5-[(4-fluorophenyl)methyl]-3-(4-methylphenyl)-4-thiophen-2-yl-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one

C23H18FN3OS — CID 43864171

IUPAC5-[(4-fluorophenyl)methyl]-3-(4-methylphenyl)-4-thiophen-2-yl-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one
SMILESCc1ccc(-c2n[nH]c3c2C(c2cccs2)N(Cc2ccc(F)cc2)C3=O)cc1
InChIInChI=1S/C23H18FN3OS/c1-14-4-8-16(9-5-14)20-19-21(26-25-20)23(28)27(22(19)18-3-2-12-29-18)13-15-6-10-17(24)11-7-15/h2-12,22H,13H2,1H3,(H,25,26)
InChIKeyJFDFSMBJOVEORN-UHFFFAOYSA-N
MW403.48 g/mol
LogP5.33
Rot. Bonds4

About 5-[(4-fluorophenyl)methyl]-3-(4-methylphenyl)-4-thiophen-2-yl-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one

5-[(4-fluorophenyl)methyl]-3-(4-methylphenyl)-4-thiophen-2-yl-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one (PubChem CID 43864171) has the molecular formula C23H18FN3OS and a molecular weight of 403.48 g/mol. Its IUPAC name is 5-[(4-fluorophenyl)methyl]-3-(4-methylphenyl)-4-thiophen-2-yl-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one.

Molecular Properties

Compound Name5-[(4-fluorophenyl)methyl]-3-(4-methylphenyl)-4-thiophen-2-yl-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one
PubChem CID43864171
Molecular FormulaC23H18FN3OS
Molecular Weight403.48 g/mol
Exact Mass403.12
IUPAC Name5-[(4-fluorophenyl)methyl]-3-(4-methylphenyl)-4-thiophen-2-yl-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one
SMILESCc1ccc(-c2n[nH]c3c2C(c2cccs2)N(Cc2ccc(F)cc2)C3=O)cc1
InChIInChI=1S/C23H18FN3OS/c1-14-4-8-16(9-5-14)20-19-21(26-25-20)23(28)27(22(19)18-3-2-12-29-18)13-15-6-10-17(24)11-7-15/h2-12,22H,13H2,1H3,(H,25,26)
InChIKeyJFDFSMBJOVEORN-UHFFFAOYSA-N
XLogP5.33
TPSA48.99 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500403.48
LogP ≤ 55.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 5-[(4-fluorophenyl)methyl]-3-(4-methylphenyl)-4-thiophen-2-yl-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one?
The IUPAC name of 5-[(4-fluorophenyl)methyl]-3-(4-methylphenyl)-4-thiophen-2-yl-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one (CID 43864171) is 5-[(4-fluorophenyl)methyl]-3-(4-methylphenyl)-4-thiophen-2-yl-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one.
What is the SMILES notation for 5-[(4-fluorophenyl)methyl]-3-(4-methylphenyl)-4-thiophen-2-yl-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one?
The canonical SMILES for 5-[(4-fluorophenyl)methyl]-3-(4-methylphenyl)-4-thiophen-2-yl-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one is Cc1ccc(-c2n[nH]c3c2C(c2cccs2)N(Cc2ccc(F)cc2)C3=O)cc1.
What is the InChIKey of 5-[(4-fluorophenyl)methyl]-3-(4-methylphenyl)-4-thiophen-2-yl-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one?
The InChIKey is JFDFSMBJOVEORN-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H18FN3OS/c1-14-4-8-16(9-5-14)20-19-21(26-25-20)23(28)27(22(19)18-3-2-12-29-18)13-15-6-10-17(24)11-7-15/h2-12,22H,13H2,1H3,(H,25,26).
What are the key properties of 5-[(4-fluorophenyl)methyl]-3-(4-methylphenyl)-4-thiophen-2-yl-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one?
5-[(4-fluorophenyl)methyl]-3-(4-methylphenyl)-4-thiophen-2-yl-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one has a molecular weight of 403.48 g/mol, XLogP of 5.33, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(4-fluorophenyl)methyl]-3-(4-methylphenyl)-4-thiophen-2-yl-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one is sourced from PubChem (CID 43864171), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).