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

C23H21F2N5O2 — CID 146216712

IUPAC5-[[2,6-difluoro-4-(2-methylindazol-4-yl)phenyl]methyl]-1-(2-methoxyethyl)-4H-pyrrolo[3,4-d]pyrazol-6-one
SMILESCOCCn1ncc2c1C(=O)N(Cc1c(F)cc(-c3cccc4nn(C)cc34)cc1F)C2
InChIInChI=1S/C23H21F2N5O2/c1-28-12-17-16(4-3-5-21(17)27-28)14-8-19(24)18(20(25)9-14)13-29-11-15-10-26-30(6-7-32-2)22(15)23(29)31/h3-5,8-10,12H,6-7,11,13H2,1-2H3
InChIKeyBZKHLAOFVSPUKH-UHFFFAOYSA-N
MW437.45 g/mol
LogP3.52
Rot. Bonds6

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

5-[[2,6-difluoro-4-(2-methylindazol-4-yl)phenyl]methyl]-1-(2-methoxyethyl)-4H-pyrrolo[3,4-d]pyrazol-6-one (PubChem CID 146216712) has the molecular formula C23H21F2N5O2 and a molecular weight of 437.45 g/mol. Its IUPAC name is 5-[[2,6-difluoro-4-(2-methylindazol-4-yl)phenyl]methyl]-1-(2-methoxyethyl)-4H-pyrrolo[3,4-d]pyrazol-6-one.

Molecular Properties

Compound Name5-[[2,6-difluoro-4-(2-methylindazol-4-yl)phenyl]methyl]-1-(2-methoxyethyl)-4H-pyrrolo[3,4-d]pyrazol-6-one
PubChem CID146216712
Molecular FormulaC23H21F2N5O2
Molecular Weight437.45 g/mol
Exact Mass437.17
IUPAC Name5-[[2,6-difluoro-4-(2-methylindazol-4-yl)phenyl]methyl]-1-(2-methoxyethyl)-4H-pyrrolo[3,4-d]pyrazol-6-one
SMILESCOCCn1ncc2c1C(=O)N(Cc1c(F)cc(-c3cccc4nn(C)cc34)cc1F)C2
InChIInChI=1S/C23H21F2N5O2/c1-28-12-17-16(4-3-5-21(17)27-28)14-8-19(24)18(20(25)9-14)13-29-11-15-10-26-30(6-7-32-2)22(15)23(29)31/h3-5,8-10,12H,6-7,11,13H2,1-2H3
InChIKeyBZKHLAOFVSPUKH-UHFFFAOYSA-N
XLogP3.52
TPSA65.18 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.45
LogP ≤ 53.52
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-methylindazol-5-yl)phenyl]methyl]-1-(oxolan-2-ylmethyl)-4H-pyrrolo[3,4-d]pyrazol-6-one
CID 146216707
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]-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-(3-hydroxypropyl)-4H-pyrrolo[3,4-b]pyrrol-6-one
CID 146216739
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

Frequently Asked Questions

What is the IUPAC name of 5-[[2,6-difluoro-4-(2-methylindazol-4-yl)phenyl]methyl]-1-(2-methoxyethyl)-4H-pyrrolo[3,4-d]pyrazol-6-one?
The IUPAC name of 5-[[2,6-difluoro-4-(2-methylindazol-4-yl)phenyl]methyl]-1-(2-methoxyethyl)-4H-pyrrolo[3,4-d]pyrazol-6-one (CID 146216712) is 5-[[2,6-difluoro-4-(2-methylindazol-4-yl)phenyl]methyl]-1-(2-methoxyethyl)-4H-pyrrolo[3,4-d]pyrazol-6-one.
What is the SMILES notation for 5-[[2,6-difluoro-4-(2-methylindazol-4-yl)phenyl]methyl]-1-(2-methoxyethyl)-4H-pyrrolo[3,4-d]pyrazol-6-one?
The canonical SMILES for 5-[[2,6-difluoro-4-(2-methylindazol-4-yl)phenyl]methyl]-1-(2-methoxyethyl)-4H-pyrrolo[3,4-d]pyrazol-6-one is COCCn1ncc2c1C(=O)N(Cc1c(F)cc(-c3cccc4nn(C)cc34)cc1F)C2.
What is the InChIKey of 5-[[2,6-difluoro-4-(2-methylindazol-4-yl)phenyl]methyl]-1-(2-methoxyethyl)-4H-pyrrolo[3,4-d]pyrazol-6-one?
The InChIKey is BZKHLAOFVSPUKH-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21F2N5O2/c1-28-12-17-16(4-3-5-21(17)27-28)14-8-19(24)18(20(25)9-14)13-29-11-15-10-26-30(6-7-32-2)22(15)23(29)31/h3-5,8-10,12H,6-7,11,13H2,1-2H3.
What are the key properties of 5-[[2,6-difluoro-4-(2-methylindazol-4-yl)phenyl]methyl]-1-(2-methoxyethyl)-4H-pyrrolo[3,4-d]pyrazol-6-one?
5-[[2,6-difluoro-4-(2-methylindazol-4-yl)phenyl]methyl]-1-(2-methoxyethyl)-4H-pyrrolo[3,4-d]pyrazol-6-one has a molecular weight of 437.45 g/mol, XLogP of 3.52, 6 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-4-yl)phenyl]methyl]-1-(2-methoxyethyl)-4H-pyrrolo[3,4-d]pyrazol-6-one is sourced from PubChem (CID 146216712), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).