5-[1-[2-(4-fluorophenyl)acetyl]pyrrolidin-3-yl]-3-methyl-1-phenyl-4-propan-2-yl-4H-pyrrolo[3,4-d]pyrazol-6-one

C27H29FN4O2 — CID 134800801

IUPAC5-[1-[2-(4-fluorophenyl)acetyl]pyrrolidin-3-yl]-3-methyl-1-phenyl-4-propan-2-yl-4H-pyrrolo[3,4-d]pyrazol-6-one
SMILESCc1nn(-c2ccccc2)c2c1C(C(C)C)N(C1CCN(C(=O)Cc3ccc(F)cc3)C1)C2=O
InChIInChI=1S/C27H29FN4O2/c1-17(2)25-24-18(3)29-32(21-7-5-4-6-8-21)26(24)27(34)31(25)22-13-14-30(16-22)23(33)15-19-9-11-20(28)12-10-19/h4-12,17,22,25H,13-16H2,1-3H3
InChIKeyOXNPCUVFRSWQGF-UHFFFAOYSA-N
MW460.55 g/mol
LogP4.32
Rot. Bonds5

About 5-[1-[2-(4-fluorophenyl)acetyl]pyrrolidin-3-yl]-3-methyl-1-phenyl-4-propan-2-yl-4H-pyrrolo[3,4-d]pyrazol-6-one

5-[1-[2-(4-fluorophenyl)acetyl]pyrrolidin-3-yl]-3-methyl-1-phenyl-4-propan-2-yl-4H-pyrrolo[3,4-d]pyrazol-6-one (PubChem CID 134800801) has the molecular formula C27H29FN4O2 and a molecular weight of 460.55 g/mol. Its IUPAC name is 5-[1-[2-(4-fluorophenyl)acetyl]pyrrolidin-3-yl]-3-methyl-1-phenyl-4-propan-2-yl-4H-pyrrolo[3,4-d]pyrazol-6-one.

Molecular Properties

Compound Name5-[1-[2-(4-fluorophenyl)acetyl]pyrrolidin-3-yl]-3-methyl-1-phenyl-4-propan-2-yl-4H-pyrrolo[3,4-d]pyrazol-6-one
PubChem CID134800801
Molecular FormulaC27H29FN4O2
Molecular Weight460.55 g/mol
Exact Mass460.23
IUPAC Name5-[1-[2-(4-fluorophenyl)acetyl]pyrrolidin-3-yl]-3-methyl-1-phenyl-4-propan-2-yl-4H-pyrrolo[3,4-d]pyrazol-6-one
SMILESCc1nn(-c2ccccc2)c2c1C(C(C)C)N(C1CCN(C(=O)Cc3ccc(F)cc3)C1)C2=O
InChIInChI=1S/C27H29FN4O2/c1-17(2)25-24-18(3)29-32(21-7-5-4-6-8-21)26(24)27(34)31(25)22-13-14-30(16-22)23(33)15-19-9-11-20(28)12-10-19/h4-12,17,22,25H,13-16H2,1-3H3
InChIKeyOXNPCUVFRSWQGF-UHFFFAOYSA-N
XLogP4.32
TPSA58.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.55
LogP ≤ 54.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

