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

C23H22F2N4O2 — CID 146216708

IUPAC5-[[2,6-difluoro-4-(2-methyl-4-pyridinyl)phenyl]methyl]-1-(oxolan-2-ylmethyl)-4H-pyrrolo[3,4-d]pyrazol-6-one
SMILESCc1cc(-c2cc(F)c(CN3Cc4cnn(CC5CCCO5)c4C3=O)c(F)c2)ccn1
InChIInChI=1S/C23H22F2N4O2/c1-14-7-15(4-5-26-14)16-8-20(24)19(21(25)9-16)13-28-11-17-10-27-29(22(17)23(28)30)12-18-3-2-6-31-18/h4-5,7-10,18H,2-3,6,11-13H2,1H3
InChIKeyOQSRMTFFQUJQBK-UHFFFAOYSA-N
MW424.45 g/mol
LogP3.87
Rot. Bonds5

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

5-[[2,6-difluoro-4-(2-methyl-4-pyridinyl)phenyl]methyl]-1-(oxolan-2-ylmethyl)-4H-pyrrolo[3,4-d]pyrazol-6-one (PubChem CID 146216708) has the molecular formula C23H22F2N4O2 and a molecular weight of 424.45 g/mol. Its IUPAC name is 5-[[2,6-difluoro-4-(2-methyl-4-pyridinyl)phenyl]methyl]-1-(oxolan-2-ylmethyl)-4H-pyrrolo[3,4-d]pyrazol-6-one.

Molecular Properties

Compound Name5-[[2,6-difluoro-4-(2-methyl-4-pyridinyl)phenyl]methyl]-1-(oxolan-2-ylmethyl)-4H-pyrrolo[3,4-d]pyrazol-6-one
PubChem CID146216708
Molecular FormulaC23H22F2N4O2
Molecular Weight424.45 g/mol
Exact Mass424.17
IUPAC Name5-[[2,6-difluoro-4-(2-methyl-4-pyridinyl)phenyl]methyl]-1-(oxolan-2-ylmethyl)-4H-pyrrolo[3,4-d]pyrazol-6-one
SMILESCc1cc(-c2cc(F)c(CN3Cc4cnn(CC5CCCO5)c4C3=O)c(F)c2)ccn1
InChIInChI=1S/C23H22F2N4O2/c1-14-7-15(4-5-26-14)16-8-20(24)19(21(25)9-16)13-28-11-17-10-27-29(22(17)23(28)30)12-18-3-2-6-31-18/h4-5,7-10,18H,2-3,6,11-13H2,1H3
InChIKeyOQSRMTFFQUJQBK-UHFFFAOYSA-N
XLogP3.87
TPSA60.25 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.45
LogP ≤ 53.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5-[[2,6-difluoro-4-(2-methyl-4-pyridinyl)phenyl]methyl]-1-(oxolan-2-ylmethyl)-4H-pyrrolo[3,4-d]pyrazol-6-one?
The IUPAC name of 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) is 5-[[2,6-difluoro-4-(2-methyl-4-pyridinyl)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-methyl-4-pyridinyl)phenyl]methyl]-1-(oxolan-2-ylmethyl)-4H-pyrrolo[3,4-d]pyrazol-6-one?
The canonical SMILES for 5-[[2,6-difluoro-4-(2-methyl-4-pyridinyl)phenyl]methyl]-1-(oxolan-2-ylmethyl)-4H-pyrrolo[3,4-d]pyrazol-6-one is Cc1cc(-c2cc(F)c(CN3Cc4cnn(CC5CCCO5)c4C3=O)c(F)c2)ccn1.
What is the InChIKey of 5-[[2,6-difluoro-4-(2-methyl-4-pyridinyl)phenyl]methyl]-1-(oxolan-2-ylmethyl)-4H-pyrrolo[3,4-d]pyrazol-6-one?
The InChIKey is OQSRMTFFQUJQBK-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22F2N4O2/c1-14-7-15(4-5-26-14)16-8-20(24)19(21(25)9-16)13-28-11-17-10-27-29(22(17)23(28)30)12-18-3-2-6-31-18/h4-5,7-10,18H,2-3,6,11-13H2,1H3.
What are the key properties of 5-[[2,6-difluoro-4-(2-methyl-4-pyridinyl)phenyl]methyl]-1-(oxolan-2-ylmethyl)-4H-pyrrolo[3,4-d]pyrazol-6-one?
5-[[2,6-difluoro-4-(2-methyl-4-pyridinyl)phenyl]methyl]-1-(oxolan-2-ylmethyl)-4H-pyrrolo[3,4-d]pyrazol-6-one has a molecular weight of 424.45 g/mol, XLogP of 3.87, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[2,6-difluoro-4-(2-methyl-4-pyridinyl)phenyl]methyl]-1-(oxolan-2-ylmethyl)-4H-pyrrolo[3,4-d]pyrazol-6-one is sourced from PubChem (CID 146216708), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).