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

C21H21F2N5O2 — CID 146216703

IUPAC5-[[2,6-difluoro-4-(1-methylpyrazol-4-yl)phenyl]methyl]-2-(oxolan-2-ylmethyl)-4H-pyrrolo[3,4-c]pyrazol-6-one
SMILESCn1cc(-c2cc(F)c(CN3Cc4cn(CC5CCCO5)nc4C3=O)c(F)c2)cn1
InChIInChI=1S/C21H21F2N5O2/c1-26-8-14(7-24-26)13-5-18(22)17(19(23)6-13)12-27-9-15-10-28(25-20(15)21(27)29)11-16-3-2-4-30-16/h5-8,10,16H,2-4,9,11-12H2,1H3
InChIKeyFZGNELFRAITONE-UHFFFAOYSA-N
MW413.43 g/mol
LogP2.90
Rot. Bonds5

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

5-[[2,6-difluoro-4-(1-methylpyrazol-4-yl)phenyl]methyl]-2-(oxolan-2-ylmethyl)-4H-pyrrolo[3,4-c]pyrazol-6-one (PubChem CID 146216703) has the molecular formula C21H21F2N5O2 and a molecular weight of 413.43 g/mol. Its IUPAC name is 5-[[2,6-difluoro-4-(1-methylpyrazol-4-yl)phenyl]methyl]-2-(oxolan-2-ylmethyl)-4H-pyrrolo[3,4-c]pyrazol-6-one.

Molecular Properties

Compound Name5-[[2,6-difluoro-4-(1-methylpyrazol-4-yl)phenyl]methyl]-2-(oxolan-2-ylmethyl)-4H-pyrrolo[3,4-c]pyrazol-6-one
PubChem CID146216703
Molecular FormulaC21H21F2N5O2
Molecular Weight413.43 g/mol
Exact Mass413.17
IUPAC Name5-[[2,6-difluoro-4-(1-methylpyrazol-4-yl)phenyl]methyl]-2-(oxolan-2-ylmethyl)-4H-pyrrolo[3,4-c]pyrazol-6-one
SMILESCn1cc(-c2cc(F)c(CN3Cc4cn(CC5CCCO5)nc4C3=O)c(F)c2)cn1
InChIInChI=1S/C21H21F2N5O2/c1-26-8-14(7-24-26)13-5-18(22)17(19(23)6-13)12-27-9-15-10-28(25-20(15)21(27)29)11-16-3-2-4-30-16/h5-8,10,16H,2-4,9,11-12H2,1H3
InChIKeyFZGNELFRAITONE-UHFFFAOYSA-N
XLogP2.90
TPSA65.18 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.43
LogP ≤ 52.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 5-[[2,6-difluoro-4-(1-methylpyrazol-4-yl)phenyl]methyl]-2-(oxolan-2-ylmethyl)-4H-pyrrolo[3,4-c]pyrazol-6-one?
The IUPAC name of 5-[[2,6-difluoro-4-(1-methylpyrazol-4-yl)phenyl]methyl]-2-(oxolan-2-ylmethyl)-4H-pyrrolo[3,4-c]pyrazol-6-one (CID 146216703) is 5-[[2,6-difluoro-4-(1-methylpyrazol-4-yl)phenyl]methyl]-2-(oxolan-2-ylmethyl)-4H-pyrrolo[3,4-c]pyrazol-6-one.
What is the SMILES notation for 5-[[2,6-difluoro-4-(1-methylpyrazol-4-yl)phenyl]methyl]-2-(oxolan-2-ylmethyl)-4H-pyrrolo[3,4-c]pyrazol-6-one?
The canonical SMILES for 5-[[2,6-difluoro-4-(1-methylpyrazol-4-yl)phenyl]methyl]-2-(oxolan-2-ylmethyl)-4H-pyrrolo[3,4-c]pyrazol-6-one is Cn1cc(-c2cc(F)c(CN3Cc4cn(CC5CCCO5)nc4C3=O)c(F)c2)cn1.
What is the InChIKey of 5-[[2,6-difluoro-4-(1-methylpyrazol-4-yl)phenyl]methyl]-2-(oxolan-2-ylmethyl)-4H-pyrrolo[3,4-c]pyrazol-6-one?
The InChIKey is FZGNELFRAITONE-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21F2N5O2/c1-26-8-14(7-24-26)13-5-18(22)17(19(23)6-13)12-27-9-15-10-28(25-20(15)21(27)29)11-16-3-2-4-30-16/h5-8,10,16H,2-4,9,11-12H2,1H3.
What are the key properties of 5-[[2,6-difluoro-4-(1-methylpyrazol-4-yl)phenyl]methyl]-2-(oxolan-2-ylmethyl)-4H-pyrrolo[3,4-c]pyrazol-6-one?
5-[[2,6-difluoro-4-(1-methylpyrazol-4-yl)phenyl]methyl]-2-(oxolan-2-ylmethyl)-4H-pyrrolo[3,4-c]pyrazol-6-one has a molecular weight of 413.43 g/mol, XLogP of 2.90, 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-(1-methylpyrazol-4-yl)phenyl]methyl]-2-(oxolan-2-ylmethyl)-4H-pyrrolo[3,4-c]pyrazol-6-one is sourced from PubChem (CID 146216703), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).