5-[1-(cyclopentanecarbonyl)pyrrolidin-3-yl]-3-methyl-1-phenyl-4-propan-2-yl-4H-pyrrolo[3,4-d]pyrazol-6-one
CID 134803369
5-[1-(2,2-dimethylpropanoyl)piperidin-3-yl]-3-methyl-1-phenyl-4-propan-2-yl-4H-pyrrolo[3,4-d]pyrazol-6-one
CID 134803865
N,N-dimethyl-3-(3-methyl-6-oxo-1-phenyl-4-propan-2-yl-4H-pyrrolo[3,4-d]pyrazol-5-yl)azetidine-1-carboxamide
CID 134802646
5-[1-(2-chlorobenzoyl)azetidin-3-yl]-3-methyl-1-phenyl-4-propan-2-yl-4H-pyrrolo[3,4-d]pyrazol-6-one
CID 134803514
5-[1-(6-chloropyridine-3-carbonyl)piperidin-3-yl]-3-methyl-1-phenyl-4-propan-2-yl-4H-pyrrolo[3,4-d]pyrazol-6-one
CID 134803511
5-[1-(2-fluorobenzoyl)piperidin-3-yl]-3,4-dimethyl-1-phenyl-4H-pyrrolo[3,4-d]pyrazol-6-one
CID 134800810
CID 134801399
CID 134801399
2-[1-[2-(4-fluorophenyl)acetyl]piperidin-4-yl]isoindole-1,3-dione
CID 113082521
N-cyclopentyl-3-(4-cyclopropyl-3-methyl-6-oxo-1-phenyl-4H-pyrrolo[3,4-d]pyrazol-5-yl)pyrrolidine-1-carboxamide
CID 134802811
5-[1-(3-methoxybenzoyl)pyrrolidin-3-yl]-3,4-dimethyl-1-phenyl-4H-pyrrolo[3,4-d]pyrazol-6-one
CID 134801639
5-[1-[2-(4-fluorophenyl)acetyl]piperidin-3-yl]-2-methyl-4-phenyl-1,2,4-triazol-3-one
CID 90540954
2-(4-fluorophenyl)-1-(3-piperazin-1-ylpyrrolidin-1-yl)ethanone;hydrochloride
CID 120995454

Frequently Asked Questions

What is the IUPAC name of 5-[1-[2-(4-fluorophenyl)acetyl]pyrrolidin-3-yl]-3-methyl-1-phenyl-4-propan-2-yl-4H-pyrrolo[3,4-d]pyrazol-6-one?
The IUPAC name of 5-[1-[2-(4-fluorophenyl)acetyl]pyrrolidin-3-yl]-3-methyl-1-phenyl-4-propan-2-yl-4H-pyrrolo[3,4-d]pyrazol-6-one (CID 134800801) is 5-[1-[2-(4-fluorophenyl)acetyl]pyrrolidin-3-yl]-3-methyl-1-phenyl-4-propan-2-yl-4H-pyrrolo[3,4-d]pyrazol-6-one.
What is the SMILES notation for 5-[1-[2-(4-fluorophenyl)acetyl]pyrrolidin-3-yl]-3-methyl-1-phenyl-4-propan-2-yl-4H-pyrrolo[3,4-d]pyrazol-6-one?
The canonical SMILES for 5-[1-[2-(4-fluorophenyl)acetyl]pyrrolidin-3-yl]-3-methyl-1-phenyl-4-propan-2-yl-4H-pyrrolo[3,4-d]pyrazol-6-one is Cc1nn(-c2ccccc2)c2c1C(C(C)C)N(C1CCN(C(=O)Cc3ccc(F)cc3)C1)C2=O.
What is the InChIKey of 5-[1-[2-(4-fluorophenyl)acetyl]pyrrolidin-3-yl]-3-methyl-1-phenyl-4-propan-2-yl-4H-pyrrolo[3,4-d]pyrazol-6-one?
The InChIKey is OXNPCUVFRSWQGF-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H29FN4O2/c1-17(2)25-24-18(3)29-32(21-7-5-4-6-8-21)26(24)27(34)31(25)22-13-14-30(16-22)23(33)15-19-9-11-20(28)12-10-19/h4-12,17,22,25H,13-16H2,1-3H3.
What are the key properties of 5-[1-[2-(4-fluorophenyl)acetyl]pyrrolidin-3-yl]-3-methyl-1-phenyl-4-propan-2-yl-4H-pyrrolo[3,4-d]pyrazol-6-one?
5-[1-[2-(4-fluorophenyl)acetyl]pyrrolidin-3-yl]-3-methyl-1-phenyl-4-propan-2-yl-4H-pyrrolo[3,4-d]pyrazol-6-one has a molecular weight of 460.55 g/mol, XLogP of 4.32, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[1-[2-(4-fluorophenyl)acetyl]pyrrolidin-3-yl]-3-methyl-1-phenyl-4-propan-2-yl-4H-pyrrolo[3,4-d]pyrazol-6-one is sourced from PubChem (CID 134800801), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).