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

C22H23F2N5O2 — CID 146216756

IUPAC5-[[4-(1,3-dimethylpyrazol-4-yl)-2,6-difluorophenyl]methyl]-1-(oxolan-2-ylmethyl)-4H-pyrrolo[3,4-d]pyrazol-6-one
SMILESCc1nn(C)cc1-c1cc(F)c(CN2Cc3cnn(CC4CCCO4)c3C2=O)c(F)c1
InChIInChI=1S/C22H23F2N5O2/c1-13-17(11-27(2)26-13)14-6-19(23)18(20(24)7-14)12-28-9-15-8-25-29(21(15)22(28)30)10-16-4-3-5-31-16/h6-8,11,16H,3-5,9-10,12H2,1-2H3
InChIKeyOLQTXXVOIDWOGY-UHFFFAOYSA-N
MW427.46 g/mol
LogP3.21
Rot. Bonds5

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

5-[[4-(1,3-dimethylpyrazol-4-yl)-2,6-difluorophenyl]methyl]-1-(oxolan-2-ylmethyl)-4H-pyrrolo[3,4-d]pyrazol-6-one (PubChem CID 146216756) has the molecular formula C22H23F2N5O2 and a molecular weight of 427.46 g/mol. Its IUPAC name is 5-[[4-(1,3-dimethylpyrazol-4-yl)-2,6-difluorophenyl]methyl]-1-(oxolan-2-ylmethyl)-4H-pyrrolo[3,4-d]pyrazol-6-one.

Molecular Properties

Compound Name5-[[4-(1,3-dimethylpyrazol-4-yl)-2,6-difluorophenyl]methyl]-1-(oxolan-2-ylmethyl)-4H-pyrrolo[3,4-d]pyrazol-6-one
PubChem CID146216756
Molecular FormulaC22H23F2N5O2
Molecular Weight427.46 g/mol
Exact Mass427.18
IUPAC Name5-[[4-(1,3-dimethylpyrazol-4-yl)-2,6-difluorophenyl]methyl]-1-(oxolan-2-ylmethyl)-4H-pyrrolo[3,4-d]pyrazol-6-one
SMILESCc1nn(C)cc1-c1cc(F)c(CN2Cc3cnn(CC4CCCO4)c3C2=O)c(F)c1
InChIInChI=1S/C22H23F2N5O2/c1-13-17(11-27(2)26-13)14-6-19(23)18(20(24)7-14)12-28-9-15-8-25-29(21(15)22(28)30)10-16-4-3-5-31-16/h6-8,11,16H,3-5,9-10,12H2,1-2H3
InChIKeyOLQTXXVOIDWOGY-UHFFFAOYSA-N
XLogP3.21
TPSA65.18 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.46
LogP ≤ 53.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

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]-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-(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-(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
1-(4-fluorophenyl)-N-[1-(oxolan-2-ylmethyl)pyrazol-4-yl]-5,6-dihydro-4H-cyclopenta[d]pyrazole-3-carboxamide
CID 45906318
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
5-[[2,6-difluoro-4-(2-methylindazol-5-yl)phenyl]methyl]-1-(oxolan-2-ylmethyl)-4H-pyrrolo[3,4-b]pyrrol-6-one
CID 146216718
5-[[2,6-difluoro-4-(2-methylindazol-4-yl)phenyl]methyl]-2-(2-methoxyethyl)-4H-pyrrolo[3,4-c]pyrazol-6-one
CID 146216745
5-[[2,6-difluoro-4-(1-methylpyrazol-4-yl)phenyl]methyl]-1-(oxolan-2-ylmethyl)-4H-pyrrolo[3,4-b]pyrrol-6-one
CID 146216776

Frequently Asked Questions

What is the IUPAC name of 5-[[4-(1,3-dimethylpyrazol-4-yl)-2,6-difluorophenyl]methyl]-1-(oxolan-2-ylmethyl)-4H-pyrrolo[3,4-d]pyrazol-6-one?
The IUPAC name of 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) is 5-[[4-(1,3-dimethylpyrazol-4-yl)-2,6-difluorophenyl]methyl]-1-(oxolan-2-ylmethyl)-4H-pyrrolo[3,4-d]pyrazol-6-one.
What is the SMILES notation for 5-[[4-(1,3-dimethylpyrazol-4-yl)-2,6-difluorophenyl]methyl]-1-(oxolan-2-ylmethyl)-4H-pyrrolo[3,4-d]pyrazol-6-one?
The canonical SMILES for 5-[[4-(1,3-dimethylpyrazol-4-yl)-2,6-difluorophenyl]methyl]-1-(oxolan-2-ylmethyl)-4H-pyrrolo[3,4-d]pyrazol-6-one is Cc1nn(C)cc1-c1cc(F)c(CN2Cc3cnn(CC4CCCO4)c3C2=O)c(F)c1.
What is the InChIKey of 5-[[4-(1,3-dimethylpyrazol-4-yl)-2,6-difluorophenyl]methyl]-1-(oxolan-2-ylmethyl)-4H-pyrrolo[3,4-d]pyrazol-6-one?
The InChIKey is OLQTXXVOIDWOGY-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23F2N5O2/c1-13-17(11-27(2)26-13)14-6-19(23)18(20(24)7-14)12-28-9-15-8-25-29(21(15)22(28)30)10-16-4-3-5-31-16/h6-8,11,16H,3-5,9-10,12H2,1-2H3.
What are the key properties of 5-[[4-(1,3-dimethylpyrazol-4-yl)-2,6-difluorophenyl]methyl]-1-(oxolan-2-ylmethyl)-4H-pyrrolo[3,4-d]pyrazol-6-one?
5-[[4-(1,3-dimethylpyrazol-4-yl)-2,6-difluorophenyl]methyl]-1-(oxolan-2-ylmethyl)-4H-pyrrolo[3,4-d]pyrazol-6-one has a molecular weight of 427.46 g/mol, XLogP of 3.21, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[4-(1,3-dimethylpyrazol-4-yl)-2,6-difluorophenyl]methyl]-1-(oxolan-2-ylmethyl)-4H-pyrrolo[3,4-d]pyrazol-6-one is sourced from PubChem (CID 146216756), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).