5-[[1-[(4-fluorophenyl)methyl]azetidin-3-yl]methyl]-3,4-dimethyl-1-phenyl-4H-pyrrolo[3,4-d]pyrazol-6-one

C24H25FN4O — CID 134801176

IUPAC5-[[1-[(4-fluorophenyl)methyl]azetidin-3-yl]methyl]-3,4-dimethyl-1-phenyl-4H-pyrrolo[3,4-d]pyrazol-6-one
SMILESCc1nn(-c2ccccc2)c2c1C(C)N(CC1CN(Cc3ccc(F)cc3)C1)C2=O
InChIInChI=1S/C24H25FN4O/c1-16-22-17(2)28(24(30)23(22)29(26-16)21-6-4-3-5-7-21)15-19-13-27(14-19)12-18-8-10-20(25)11-9-18/h3-11,17,19H,12-15H2,1-2H3
InChIKeyJFESECDWKGVIAE-UHFFFAOYSA-N
MW404.49 g/mol
LogP3.97
Rot. Bonds5

About 5-[[1-[(4-fluorophenyl)methyl]azetidin-3-yl]methyl]-3,4-dimethyl-1-phenyl-4H-pyrrolo[3,4-d]pyrazol-6-one

5-[[1-[(4-fluorophenyl)methyl]azetidin-3-yl]methyl]-3,4-dimethyl-1-phenyl-4H-pyrrolo[3,4-d]pyrazol-6-one (PubChem CID 134801176) has the molecular formula C24H25FN4O and a molecular weight of 404.49 g/mol. Its IUPAC name is 5-[[1-[(4-fluorophenyl)methyl]azetidin-3-yl]methyl]-3,4-dimethyl-1-phenyl-4H-pyrrolo[3,4-d]pyrazol-6-one.

Molecular Properties

Compound Name5-[[1-[(4-fluorophenyl)methyl]azetidin-3-yl]methyl]-3,4-dimethyl-1-phenyl-4H-pyrrolo[3,4-d]pyrazol-6-one
PubChem CID134801176
Molecular FormulaC24H25FN4O
Molecular Weight404.49 g/mol
Exact Mass404.20
IUPAC Name5-[[1-[(4-fluorophenyl)methyl]azetidin-3-yl]methyl]-3,4-dimethyl-1-phenyl-4H-pyrrolo[3,4-d]pyrazol-6-one
SMILESCc1nn(-c2ccccc2)c2c1C(C)N(CC1CN(Cc3ccc(F)cc3)C1)C2=O
InChIInChI=1S/C24H25FN4O/c1-16-22-17(2)28(24(30)23(22)29(26-16)21-6-4-3-5-7-21)15-19-13-27(14-19)12-18-8-10-20(25)11-9-18/h3-11,17,19H,12-15H2,1-2H3
InChIKeyJFESECDWKGVIAE-UHFFFAOYSA-N
XLogP3.97
TPSA41.37 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.49
LogP ≤ 53.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5-[[1-[(4-fluorophenyl)methyl]azetidin-3-yl]methyl]-3,4-dimethyl-1-phenyl-4H-pyrrolo[3,4-d]pyrazol-6-one?
The IUPAC name of 5-[[1-[(4-fluorophenyl)methyl]azetidin-3-yl]methyl]-3,4-dimethyl-1-phenyl-4H-pyrrolo[3,4-d]pyrazol-6-one (CID 134801176) is 5-[[1-[(4-fluorophenyl)methyl]azetidin-3-yl]methyl]-3,4-dimethyl-1-phenyl-4H-pyrrolo[3,4-d]pyrazol-6-one.
What is the SMILES notation for 5-[[1-[(4-fluorophenyl)methyl]azetidin-3-yl]methyl]-3,4-dimethyl-1-phenyl-4H-pyrrolo[3,4-d]pyrazol-6-one?
The canonical SMILES for 5-[[1-[(4-fluorophenyl)methyl]azetidin-3-yl]methyl]-3,4-dimethyl-1-phenyl-4H-pyrrolo[3,4-d]pyrazol-6-one is Cc1nn(-c2ccccc2)c2c1C(C)N(CC1CN(Cc3ccc(F)cc3)C1)C2=O.
What is the InChIKey of 5-[[1-[(4-fluorophenyl)methyl]azetidin-3-yl]methyl]-3,4-dimethyl-1-phenyl-4H-pyrrolo[3,4-d]pyrazol-6-one?
The InChIKey is JFESECDWKGVIAE-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H25FN4O/c1-16-22-17(2)28(24(30)23(22)29(26-16)21-6-4-3-5-7-21)15-19-13-27(14-19)12-18-8-10-20(25)11-9-18/h3-11,17,19H,12-15H2,1-2H3.
What are the key properties of 5-[[1-[(4-fluorophenyl)methyl]azetidin-3-yl]methyl]-3,4-dimethyl-1-phenyl-4H-pyrrolo[3,4-d]pyrazol-6-one?
5-[[1-[(4-fluorophenyl)methyl]azetidin-3-yl]methyl]-3,4-dimethyl-1-phenyl-4H-pyrrolo[3,4-d]pyrazol-6-one has a molecular weight of 404.49 g/mol, XLogP of 3.97, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[1-[(4-fluorophenyl)methyl]azetidin-3-yl]methyl]-3,4-dimethyl-1-phenyl-4H-pyrrolo[3,4-d]pyrazol-6-one is sourced from PubChem (CID 134801176), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).