5-butyl-4-(2-chlorophenyl)-3-(4-methoxyphenyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one

C22H22ClN3O2 — CID 43858742

IUPAC5-butyl-4-(2-chlorophenyl)-3-(4-methoxyphenyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one
SMILESCCCCN1C(=O)c2[nH]nc(-c3ccc(OC)cc3)c2C1c1ccccc1Cl
InChIInChI=1S/C22H22ClN3O2/c1-3-4-13-26-21(16-7-5-6-8-17(16)23)18-19(24-25-20(18)22(26)27)14-9-11-15(28-2)12-10-14/h5-12,21H,3-4,13H2,1-2H3,(H,24,25)
InChIKeyCJLPUYYYEWXMMH-UHFFFAOYSA-N
MW395.89 g/mol
LogP5.08
Rot. Bonds6

About 5-butyl-4-(2-chlorophenyl)-3-(4-methoxyphenyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one

5-butyl-4-(2-chlorophenyl)-3-(4-methoxyphenyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one (PubChem CID 43858742) has the molecular formula C22H22ClN3O2 and a molecular weight of 395.89 g/mol. Its IUPAC name is 5-butyl-4-(2-chlorophenyl)-3-(4-methoxyphenyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one.

Molecular Properties

Compound Name5-butyl-4-(2-chlorophenyl)-3-(4-methoxyphenyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one
PubChem CID43858742
Molecular FormulaC22H22ClN3O2
Molecular Weight395.89 g/mol
Exact Mass395.14
IUPAC Name5-butyl-4-(2-chlorophenyl)-3-(4-methoxyphenyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one
SMILESCCCCN1C(=O)c2[nH]nc(-c3ccc(OC)cc3)c2C1c1ccccc1Cl
InChIInChI=1S/C22H22ClN3O2/c1-3-4-13-26-21(16-7-5-6-8-17(16)23)18-19(24-25-20(18)22(26)27)14-9-11-15(28-2)12-10-14/h5-12,21H,3-4,13H2,1-2H3,(H,24,25)
InChIKeyCJLPUYYYEWXMMH-UHFFFAOYSA-N
XLogP5.08
TPSA58.22 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500395.89
LogP ≤ 55.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 5-butyl-4-(2-chlorophenyl)-3-(4-methoxyphenyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one with MolForge

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Related Compounds

4-(2-chlorophenyl)-3-(4-chlorophenyl)-5-propyl-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one
CID 43857670
4-[4-[(2-chlorophenyl)methoxy]phenyl]-3-(4-methoxyphenyl)-5-pentyl-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one
CID 43859357
4-(2-chlorophenyl)-3-(4-chlorophenyl)-5-(2-methoxyethyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one
CID 43857668
5-butyl-4-(3-fluorophenyl)-3-(4-methoxyphenyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one
CID 43858926
5-butyl-4-(3-ethoxyphenyl)-3-(4-methoxyphenyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one
CID 43858691
4-(2,4-dichlorophenyl)-3-(4-methoxyphenyl)-5-(2-phenylethyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one
CID 43858825
5-butyl-3-(4-chlorophenyl)-4-[4-[(2-chlorophenyl)methoxy]phenyl]-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one
CID 43858275
5-butyl-3-(4-methoxyphenyl)-4-(3-nitrophenyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one
CID 43858404
4-(2-chlorophenyl)-3-(4-methylphenyl)-5-(3-morpholin-4-ylpropyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one
CID 43856606
4-(2-chlorophenyl)-5-[(4-methylphenyl)methyl]-3-phenyl-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one
CID 43855529
4-(2-chlorophenyl)-3-(4-chlorophenyl)-5-(3-imidazol-1-ylpropyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one
CID 43857677
4-(4-ethoxy-3-methoxyphenyl)-3-(4-methoxyphenyl)-5-pentyl-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one
CID 43858666

Frequently Asked Questions

What is the IUPAC name of 5-butyl-4-(2-chlorophenyl)-3-(4-methoxyphenyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one?
The IUPAC name of 5-butyl-4-(2-chlorophenyl)-3-(4-methoxyphenyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one (CID 43858742) is 5-butyl-4-(2-chlorophenyl)-3-(4-methoxyphenyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one.
What is the SMILES notation for 5-butyl-4-(2-chlorophenyl)-3-(4-methoxyphenyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one?
The canonical SMILES for 5-butyl-4-(2-chlorophenyl)-3-(4-methoxyphenyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one is CCCCN1C(=O)c2[nH]nc(-c3ccc(OC)cc3)c2C1c1ccccc1Cl.
What is the InChIKey of 5-butyl-4-(2-chlorophenyl)-3-(4-methoxyphenyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one?
The InChIKey is CJLPUYYYEWXMMH-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22ClN3O2/c1-3-4-13-26-21(16-7-5-6-8-17(16)23)18-19(24-25-20(18)22(26)27)14-9-11-15(28-2)12-10-14/h5-12,21H,3-4,13H2,1-2H3,(H,24,25).
What are the key properties of 5-butyl-4-(2-chlorophenyl)-3-(4-methoxyphenyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one?
5-butyl-4-(2-chlorophenyl)-3-(4-methoxyphenyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one has a molecular weight of 395.89 g/mol, XLogP of 5.08, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-butyl-4-(2-chlorophenyl)-3-(4-methoxyphenyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one is sourced from PubChem (CID 43858742), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).