ethane;[2-(2-fluoro-5-methylphenyl)-4,6-dihydropyrrolo[3,4-c]pyrazol-5-yl]-(5-methylsulfonyl-2-propan-2-yloxyphenyl)methanone

C25H30FN3O4S — CID 144952183

IUPACethane;[2-(2-fluoro-5-methylphenyl)-4,6-dihydropyrrolo[3,4-c]pyrazol-5-yl]-(5-methylsulfonyl-2-propan-2-yloxyphenyl)methanone
SMILESCC.Cc1ccc(F)c(-n2cc3c(n2)CN(C(=O)c2cc(S(C)(=O)=O)ccc2OC(C)C)C3)c1
InChIInChI=1S/C23H24FN3O4S.C2H6/c1-14(2)31-22-8-6-17(32(4,29)30)10-18(22)23(28)26-11-16-12-27(25-20(16)13-26)21-9-15(3)5-7-19(21)24;1-2/h5-10,12,14H,11,13H2,1-4H3;1-2H3
InChIKeyVOPMXXYYMJTIDY-UHFFFAOYSA-N
MW487.60 g/mol
LogP4.69
Rot. Bonds5

About ethane;[2-(2-fluoro-5-methylphenyl)-4,6-dihydropyrrolo[3,4-c]pyrazol-5-yl]-(5-methylsulfonyl-2-propan-2-yloxyphenyl)methanone

ethane;[2-(2-fluoro-5-methylphenyl)-4,6-dihydropyrrolo[3,4-c]pyrazol-5-yl]-(5-methylsulfonyl-2-propan-2-yloxyphenyl)methanone (PubChem CID 144952183) has the molecular formula C25H30FN3O4S and a molecular weight of 487.60 g/mol. Its IUPAC name is ethane;[2-(2-fluoro-5-methylphenyl)-4,6-dihydropyrrolo[3,4-c]pyrazol-5-yl]-(5-methylsulfonyl-2-propan-2-yloxyphenyl)methanone.

Molecular Properties

Compound Nameethane;[2-(2-fluoro-5-methylphenyl)-4,6-dihydropyrrolo[3,4-c]pyrazol-5-yl]-(5-methylsulfonyl-2-propan-2-yloxyphenyl)methanone
PubChem CID144952183
Molecular FormulaC25H30FN3O4S
Molecular Weight487.60 g/mol
Exact Mass487.19
IUPAC Nameethane;[2-(2-fluoro-5-methylphenyl)-4,6-dihydropyrrolo[3,4-c]pyrazol-5-yl]-(5-methylsulfonyl-2-propan-2-yloxyphenyl)methanone
SMILESCC.Cc1ccc(F)c(-n2cc3c(n2)CN(C(=O)c2cc(S(C)(=O)=O)ccc2OC(C)C)C3)c1
InChIInChI=1S/C23H24FN3O4S.C2H6/c1-14(2)31-22-8-6-17(32(4,29)30)10-18(22)23(28)26-11-16-12-27(25-20(16)13-26)21-9-15(3)5-7-19(21)24;1-2/h5-10,12,14H,11,13H2,1-4H3;1-2H3
InChIKeyVOPMXXYYMJTIDY-UHFFFAOYSA-N
XLogP4.69
TPSA81.50 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500487.60
LogP ≤ 54.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze ethane;[2-(2-fluoro-5-methylphenyl)-4,6-dihydropyrrolo[3,4-c]pyrazol-5-yl]-(5-methylsulfonyl-2-propan-2-yloxyphenyl)methanone with MolForge

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Frequently Asked Questions

What is the IUPAC name of ethane;[2-(2-fluoro-5-methylphenyl)-4,6-dihydropyrrolo[3,4-c]pyrazol-5-yl]-(5-methylsulfonyl-2-propan-2-yloxyphenyl)methanone?
The IUPAC name of ethane;[2-(2-fluoro-5-methylphenyl)-4,6-dihydropyrrolo[3,4-c]pyrazol-5-yl]-(5-methylsulfonyl-2-propan-2-yloxyphenyl)methanone (CID 144952183) is ethane;[2-(2-fluoro-5-methylphenyl)-4,6-dihydropyrrolo[3,4-c]pyrazol-5-yl]-(5-methylsulfonyl-2-propan-2-yloxyphenyl)methanone.
What is the SMILES notation for ethane;[2-(2-fluoro-5-methylphenyl)-4,6-dihydropyrrolo[3,4-c]pyrazol-5-yl]-(5-methylsulfonyl-2-propan-2-yloxyphenyl)methanone?
The canonical SMILES for ethane;[2-(2-fluoro-5-methylphenyl)-4,6-dihydropyrrolo[3,4-c]pyrazol-5-yl]-(5-methylsulfonyl-2-propan-2-yloxyphenyl)methanone is CC.Cc1ccc(F)c(-n2cc3c(n2)CN(C(=O)c2cc(S(C)(=O)=O)ccc2OC(C)C)C3)c1.
What is the InChIKey of ethane;[2-(2-fluoro-5-methylphenyl)-4,6-dihydropyrrolo[3,4-c]pyrazol-5-yl]-(5-methylsulfonyl-2-propan-2-yloxyphenyl)methanone?
The InChIKey is VOPMXXYYMJTIDY-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24FN3O4S.C2H6/c1-14(2)31-22-8-6-17(32(4,29)30)10-18(22)23(28)26-11-16-12-27(25-20(16)13-26)21-9-15(3)5-7-19(21)24;1-2/h5-10,12,14H,11,13H2,1-4H3;1-2H3.
What are the key properties of ethane;[2-(2-fluoro-5-methylphenyl)-4,6-dihydropyrrolo[3,4-c]pyrazol-5-yl]-(5-methylsulfonyl-2-propan-2-yloxyphenyl)methanone?
ethane;[2-(2-fluoro-5-methylphenyl)-4,6-dihydropyrrolo[3,4-c]pyrazol-5-yl]-(5-methylsulfonyl-2-propan-2-yloxyphenyl)methanone has a molecular weight of 487.60 g/mol, XLogP of 4.69, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;[2-(2-fluoro-5-methylphenyl)-4,6-dihydropyrrolo[3,4-c]pyrazol-5-yl]-(5-methylsulfonyl-2-propan-2-yloxyphenyl)methanone is sourced from PubChem (CID 144952183), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).