5-[1-(4-fluorobenzoyl)pyrrolidin-3-yl]-3,4-dimethyl-1-phenyl-4H-pyrrolo[3,4-d]pyrazol-6-one

C24H23FN4O2 — CID 134800993

IUPAC5-[1-(4-fluorobenzoyl)pyrrolidin-3-yl]-3,4-dimethyl-1-phenyl-4H-pyrrolo[3,4-d]pyrazol-6-one
SMILESCc1nn(-c2ccccc2)c2c1C(C)N(C1CCN(C(=O)c3ccc(F)cc3)C1)C2=O
InChIInChI=1S/C24H23FN4O2/c1-15-21-16(2)28(24(31)22(21)29(26-15)19-6-4-3-5-7-19)20-12-13-27(14-20)23(30)17-8-10-18(25)11-9-17/h3-11,16,20H,12-14H2,1-2H3
InChIKeyBPIRHISSKHEDBN-UHFFFAOYSA-N
MW418.47 g/mol
LogP3.75
Rot. Bonds3

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

5-[1-(4-fluorobenzoyl)pyrrolidin-3-yl]-3,4-dimethyl-1-phenyl-4H-pyrrolo[3,4-d]pyrazol-6-one (PubChem CID 134800993) has the molecular formula C24H23FN4O2 and a molecular weight of 418.47 g/mol. Its IUPAC name is 5-[1-(4-fluorobenzoyl)pyrrolidin-3-yl]-3,4-dimethyl-1-phenyl-4H-pyrrolo[3,4-d]pyrazol-6-one.

Molecular Properties

Compound Name5-[1-(4-fluorobenzoyl)pyrrolidin-3-yl]-3,4-dimethyl-1-phenyl-4H-pyrrolo[3,4-d]pyrazol-6-one
PubChem CID134800993
Molecular FormulaC24H23FN4O2
Molecular Weight418.47 g/mol
Exact Mass418.18
IUPAC Name5-[1-(4-fluorobenzoyl)pyrrolidin-3-yl]-3,4-dimethyl-1-phenyl-4H-pyrrolo[3,4-d]pyrazol-6-one
SMILESCc1nn(-c2ccccc2)c2c1C(C)N(C1CCN(C(=O)c3ccc(F)cc3)C1)C2=O
InChIInChI=1S/C24H23FN4O2/c1-15-21-16(2)28(24(31)22(21)29(26-15)19-6-4-3-5-7-19)20-12-13-27(14-20)23(30)17-8-10-18(25)11-9-17/h3-11,16,20H,12-14H2,1-2H3
InChIKeyBPIRHISSKHEDBN-UHFFFAOYSA-N
XLogP3.75
TPSA58.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.47
LogP ≤ 53.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5-[1-(4-fluorobenzoyl)pyrrolidin-3-yl]-3,4-dimethyl-1-phenyl-4H-pyrrolo[3,4-d]pyrazol-6-one?
The IUPAC name of 5-[1-(4-fluorobenzoyl)pyrrolidin-3-yl]-3,4-dimethyl-1-phenyl-4H-pyrrolo[3,4-d]pyrazol-6-one (CID 134800993) is 5-[1-(4-fluorobenzoyl)pyrrolidin-3-yl]-3,4-dimethyl-1-phenyl-4H-pyrrolo[3,4-d]pyrazol-6-one.
What is the SMILES notation for 5-[1-(4-fluorobenzoyl)pyrrolidin-3-yl]-3,4-dimethyl-1-phenyl-4H-pyrrolo[3,4-d]pyrazol-6-one?
The canonical SMILES for 5-[1-(4-fluorobenzoyl)pyrrolidin-3-yl]-3,4-dimethyl-1-phenyl-4H-pyrrolo[3,4-d]pyrazol-6-one is Cc1nn(-c2ccccc2)c2c1C(C)N(C1CCN(C(=O)c3ccc(F)cc3)C1)C2=O.
What is the InChIKey of 5-[1-(4-fluorobenzoyl)pyrrolidin-3-yl]-3,4-dimethyl-1-phenyl-4H-pyrrolo[3,4-d]pyrazol-6-one?
The InChIKey is BPIRHISSKHEDBN-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H23FN4O2/c1-15-21-16(2)28(24(31)22(21)29(26-15)19-6-4-3-5-7-19)20-12-13-27(14-20)23(30)17-8-10-18(25)11-9-17/h3-11,16,20H,12-14H2,1-2H3.
What are the key properties of 5-[1-(4-fluorobenzoyl)pyrrolidin-3-yl]-3,4-dimethyl-1-phenyl-4H-pyrrolo[3,4-d]pyrazol-6-one?
5-[1-(4-fluorobenzoyl)pyrrolidin-3-yl]-3,4-dimethyl-1-phenyl-4H-pyrrolo[3,4-d]pyrazol-6-one has a molecular weight of 418.47 g/mol, XLogP of 3.75, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[1-(4-fluorobenzoyl)pyrrolidin-3-yl]-3,4-dimethyl-1-phenyl-4H-pyrrolo[3,4-d]pyrazol-6-one is sourced from PubChem (CID 134800993), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).