5-(1,3-benzodioxol-5-ylmethyl)-3-(4-chlorophenyl)-4-(4-phenylmethoxyphenyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one

C32H24ClN3O4 — CID 43858233

IUPAC5-(1,3-benzodioxol-5-ylmethyl)-3-(4-chlorophenyl)-4-(4-phenylmethoxyphenyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one
SMILESO=C1c2[nH]nc(-c3ccc(Cl)cc3)c2C(c2ccc(OCc3ccccc3)cc2)N1Cc1ccc2c(c1)OCO2
InChIInChI=1S/C32H24ClN3O4/c33-24-11-7-22(8-12-24)29-28-30(35-34-29)32(37)36(17-21-6-15-26-27(16-21)40-19-39-26)31(28)23-9-13-25(14-10-23)38-18-20-4-2-1-3-5-20/h1-16,31H,17-19H2,(H,34,35)
InChIKeyHZYGVAWHAGDEPY-UHFFFAOYSA-N
MW550.01 g/mol
LogP6.78
Rot. Bonds7

About 5-(1,3-benzodioxol-5-ylmethyl)-3-(4-chlorophenyl)-4-(4-phenylmethoxyphenyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one

5-(1,3-benzodioxol-5-ylmethyl)-3-(4-chlorophenyl)-4-(4-phenylmethoxyphenyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one (PubChem CID 43858233) has the molecular formula C32H24ClN3O4 and a molecular weight of 550.01 g/mol. Its IUPAC name is 5-(1,3-benzodioxol-5-ylmethyl)-3-(4-chlorophenyl)-4-(4-phenylmethoxyphenyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one.

Molecular Properties

Compound Name5-(1,3-benzodioxol-5-ylmethyl)-3-(4-chlorophenyl)-4-(4-phenylmethoxyphenyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one
PubChem CID43858233
Molecular FormulaC32H24ClN3O4
Molecular Weight550.01 g/mol
Exact Mass549.15
IUPAC Name5-(1,3-benzodioxol-5-ylmethyl)-3-(4-chlorophenyl)-4-(4-phenylmethoxyphenyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one
SMILESO=C1c2[nH]nc(-c3ccc(Cl)cc3)c2C(c2ccc(OCc3ccccc3)cc2)N1Cc1ccc2c(c1)OCO2
InChIInChI=1S/C32H24ClN3O4/c33-24-11-7-22(8-12-24)29-28-30(35-34-29)32(37)36(17-21-6-15-26-27(16-21)40-19-39-26)31(28)23-9-13-25(14-10-23)38-18-20-4-2-1-3-5-20/h1-16,31H,17-19H2,(H,34,35)
InChIKeyHZYGVAWHAGDEPY-UHFFFAOYSA-N
XLogP6.78
TPSA76.68 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500550.01
LogP ≤ 56.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5-(1,3-benzodioxol-5-ylmethyl)-3-(4-chlorophenyl)-4-(4-phenylmethoxyphenyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one?
The IUPAC name of 5-(1,3-benzodioxol-5-ylmethyl)-3-(4-chlorophenyl)-4-(4-phenylmethoxyphenyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one (CID 43858233) is 5-(1,3-benzodioxol-5-ylmethyl)-3-(4-chlorophenyl)-4-(4-phenylmethoxyphenyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one.
What is the SMILES notation for 5-(1,3-benzodioxol-5-ylmethyl)-3-(4-chlorophenyl)-4-(4-phenylmethoxyphenyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one?
The canonical SMILES for 5-(1,3-benzodioxol-5-ylmethyl)-3-(4-chlorophenyl)-4-(4-phenylmethoxyphenyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one is O=C1c2[nH]nc(-c3ccc(Cl)cc3)c2C(c2ccc(OCc3ccccc3)cc2)N1Cc1ccc2c(c1)OCO2.
What is the InChIKey of 5-(1,3-benzodioxol-5-ylmethyl)-3-(4-chlorophenyl)-4-(4-phenylmethoxyphenyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one?
The InChIKey is HZYGVAWHAGDEPY-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H24ClN3O4/c33-24-11-7-22(8-12-24)29-28-30(35-34-29)32(37)36(17-21-6-15-26-27(16-21)40-19-39-26)31(28)23-9-13-25(14-10-23)38-18-20-4-2-1-3-5-20/h1-16,31H,17-19H2,(H,34,35).
What are the key properties of 5-(1,3-benzodioxol-5-ylmethyl)-3-(4-chlorophenyl)-4-(4-phenylmethoxyphenyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one?
5-(1,3-benzodioxol-5-ylmethyl)-3-(4-chlorophenyl)-4-(4-phenylmethoxyphenyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one has a molecular weight of 550.01 g/mol, XLogP of 6.78, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(1,3-benzodioxol-5-ylmethyl)-3-(4-chlorophenyl)-4-(4-phenylmethoxyphenyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one is sourced from PubChem (CID 43858233), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).