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

C29H27Cl2N3O2 — CID 43858304

IUPAC3-(4-chlorophenyl)-4-[4-[(4-chlorophenyl)methoxy]phenyl]-5-pentyl-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one
SMILESCCCCCN1C(=O)c2[nH]nc(-c3ccc(Cl)cc3)c2C1c1ccc(OCc2ccc(Cl)cc2)cc1
InChIInChI=1S/C29H27Cl2N3O2/c1-2-3-4-17-34-28(21-9-15-24(16-10-21)36-18-19-5-11-22(30)12-6-19)25-26(32-33-27(25)29(34)35)20-7-13-23(31)14-8-20/h5-16,28H,2-4,17-18H2,1H3,(H,32,33)
InChIKeyJIVDKTPWVMJOSG-UHFFFAOYSA-N
MW520.46 g/mol
LogP7.70
Rot. Bonds9

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

3-(4-chlorophenyl)-4-[4-[(4-chlorophenyl)methoxy]phenyl]-5-pentyl-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one (PubChem CID 43858304) has the molecular formula C29H27Cl2N3O2 and a molecular weight of 520.46 g/mol. Its IUPAC name is 3-(4-chlorophenyl)-4-[4-[(4-chlorophenyl)methoxy]phenyl]-5-pentyl-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one.

Molecular Properties

Compound Name3-(4-chlorophenyl)-4-[4-[(4-chlorophenyl)methoxy]phenyl]-5-pentyl-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one
PubChem CID43858304
Molecular FormulaC29H27Cl2N3O2
Molecular Weight520.46 g/mol
Exact Mass519.15
IUPAC Name3-(4-chlorophenyl)-4-[4-[(4-chlorophenyl)methoxy]phenyl]-5-pentyl-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one
SMILESCCCCCN1C(=O)c2[nH]nc(-c3ccc(Cl)cc3)c2C1c1ccc(OCc2ccc(Cl)cc2)cc1
InChIInChI=1S/C29H27Cl2N3O2/c1-2-3-4-17-34-28(21-9-15-24(16-10-21)36-18-19-5-11-22(30)12-6-19)25-26(32-33-27(25)29(34)35)20-7-13-23(31)14-8-20/h5-16,28H,2-4,17-18H2,1H3,(H,32,33)
InChIKeyJIVDKTPWVMJOSG-UHFFFAOYSA-N
XLogP7.70
TPSA58.22 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500520.46
LogP ≤ 57.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-(4-chlorophenyl)-4-[4-[(4-chlorophenyl)methoxy]phenyl]-5-pentyl-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one?
The IUPAC name of 3-(4-chlorophenyl)-4-[4-[(4-chlorophenyl)methoxy]phenyl]-5-pentyl-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one (CID 43858304) is 3-(4-chlorophenyl)-4-[4-[(4-chlorophenyl)methoxy]phenyl]-5-pentyl-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one.
What is the SMILES notation for 3-(4-chlorophenyl)-4-[4-[(4-chlorophenyl)methoxy]phenyl]-5-pentyl-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one?
The canonical SMILES for 3-(4-chlorophenyl)-4-[4-[(4-chlorophenyl)methoxy]phenyl]-5-pentyl-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one is CCCCCN1C(=O)c2[nH]nc(-c3ccc(Cl)cc3)c2C1c1ccc(OCc2ccc(Cl)cc2)cc1.
What is the InChIKey of 3-(4-chlorophenyl)-4-[4-[(4-chlorophenyl)methoxy]phenyl]-5-pentyl-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one?
The InChIKey is JIVDKTPWVMJOSG-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H27Cl2N3O2/c1-2-3-4-17-34-28(21-9-15-24(16-10-21)36-18-19-5-11-22(30)12-6-19)25-26(32-33-27(25)29(34)35)20-7-13-23(31)14-8-20/h5-16,28H,2-4,17-18H2,1H3,(H,32,33).
What are the key properties of 3-(4-chlorophenyl)-4-[4-[(4-chlorophenyl)methoxy]phenyl]-5-pentyl-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one?
3-(4-chlorophenyl)-4-[4-[(4-chlorophenyl)methoxy]phenyl]-5-pentyl-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one has a molecular weight of 520.46 g/mol, XLogP of 7.70, 9 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-chlorophenyl)-4-[4-[(4-chlorophenyl)methoxy]phenyl]-5-pentyl-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one is sourced from PubChem (CID 43858304), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).