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

C26H27FN4O2 — CID 134801429

IUPAC5-[1-(4-fluorobenzoyl)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)c3ccc(F)cc3)C1)C2=O
InChIInChI=1S/C26H27FN4O2/c1-16(2)23-22-17(3)28-31(20-7-5-4-6-8-20)24(22)26(33)30(23)21-13-14-29(15-21)25(32)18-9-11-19(27)12-10-18/h4-12,16,21,23H,13-15H2,1-3H3
InChIKeyNJWUDFSYOQTPKC-UHFFFAOYSA-N
MW446.53 g/mol
LogP4.39
Rot. Bonds4

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

5-[1-(4-fluorobenzoyl)pyrrolidin-3-yl]-3-methyl-1-phenyl-4-propan-2-yl-4H-pyrrolo[3,4-d]pyrazol-6-one (PubChem CID 134801429) has the molecular formula C26H27FN4O2 and a molecular weight of 446.53 g/mol. Its IUPAC name is 5-[1-(4-fluorobenzoyl)pyrrolidin-3-yl]-3-methyl-1-phenyl-4-propan-2-yl-4H-pyrrolo[3,4-d]pyrazol-6-one.

Molecular Properties

Compound Name5-[1-(4-fluorobenzoyl)pyrrolidin-3-yl]-3-methyl-1-phenyl-4-propan-2-yl-4H-pyrrolo[3,4-d]pyrazol-6-one
PubChem CID134801429
Molecular FormulaC26H27FN4O2
Molecular Weight446.53 g/mol
Exact Mass446.21
IUPAC Name5-[1-(4-fluorobenzoyl)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)c3ccc(F)cc3)C1)C2=O
InChIInChI=1S/C26H27FN4O2/c1-16(2)23-22-17(3)28-31(20-7-5-4-6-8-20)24(22)26(33)30(23)21-13-14-29(15-21)25(32)18-9-11-19(27)12-10-18/h4-12,16,21,23H,13-15H2,1-3H3
InChIKeyNJWUDFSYOQTPKC-UHFFFAOYSA-N
XLogP4.39
TPSA58.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.53
LogP ≤ 54.39
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-methyl-1-phenyl-4-propan-2-yl-4H-pyrrolo[3,4-d]pyrazol-6-one?
The IUPAC name of 5-[1-(4-fluorobenzoyl)pyrrolidin-3-yl]-3-methyl-1-phenyl-4-propan-2-yl-4H-pyrrolo[3,4-d]pyrazol-6-one (CID 134801429) is 5-[1-(4-fluorobenzoyl)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-(4-fluorobenzoyl)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-(4-fluorobenzoyl)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)c3ccc(F)cc3)C1)C2=O.
What is the InChIKey of 5-[1-(4-fluorobenzoyl)pyrrolidin-3-yl]-3-methyl-1-phenyl-4-propan-2-yl-4H-pyrrolo[3,4-d]pyrazol-6-one?
The InChIKey is NJWUDFSYOQTPKC-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27FN4O2/c1-16(2)23-22-17(3)28-31(20-7-5-4-6-8-20)24(22)26(33)30(23)21-13-14-29(15-21)25(32)18-9-11-19(27)12-10-18/h4-12,16,21,23H,13-15H2,1-3H3.
What are the key properties of 5-[1-(4-fluorobenzoyl)pyrrolidin-3-yl]-3-methyl-1-phenyl-4-propan-2-yl-4H-pyrrolo[3,4-d]pyrazol-6-one?
5-[1-(4-fluorobenzoyl)pyrrolidin-3-yl]-3-methyl-1-phenyl-4-propan-2-yl-4H-pyrrolo[3,4-d]pyrazol-6-one has a molecular weight of 446.53 g/mol, XLogP of 4.39, 4 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-methyl-1-phenyl-4-propan-2-yl-4H-pyrrolo[3,4-d]pyrazol-6-one is sourced from PubChem (CID 134801429), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).