5-butyl-3-(5-chloro-2-hydroxyphenyl)-4-[3-methoxy-4-(2-methylpropoxy)phenyl]-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one

C26H30ClN3O4 — CID 135669722

IUPAC5-butyl-3-(5-chloro-2-hydroxyphenyl)-4-[3-methoxy-4-(2-methylpropoxy)phenyl]-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one
SMILESCCCCN1C(=O)c2[nH]nc(-c3cc(Cl)ccc3O)c2C1c1ccc(OCC(C)C)c(OC)c1
InChIInChI=1S/C26H30ClN3O4/c1-5-6-11-30-25(16-7-10-20(21(12-16)33-4)34-14-15(2)3)22-23(28-29-24(22)26(30)32)18-13-17(27)8-9-19(18)31/h7-10,12-13,15,25,31H,5-6,11,14H2,1-4H3,(H,28,29)
InChIKeyAZEFKPSHEVSKDI-UHFFFAOYSA-N
MW484.00 g/mol
LogP5.82
Rot. Bonds9

About 5-butyl-3-(5-chloro-2-hydroxyphenyl)-4-[3-methoxy-4-(2-methylpropoxy)phenyl]-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one

5-butyl-3-(5-chloro-2-hydroxyphenyl)-4-[3-methoxy-4-(2-methylpropoxy)phenyl]-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one (PubChem CID 135669722) has the molecular formula C26H30ClN3O4 and a molecular weight of 484.00 g/mol. Its IUPAC name is 5-butyl-3-(5-chloro-2-hydroxyphenyl)-4-[3-methoxy-4-(2-methylpropoxy)phenyl]-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one.

Molecular Properties

Compound Name5-butyl-3-(5-chloro-2-hydroxyphenyl)-4-[3-methoxy-4-(2-methylpropoxy)phenyl]-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one
PubChem CID135669722
Molecular FormulaC26H30ClN3O4
Molecular Weight484.00 g/mol
Exact Mass483.19
IUPAC Name5-butyl-3-(5-chloro-2-hydroxyphenyl)-4-[3-methoxy-4-(2-methylpropoxy)phenyl]-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one
SMILESCCCCN1C(=O)c2[nH]nc(-c3cc(Cl)ccc3O)c2C1c1ccc(OCC(C)C)c(OC)c1
InChIInChI=1S/C26H30ClN3O4/c1-5-6-11-30-25(16-7-10-20(21(12-16)33-4)34-14-15(2)3)22-23(28-29-24(22)26(30)32)18-13-17(27)8-9-19(18)31/h7-10,12-13,15,25,31H,5-6,11,14H2,1-4H3,(H,28,29)
InChIKeyAZEFKPSHEVSKDI-UHFFFAOYSA-N
XLogP5.82
TPSA87.68 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500484.00
LogP ≤ 55.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

3-(5-chloro-2-hydroxyphenyl)-4-[3-methoxy-4-(3-methylbutoxy)phenyl]-5-pentyl-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one
CID 135669745
3-(5-chloro-2-hydroxyphenyl)-4-(4-hexoxy-3-methoxyphenyl)-5-pentyl-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one
CID 135669771
3-(5-chloro-2-hydroxyphenyl)-4-(3-methoxy-4-pentoxyphenyl)-5-(3-propan-2-yloxypropyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one
CID 135670291
5-benzyl-3-(5-chloro-2-hydroxyphenyl)-4-[3-methoxy-4-(2-methylpropoxy)phenyl]-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one
CID 135669926
3-(5-chloro-2-hydroxyphenyl)-4-(4-hexoxy-3-methoxyphenyl)-5-(3-propan-2-yloxypropyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one
CID 135670332
3-(5-chloro-2-hydroxyphenyl)-4-(4-hexoxy-3-methoxyphenyl)-5-(2-hydroxyethyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one
CID 135669465
3-(5-chloro-2-hydroxyphenyl)-5-(2-hydroxyethyl)-4-[3-methoxy-4-(3-methylbutoxy)phenyl]-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one
CID 135669439
3-(5-chloro-2-hydroxyphenyl)-5-(2-methoxyethyl)-4-[3-methoxy-4-(3-methylbutoxy)phenyl]-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one
CID 135669541
3-(5-chloro-2-hydroxyphenyl)-4-(3,4-diethoxyphenyl)-5-(3-hydroxypropyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one
CID 135669506
3-(5-chloro-2-hydroxyphenyl)-4-(3-methoxy-4-pentoxyphenyl)-5-prop-2-enyl-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one
CID 135669781
3-(5-chloro-2-hydroxyphenyl)-5-[2-(3,4-dimethoxyphenyl)ethyl]-4-(4-ethoxy-3-methoxyphenyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one
CID 135670191
3-(5-chloro-2-hydroxyphenyl)-5-[2-(3,4-dimethoxyphenyl)ethyl]-4-[3-methoxy-4-(3-methylbutoxy)phenyl]-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one
CID 135670204

Frequently Asked Questions

What is the IUPAC name of 5-butyl-3-(5-chloro-2-hydroxyphenyl)-4-[3-methoxy-4-(2-methylpropoxy)phenyl]-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one?
The IUPAC name of 5-butyl-3-(5-chloro-2-hydroxyphenyl)-4-[3-methoxy-4-(2-methylpropoxy)phenyl]-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one (CID 135669722) is 5-butyl-3-(5-chloro-2-hydroxyphenyl)-4-[3-methoxy-4-(2-methylpropoxy)phenyl]-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one.
What is the SMILES notation for 5-butyl-3-(5-chloro-2-hydroxyphenyl)-4-[3-methoxy-4-(2-methylpropoxy)phenyl]-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one?
The canonical SMILES for 5-butyl-3-(5-chloro-2-hydroxyphenyl)-4-[3-methoxy-4-(2-methylpropoxy)phenyl]-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one is CCCCN1C(=O)c2[nH]nc(-c3cc(Cl)ccc3O)c2C1c1ccc(OCC(C)C)c(OC)c1.
What is the InChIKey of 5-butyl-3-(5-chloro-2-hydroxyphenyl)-4-[3-methoxy-4-(2-methylpropoxy)phenyl]-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one?
The InChIKey is AZEFKPSHEVSKDI-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H30ClN3O4/c1-5-6-11-30-25(16-7-10-20(21(12-16)33-4)34-14-15(2)3)22-23(28-29-24(22)26(30)32)18-13-17(27)8-9-19(18)31/h7-10,12-13,15,25,31H,5-6,11,14H2,1-4H3,(H,28,29).
What are the key properties of 5-butyl-3-(5-chloro-2-hydroxyphenyl)-4-[3-methoxy-4-(2-methylpropoxy)phenyl]-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one?
5-butyl-3-(5-chloro-2-hydroxyphenyl)-4-[3-methoxy-4-(2-methylpropoxy)phenyl]-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one has a molecular weight of 484.00 g/mol, XLogP of 5.82, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-butyl-3-(5-chloro-2-hydroxyphenyl)-4-[3-methoxy-4-(2-methylpropoxy)phenyl]-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one is sourced from PubChem (CID 135669722), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).