5-[[2,6-difluoro-4-(2-methylindazol-4-yl)phenyl]methyl]-1-(oxolan-2-ylmethyl)-4H-pyrrolo[3,4-b]pyrrol-6-one
CID 146216740
5-[[2,6-difluoro-4-(2-methylindazol-7-yl)phenyl]methyl]-1-(oxolan-2-ylmethyl)-4H-pyrrolo[3,4-d]pyrazol-6-one
CID 146216741
5-[[2,6-difluoro-4-(2-methylindazol-4-yl)phenyl]methyl]-2-(2-pyrrolidin-1-ylethyl)-4H-pyrrolo[3,4-c]pyrazol-6-one
CID 146216748
5-[[4-(1,3-dimethylpyrazol-4-yl)-2,6-difluorophenyl]methyl]-1-(oxolan-2-ylmethyl)-4H-pyrrolo[3,4-d]pyrazol-6-one
CID 146216756
5-[[2,6-Difluoro-4-(2-methylindazol-5-yl)phenyl]methyl]-6,7-dihydropyrazolo[1,5-a]pyrazin-4-one
CID 127050528

Frequently Asked Questions

What is the IUPAC name of 5-[[2,6-difluoro-4-(2-methylindazol-5-yl)phenyl]methyl]-1-(oxolan-2-ylmethyl)-4H-pyrrolo[3,4-d]pyrazol-6-one?
The IUPAC name of 5-[[2,6-difluoro-4-(2-methylindazol-5-yl)phenyl]methyl]-1-(oxolan-2-ylmethyl)-4H-pyrrolo[3,4-d]pyrazol-6-one (CID 146216707) is 5-[[2,6-difluoro-4-(2-methylindazol-5-yl)phenyl]methyl]-1-(oxolan-2-ylmethyl)-4H-pyrrolo[3,4-d]pyrazol-6-one.
What is the SMILES notation for 5-[[2,6-difluoro-4-(2-methylindazol-5-yl)phenyl]methyl]-1-(oxolan-2-ylmethyl)-4H-pyrrolo[3,4-d]pyrazol-6-one?
The canonical SMILES for 5-[[2,6-difluoro-4-(2-methylindazol-5-yl)phenyl]methyl]-1-(oxolan-2-ylmethyl)-4H-pyrrolo[3,4-d]pyrazol-6-one is Cn1cc2cc(-c3cc(F)c(CN4Cc5cnn(CC6CCCO6)c5C4=O)c(F)c3)ccc2n1.
What is the InChIKey of 5-[[2,6-difluoro-4-(2-methylindazol-5-yl)phenyl]methyl]-1-(oxolan-2-ylmethyl)-4H-pyrrolo[3,4-d]pyrazol-6-one?
The InChIKey is VJLLMFLWTSXEJC-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H23F2N5O2/c1-30-11-17-7-15(4-5-23(17)29-30)16-8-21(26)20(22(27)9-16)14-31-12-18-10-28-32(24(18)25(31)33)13-19-3-2-6-34-19/h4-5,7-11,19H,2-3,6,12-14H2,1H3.
What are the key properties of 5-[[2,6-difluoro-4-(2-methylindazol-5-yl)phenyl]methyl]-1-(oxolan-2-ylmethyl)-4H-pyrrolo[3,4-d]pyrazol-6-one?
5-[[2,6-difluoro-4-(2-methylindazol-5-yl)phenyl]methyl]-1-(oxolan-2-ylmethyl)-4H-pyrrolo[3,4-d]pyrazol-6-one has a molecular weight of 463.49 g/mol, XLogP of 4.05, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[2,6-difluoro-4-(2-methylindazol-5-yl)phenyl]methyl]-1-(oxolan-2-ylmethyl)-4H-pyrrolo[3,4-d]pyrazol-6-one is sourced from PubChem (CID 146216707), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).