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

C24H21F3N4O2 — CID 134801958

IUPAC3,4-dimethyl-1-phenyl-5-[1-[4-(trifluoromethyl)benzoyl]azetidin-3-yl]-4H-pyrrolo[3,4-d]pyrazol-6-one
SMILESCc1nn(-c2ccccc2)c2c1C(C)N(C1CN(C(=O)c3ccc(C(F)(F)F)cc3)C1)C2=O
InChIInChI=1S/C24H21F3N4O2/c1-14-20-15(2)30(23(33)21(20)31(28-14)18-6-4-3-5-7-18)19-12-29(13-19)22(32)16-8-10-17(11-9-16)24(25,26)27/h3-11,15,19H,12-13H2,1-2H3
InChIKeyIVODGIFSKDKQOM-UHFFFAOYSA-N
MW454.45 g/mol
LogP4.24
Rot. Bonds3

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

3,4-dimethyl-1-phenyl-5-[1-[4-(trifluoromethyl)benzoyl]azetidin-3-yl]-4H-pyrrolo[3,4-d]pyrazol-6-one (PubChem CID 134801958) has the molecular formula C24H21F3N4O2 and a molecular weight of 454.45 g/mol. Its IUPAC name is 3,4-dimethyl-1-phenyl-5-[1-[4-(trifluoromethyl)benzoyl]azetidin-3-yl]-4H-pyrrolo[3,4-d]pyrazol-6-one.

Molecular Properties

Compound Name3,4-dimethyl-1-phenyl-5-[1-[4-(trifluoromethyl)benzoyl]azetidin-3-yl]-4H-pyrrolo[3,4-d]pyrazol-6-one
PubChem CID134801958
Molecular FormulaC24H21F3N4O2
Molecular Weight454.45 g/mol
Exact Mass454.16
IUPAC Name3,4-dimethyl-1-phenyl-5-[1-[4-(trifluoromethyl)benzoyl]azetidin-3-yl]-4H-pyrrolo[3,4-d]pyrazol-6-one
SMILESCc1nn(-c2ccccc2)c2c1C(C)N(C1CN(C(=O)c3ccc(C(F)(F)F)cc3)C1)C2=O
InChIInChI=1S/C24H21F3N4O2/c1-14-20-15(2)30(23(33)21(20)31(28-14)18-6-4-3-5-7-18)19-12-29(13-19)22(32)16-8-10-17(11-9-16)24(25,26)27/h3-11,15,19H,12-13H2,1-2H3
InChIKeyIVODGIFSKDKQOM-UHFFFAOYSA-N
XLogP4.24
TPSA58.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.45
LogP ≤ 54.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3,4-dimethyl-1-phenyl-5-[1-[4-(trifluoromethyl)benzoyl]azetidin-3-yl]-4H-pyrrolo[3,4-d]pyrazol-6-one?
The IUPAC name of 3,4-dimethyl-1-phenyl-5-[1-[4-(trifluoromethyl)benzoyl]azetidin-3-yl]-4H-pyrrolo[3,4-d]pyrazol-6-one (CID 134801958) is 3,4-dimethyl-1-phenyl-5-[1-[4-(trifluoromethyl)benzoyl]azetidin-3-yl]-4H-pyrrolo[3,4-d]pyrazol-6-one.
What is the SMILES notation for 3,4-dimethyl-1-phenyl-5-[1-[4-(trifluoromethyl)benzoyl]azetidin-3-yl]-4H-pyrrolo[3,4-d]pyrazol-6-one?
The canonical SMILES for 3,4-dimethyl-1-phenyl-5-[1-[4-(trifluoromethyl)benzoyl]azetidin-3-yl]-4H-pyrrolo[3,4-d]pyrazol-6-one is Cc1nn(-c2ccccc2)c2c1C(C)N(C1CN(C(=O)c3ccc(C(F)(F)F)cc3)C1)C2=O.
What is the InChIKey of 3,4-dimethyl-1-phenyl-5-[1-[4-(trifluoromethyl)benzoyl]azetidin-3-yl]-4H-pyrrolo[3,4-d]pyrazol-6-one?
The InChIKey is IVODGIFSKDKQOM-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H21F3N4O2/c1-14-20-15(2)30(23(33)21(20)31(28-14)18-6-4-3-5-7-18)19-12-29(13-19)22(32)16-8-10-17(11-9-16)24(25,26)27/h3-11,15,19H,12-13H2,1-2H3.
What are the key properties of 3,4-dimethyl-1-phenyl-5-[1-[4-(trifluoromethyl)benzoyl]azetidin-3-yl]-4H-pyrrolo[3,4-d]pyrazol-6-one?
3,4-dimethyl-1-phenyl-5-[1-[4-(trifluoromethyl)benzoyl]azetidin-3-yl]-4H-pyrrolo[3,4-d]pyrazol-6-one has a molecular weight of 454.45 g/mol, XLogP of 4.24, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4-dimethyl-1-phenyl-5-[1-[4-(trifluoromethyl)benzoyl]azetidin-3-yl]-4H-pyrrolo[3,4-d]pyrazol-6-one is sourced from PubChem (CID 134801958), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).