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

C27H29FN4O2 — CID 134801906

IUPAC5-[1-(2-fluorobenzoyl)piperidin-4-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)c3ccccc3F)CC1)C2=O
InChIInChI=1S/C27H29FN4O2/c1-17(2)24-23-18(3)29-32(20-9-5-4-6-10-20)25(23)27(34)31(24)19-13-15-30(16-14-19)26(33)21-11-7-8-12-22(21)28/h4-12,17,19,24H,13-16H2,1-3H3
InChIKeyUIMAVCXILWHPEK-UHFFFAOYSA-N
MW460.55 g/mol
LogP4.78
Rot. Bonds4

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

5-[1-(2-fluorobenzoyl)piperidin-4-yl]-3-methyl-1-phenyl-4-propan-2-yl-4H-pyrrolo[3,4-d]pyrazol-6-one (PubChem CID 134801906) has the molecular formula C27H29FN4O2 and a molecular weight of 460.55 g/mol. Its IUPAC name is 5-[1-(2-fluorobenzoyl)piperidin-4-yl]-3-methyl-1-phenyl-4-propan-2-yl-4H-pyrrolo[3,4-d]pyrazol-6-one.

Molecular Properties

Compound Name5-[1-(2-fluorobenzoyl)piperidin-4-yl]-3-methyl-1-phenyl-4-propan-2-yl-4H-pyrrolo[3,4-d]pyrazol-6-one
PubChem CID134801906
Molecular FormulaC27H29FN4O2
Molecular Weight460.55 g/mol
Exact Mass460.23
IUPAC Name5-[1-(2-fluorobenzoyl)piperidin-4-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)c3ccccc3F)CC1)C2=O
InChIInChI=1S/C27H29FN4O2/c1-17(2)24-23-18(3)29-32(20-9-5-4-6-10-20)25(23)27(34)31(24)19-13-15-30(16-14-19)26(33)21-11-7-8-12-22(21)28/h4-12,17,19,24H,13-16H2,1-3H3
InChIKeyUIMAVCXILWHPEK-UHFFFAOYSA-N
XLogP4.78
TPSA58.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.55
LogP ≤ 54.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5-[1-(2-fluorobenzoyl)piperidin-4-yl]-3-methyl-1-phenyl-4-propan-2-yl-4H-pyrrolo[3,4-d]pyrazol-6-one?
The IUPAC name of 5-[1-(2-fluorobenzoyl)piperidin-4-yl]-3-methyl-1-phenyl-4-propan-2-yl-4H-pyrrolo[3,4-d]pyrazol-6-one (CID 134801906) is 5-[1-(2-fluorobenzoyl)piperidin-4-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-fluorobenzoyl)piperidin-4-yl]-3-methyl-1-phenyl-4-propan-2-yl-4H-pyrrolo[3,4-d]pyrazol-6-one?
The canonical SMILES for 5-[1-(2-fluorobenzoyl)piperidin-4-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)c3ccccc3F)CC1)C2=O.
What is the InChIKey of 5-[1-(2-fluorobenzoyl)piperidin-4-yl]-3-methyl-1-phenyl-4-propan-2-yl-4H-pyrrolo[3,4-d]pyrazol-6-one?
The InChIKey is UIMAVCXILWHPEK-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H29FN4O2/c1-17(2)24-23-18(3)29-32(20-9-5-4-6-10-20)25(23)27(34)31(24)19-13-15-30(16-14-19)26(33)21-11-7-8-12-22(21)28/h4-12,17,19,24H,13-16H2,1-3H3.
What are the key properties of 5-[1-(2-fluorobenzoyl)piperidin-4-yl]-3-methyl-1-phenyl-4-propan-2-yl-4H-pyrrolo[3,4-d]pyrazol-6-one?
5-[1-(2-fluorobenzoyl)piperidin-4-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 4.78, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[1-(2-fluorobenzoyl)piperidin-4-yl]-3-methyl-1-phenyl-4-propan-2-yl-4H-pyrrolo[3,4-d]pyrazol-6-one is sourced from PubChem (CID 134801906), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).