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

C22H19F2N5O2 — CID 146216732

IUPAC5-[[2,6-difluoro-4-(2-methylindazol-4-yl)phenyl]methyl]-1-(2-hydroxyethyl)-4H-pyrrolo[3,4-d]pyrazol-6-one
SMILESCn1cc2c(-c3cc(F)c(CN4Cc5cnn(CCO)c5C4=O)c(F)c3)cccc2n1
InChIInChI=1S/C22H19F2N5O2/c1-27-11-16-15(3-2-4-20(16)26-27)13-7-18(23)17(19(24)8-13)12-28-10-14-9-25-29(5-6-30)21(14)22(28)31/h2-4,7-9,11,30H,5-6,10,12H2,1H3
InChIKeySPPXRJDHKSTFLG-UHFFFAOYSA-N
MW423.42 g/mol
LogP2.86
Rot. Bonds5

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

5-[[2,6-difluoro-4-(2-methylindazol-4-yl)phenyl]methyl]-1-(2-hydroxyethyl)-4H-pyrrolo[3,4-d]pyrazol-6-one (PubChem CID 146216732) has the molecular formula C22H19F2N5O2 and a molecular weight of 423.42 g/mol. Its IUPAC name is 5-[[2,6-difluoro-4-(2-methylindazol-4-yl)phenyl]methyl]-1-(2-hydroxyethyl)-4H-pyrrolo[3,4-d]pyrazol-6-one.

Molecular Properties

Compound Name5-[[2,6-difluoro-4-(2-methylindazol-4-yl)phenyl]methyl]-1-(2-hydroxyethyl)-4H-pyrrolo[3,4-d]pyrazol-6-one
PubChem CID146216732
Molecular FormulaC22H19F2N5O2
Molecular Weight423.42 g/mol
Exact Mass423.15
IUPAC Name5-[[2,6-difluoro-4-(2-methylindazol-4-yl)phenyl]methyl]-1-(2-hydroxyethyl)-4H-pyrrolo[3,4-d]pyrazol-6-one
SMILESCn1cc2c(-c3cc(F)c(CN4Cc5cnn(CCO)c5C4=O)c(F)c3)cccc2n1
InChIInChI=1S/C22H19F2N5O2/c1-27-11-16-15(3-2-4-20(16)26-27)13-7-18(23)17(19(24)8-13)12-28-10-14-9-25-29(5-6-30)21(14)22(28)31/h2-4,7-9,11,30H,5-6,10,12H2,1H3
InChIKeySPPXRJDHKSTFLG-UHFFFAOYSA-N
XLogP2.86
TPSA76.18 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.42
LogP ≤ 52.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 5-[[2,6-difluoro-4-(2-methylindazol-4-yl)phenyl]methyl]-1-(2-hydroxyethyl)-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-hydroxyethyl)-4H-pyrrolo[3,4-d]pyrazol-6-one (CID 146216732) is 5-[[2,6-difluoro-4-(2-methylindazol-4-yl)phenyl]methyl]-1-(2-hydroxyethyl)-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-hydroxyethyl)-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-hydroxyethyl)-4H-pyrrolo[3,4-d]pyrazol-6-one is Cn1cc2c(-c3cc(F)c(CN4Cc5cnn(CCO)c5C4=O)c(F)c3)cccc2n1.
What is the InChIKey of 5-[[2,6-difluoro-4-(2-methylindazol-4-yl)phenyl]methyl]-1-(2-hydroxyethyl)-4H-pyrrolo[3,4-d]pyrazol-6-one?
The InChIKey is SPPXRJDHKSTFLG-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19F2N5O2/c1-27-11-16-15(3-2-4-20(16)26-27)13-7-18(23)17(19(24)8-13)12-28-10-14-9-25-29(5-6-30)21(14)22(28)31/h2-4,7-9,11,30H,5-6,10,12H2,1H3.
What are the key properties of 5-[[2,6-difluoro-4-(2-methylindazol-4-yl)phenyl]methyl]-1-(2-hydroxyethyl)-4H-pyrrolo[3,4-d]pyrazol-6-one?
5-[[2,6-difluoro-4-(2-methylindazol-4-yl)phenyl]methyl]-1-(2-hydroxyethyl)-4H-pyrrolo[3,4-d]pyrazol-6-one has a molecular weight of 423.42 g/mol, XLogP of 2.86, 5 rotatable bonds, 1 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-hydroxyethyl)-4H-pyrrolo[3,4-d]pyrazol-6-one is sourced from PubChem (CID 146216732), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).