4-[4-[(4-chlorophenyl)methoxy]phenyl]-5-(2-methoxyethyl)-3-(4-methylphenyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one

C28H26ClN3O3 — CID 43857224

IUPAC4-[4-[(4-chlorophenyl)methoxy]phenyl]-5-(2-methoxyethyl)-3-(4-methylphenyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one
SMILESCOCCN1C(=O)c2[nH]nc(-c3ccc(C)cc3)c2C1c1ccc(OCc2ccc(Cl)cc2)cc1
InChIInChI=1S/C28H26ClN3O3/c1-18-3-7-20(8-4-18)25-24-26(31-30-25)28(33)32(15-16-34-2)27(24)21-9-13-23(14-10-21)35-17-19-5-11-22(29)12-6-19/h3-14,27H,15-17H2,1-2H3,(H,30,31)
InChIKeyJWWPWJONDRSZMS-UHFFFAOYSA-N
MW487.99 g/mol
LogP5.81
Rot. Bonds8

About 4-[4-[(4-chlorophenyl)methoxy]phenyl]-5-(2-methoxyethyl)-3-(4-methylphenyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one

4-[4-[(4-chlorophenyl)methoxy]phenyl]-5-(2-methoxyethyl)-3-(4-methylphenyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one (PubChem CID 43857224) has the molecular formula C28H26ClN3O3 and a molecular weight of 487.99 g/mol. Its IUPAC name is 4-[4-[(4-chlorophenyl)methoxy]phenyl]-5-(2-methoxyethyl)-3-(4-methylphenyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one.

Molecular Properties

Compound Name4-[4-[(4-chlorophenyl)methoxy]phenyl]-5-(2-methoxyethyl)-3-(4-methylphenyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one
PubChem CID43857224
Molecular FormulaC28H26ClN3O3
Molecular Weight487.99 g/mol
Exact Mass487.17
IUPAC Name4-[4-[(4-chlorophenyl)methoxy]phenyl]-5-(2-methoxyethyl)-3-(4-methylphenyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one
SMILESCOCCN1C(=O)c2[nH]nc(-c3ccc(C)cc3)c2C1c1ccc(OCc2ccc(Cl)cc2)cc1
InChIInChI=1S/C28H26ClN3O3/c1-18-3-7-20(8-4-18)25-24-26(31-30-25)28(33)32(15-16-34-2)27(24)21-9-13-23(14-10-21)35-17-19-5-11-22(29)12-6-19/h3-14,27H,15-17H2,1-2H3,(H,30,31)
InChIKeyJWWPWJONDRSZMS-UHFFFAOYSA-N
XLogP5.81
TPSA67.45 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500487.99
LogP ≤ 55.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-[4-[(4-chlorophenyl)methoxy]phenyl]-5-(2-methoxyethyl)-3-(4-methylphenyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one?
The IUPAC name of 4-[4-[(4-chlorophenyl)methoxy]phenyl]-5-(2-methoxyethyl)-3-(4-methylphenyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one (CID 43857224) is 4-[4-[(4-chlorophenyl)methoxy]phenyl]-5-(2-methoxyethyl)-3-(4-methylphenyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one.
What is the SMILES notation for 4-[4-[(4-chlorophenyl)methoxy]phenyl]-5-(2-methoxyethyl)-3-(4-methylphenyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one?
The canonical SMILES for 4-[4-[(4-chlorophenyl)methoxy]phenyl]-5-(2-methoxyethyl)-3-(4-methylphenyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one is COCCN1C(=O)c2[nH]nc(-c3ccc(C)cc3)c2C1c1ccc(OCc2ccc(Cl)cc2)cc1.
What is the InChIKey of 4-[4-[(4-chlorophenyl)methoxy]phenyl]-5-(2-methoxyethyl)-3-(4-methylphenyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one?
The InChIKey is JWWPWJONDRSZMS-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H26ClN3O3/c1-18-3-7-20(8-4-18)25-24-26(31-30-25)28(33)32(15-16-34-2)27(24)21-9-13-23(14-10-21)35-17-19-5-11-22(29)12-6-19/h3-14,27H,15-17H2,1-2H3,(H,30,31).
What are the key properties of 4-[4-[(4-chlorophenyl)methoxy]phenyl]-5-(2-methoxyethyl)-3-(4-methylphenyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one?
4-[4-[(4-chlorophenyl)methoxy]phenyl]-5-(2-methoxyethyl)-3-(4-methylphenyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one has a molecular weight of 487.99 g/mol, XLogP of 5.81, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[(4-chlorophenyl)methoxy]phenyl]-5-(2-methoxyethyl)-3-(4-methylphenyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one is sourced from PubChem (CID 43857224), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).