[2-[(3-methyloxetan-3-yl)methoxy]-5-methylsulfonylphenyl]-(2-phenyl-4,6-dihydropyrrolo[3,4-c]pyrazol-5-yl)methanone

C24H25N3O5S — CID 118479441

IUPAC[2-[(3-methyloxetan-3-yl)methoxy]-5-methylsulfonylphenyl]-(2-phenyl-4,6-dihydropyrrolo[3,4-c]pyrazol-5-yl)methanone
SMILESCC1(COc2ccc(S(C)(=O)=O)cc2C(=O)N2Cc3cn(-c4ccccc4)nc3C2)COC1
InChIInChI=1S/C24H25N3O5S/c1-24(14-31-15-24)16-32-22-9-8-19(33(2,29)30)10-20(22)23(28)26-11-17-12-27(25-21(17)13-26)18-6-4-3-5-7-18/h3-10,12H,11,13-16H2,1-2H3
InChIKeyPKGNLDSVPGKQDB-UHFFFAOYSA-N
MW467.55 g/mol
LogP2.85
Rot. Bonds6

About [2-[(3-methyloxetan-3-yl)methoxy]-5-methylsulfonylphenyl]-(2-phenyl-4,6-dihydropyrrolo[3,4-c]pyrazol-5-yl)methanone

[2-[(3-methyloxetan-3-yl)methoxy]-5-methylsulfonylphenyl]-(2-phenyl-4,6-dihydropyrrolo[3,4-c]pyrazol-5-yl)methanone (PubChem CID 118479441) has the molecular formula C24H25N3O5S and a molecular weight of 467.55 g/mol. Its IUPAC name is [2-[(3-methyloxetan-3-yl)methoxy]-5-methylsulfonylphenyl]-(2-phenyl-4,6-dihydropyrrolo[3,4-c]pyrazol-5-yl)methanone.

Molecular Properties

Compound Name[2-[(3-methyloxetan-3-yl)methoxy]-5-methylsulfonylphenyl]-(2-phenyl-4,6-dihydropyrrolo[3,4-c]pyrazol-5-yl)methanone
PubChem CID118479441
Molecular FormulaC24H25N3O5S
Molecular Weight467.55 g/mol
Exact Mass467.15
IUPAC Name[2-[(3-methyloxetan-3-yl)methoxy]-5-methylsulfonylphenyl]-(2-phenyl-4,6-dihydropyrrolo[3,4-c]pyrazol-5-yl)methanone
SMILESCC1(COc2ccc(S(C)(=O)=O)cc2C(=O)N2Cc3cn(-c4ccccc4)nc3C2)COC1
InChIInChI=1S/C24H25N3O5S/c1-24(14-31-15-24)16-32-22-9-8-19(33(2,29)30)10-20(22)23(28)26-11-17-12-27(25-21(17)13-26)18-6-4-3-5-7-18/h3-10,12H,11,13-16H2,1-2H3
InChIKeyPKGNLDSVPGKQDB-UHFFFAOYSA-N
XLogP2.85
TPSA90.73 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500467.55
LogP ≤ 52.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of [2-[(3-methyloxetan-3-yl)methoxy]-5-methylsulfonylphenyl]-(2-phenyl-4,6-dihydropyrrolo[3,4-c]pyrazol-5-yl)methanone?
The IUPAC name of [2-[(3-methyloxetan-3-yl)methoxy]-5-methylsulfonylphenyl]-(2-phenyl-4,6-dihydropyrrolo[3,4-c]pyrazol-5-yl)methanone (CID 118479441) is [2-[(3-methyloxetan-3-yl)methoxy]-5-methylsulfonylphenyl]-(2-phenyl-4,6-dihydropyrrolo[3,4-c]pyrazol-5-yl)methanone.
What is the SMILES notation for [2-[(3-methyloxetan-3-yl)methoxy]-5-methylsulfonylphenyl]-(2-phenyl-4,6-dihydropyrrolo[3,4-c]pyrazol-5-yl)methanone?
The canonical SMILES for [2-[(3-methyloxetan-3-yl)methoxy]-5-methylsulfonylphenyl]-(2-phenyl-4,6-dihydropyrrolo[3,4-c]pyrazol-5-yl)methanone is CC1(COc2ccc(S(C)(=O)=O)cc2C(=O)N2Cc3cn(-c4ccccc4)nc3C2)COC1.
What is the InChIKey of [2-[(3-methyloxetan-3-yl)methoxy]-5-methylsulfonylphenyl]-(2-phenyl-4,6-dihydropyrrolo[3,4-c]pyrazol-5-yl)methanone?
The InChIKey is PKGNLDSVPGKQDB-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H25N3O5S/c1-24(14-31-15-24)16-32-22-9-8-19(33(2,29)30)10-20(22)23(28)26-11-17-12-27(25-21(17)13-26)18-6-4-3-5-7-18/h3-10,12H,11,13-16H2,1-2H3.
What are the key properties of [2-[(3-methyloxetan-3-yl)methoxy]-5-methylsulfonylphenyl]-(2-phenyl-4,6-dihydropyrrolo[3,4-c]pyrazol-5-yl)methanone?
[2-[(3-methyloxetan-3-yl)methoxy]-5-methylsulfonylphenyl]-(2-phenyl-4,6-dihydropyrrolo[3,4-c]pyrazol-5-yl)methanone has a molecular weight of 467.55 g/mol, XLogP of 2.85, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(3-methyloxetan-3-yl)methoxy]-5-methylsulfonylphenyl]-(2-phenyl-4,6-dihydropyrrolo[3,4-c]pyrazol-5-yl)methanone is sourced from PubChem (CID 118479441), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).