4-(4-ethoxyphenyl)-5-[(4-fluorophenyl)methyl]-3-(4-methoxyphenyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one

C27H24FN3O3 — CID 43858654

IUPAC4-(4-ethoxyphenyl)-5-[(4-fluorophenyl)methyl]-3-(4-methoxyphenyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one
SMILESCCOc1ccc(C2c3c(-c4ccc(OC)cc4)n[nH]c3C(=O)N2Cc2ccc(F)cc2)cc1
InChIInChI=1S/C27H24FN3O3/c1-3-34-22-14-8-19(9-15-22)26-23-24(18-6-12-21(33-2)13-7-18)29-30-25(23)27(32)31(26)16-17-4-10-20(28)11-5-17/h4-15,26H,3,16H2,1-2H3,(H,29,30)
InChIKeyQKRQAOSGCPJQKC-UHFFFAOYSA-N
MW457.51 g/mol
LogP5.37
Rot. Bonds7

About 4-(4-ethoxyphenyl)-5-[(4-fluorophenyl)methyl]-3-(4-methoxyphenyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one

4-(4-ethoxyphenyl)-5-[(4-fluorophenyl)methyl]-3-(4-methoxyphenyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one (PubChem CID 43858654) has the molecular formula C27H24FN3O3 and a molecular weight of 457.51 g/mol. Its IUPAC name is 4-(4-ethoxyphenyl)-5-[(4-fluorophenyl)methyl]-3-(4-methoxyphenyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one.

Molecular Properties

Compound Name4-(4-ethoxyphenyl)-5-[(4-fluorophenyl)methyl]-3-(4-methoxyphenyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one
PubChem CID43858654
Molecular FormulaC27H24FN3O3
Molecular Weight457.51 g/mol
Exact Mass457.18
IUPAC Name4-(4-ethoxyphenyl)-5-[(4-fluorophenyl)methyl]-3-(4-methoxyphenyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one
SMILESCCOc1ccc(C2c3c(-c4ccc(OC)cc4)n[nH]c3C(=O)N2Cc2ccc(F)cc2)cc1
InChIInChI=1S/C27H24FN3O3/c1-3-34-22-14-8-19(9-15-22)26-23-24(18-6-12-21(33-2)13-7-18)29-30-25(23)27(32)31(26)16-17-4-10-20(28)11-5-17/h4-15,26H,3,16H2,1-2H3,(H,29,30)
InChIKeyQKRQAOSGCPJQKC-UHFFFAOYSA-N
XLogP5.37
TPSA67.45 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500457.51
LogP ≤ 55.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-(4-ethoxyphenyl)-5-[(4-fluorophenyl)methyl]-3-(4-methoxyphenyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one?
The IUPAC name of 4-(4-ethoxyphenyl)-5-[(4-fluorophenyl)methyl]-3-(4-methoxyphenyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one (CID 43858654) is 4-(4-ethoxyphenyl)-5-[(4-fluorophenyl)methyl]-3-(4-methoxyphenyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one.
What is the SMILES notation for 4-(4-ethoxyphenyl)-5-[(4-fluorophenyl)methyl]-3-(4-methoxyphenyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one?
The canonical SMILES for 4-(4-ethoxyphenyl)-5-[(4-fluorophenyl)methyl]-3-(4-methoxyphenyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one is CCOc1ccc(C2c3c(-c4ccc(OC)cc4)n[nH]c3C(=O)N2Cc2ccc(F)cc2)cc1.
What is the InChIKey of 4-(4-ethoxyphenyl)-5-[(4-fluorophenyl)methyl]-3-(4-methoxyphenyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one?
The InChIKey is QKRQAOSGCPJQKC-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H24FN3O3/c1-3-34-22-14-8-19(9-15-22)26-23-24(18-6-12-21(33-2)13-7-18)29-30-25(23)27(32)31(26)16-17-4-10-20(28)11-5-17/h4-15,26H,3,16H2,1-2H3,(H,29,30).
What are the key properties of 4-(4-ethoxyphenyl)-5-[(4-fluorophenyl)methyl]-3-(4-methoxyphenyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one?
4-(4-ethoxyphenyl)-5-[(4-fluorophenyl)methyl]-3-(4-methoxyphenyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one has a molecular weight of 457.51 g/mol, XLogP of 5.37, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-ethoxyphenyl)-5-[(4-fluorophenyl)methyl]-3-(4-methoxyphenyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one is sourced from PubChem (CID 43858654), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).