3-(5-chloro-2-hydroxyphenyl)-4-[3-ethoxy-4-(3-methylbutoxy)phenyl]-5-[(4-methoxyphenyl)methyl]-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one

C32H34ClN3O5 — CID 135670124

IUPAC3-(5-chloro-2-hydroxyphenyl)-4-[3-ethoxy-4-(3-methylbutoxy)phenyl]-5-[(4-methoxyphenyl)methyl]-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one
SMILESCCOc1cc(C2c3c(-c4cc(Cl)ccc4O)n[nH]c3C(=O)N2Cc2ccc(OC)cc2)ccc1OCCC(C)C
InChIInChI=1S/C32H34ClN3O5/c1-5-40-27-16-21(8-13-26(27)41-15-14-19(2)3)31-28-29(24-17-22(33)9-12-25(24)37)34-35-30(28)32(38)36(31)18-20-6-10-23(39-4)11-7-20/h6-13,16-17,19,31,37H,5,14-15,18H2,1-4H3,(H,34,35)
InChIKeyXQOYMVBNMOUQCT-UHFFFAOYSA-N
MW576.09 g/mol
LogP7.01
Rot. Bonds11

About 3-(5-chloro-2-hydroxyphenyl)-4-[3-ethoxy-4-(3-methylbutoxy)phenyl]-5-[(4-methoxyphenyl)methyl]-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one

3-(5-chloro-2-hydroxyphenyl)-4-[3-ethoxy-4-(3-methylbutoxy)phenyl]-5-[(4-methoxyphenyl)methyl]-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one (PubChem CID 135670124) has the molecular formula C32H34ClN3O5 and a molecular weight of 576.09 g/mol. Its IUPAC name is 3-(5-chloro-2-hydroxyphenyl)-4-[3-ethoxy-4-(3-methylbutoxy)phenyl]-5-[(4-methoxyphenyl)methyl]-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one.

Molecular Properties

Compound Name3-(5-chloro-2-hydroxyphenyl)-4-[3-ethoxy-4-(3-methylbutoxy)phenyl]-5-[(4-methoxyphenyl)methyl]-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one
PubChem CID135670124
Molecular FormulaC32H34ClN3O5
Molecular Weight576.09 g/mol
Exact Mass575.22
IUPAC Name3-(5-chloro-2-hydroxyphenyl)-4-[3-ethoxy-4-(3-methylbutoxy)phenyl]-5-[(4-methoxyphenyl)methyl]-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one
SMILESCCOc1cc(C2c3c(-c4cc(Cl)ccc4O)n[nH]c3C(=O)N2Cc2ccc(OC)cc2)ccc1OCCC(C)C
InChIInChI=1S/C32H34ClN3O5/c1-5-40-27-16-21(8-13-26(27)41-15-14-19(2)3)31-28-29(24-17-22(33)9-12-25(24)37)34-35-30(28)32(38)36(31)18-20-6-10-23(39-4)11-7-20/h6-13,16-17,19,31,37H,5,14-15,18H2,1-4H3,(H,34,35)
InChIKeyXQOYMVBNMOUQCT-UHFFFAOYSA-N
XLogP7.01
TPSA96.91 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500576.09
LogP ≤ 57.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 3-(5-chloro-2-hydroxyphenyl)-4-[3-ethoxy-4-(3-methylbutoxy)phenyl]-5-[(4-methoxyphenyl)methyl]-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one with MolForge

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Related Compounds

3-(5-chloro-2-hydroxyphenyl)-4-(3,4-diethoxyphenyl)-5-[(4-fluorophenyl)methyl]-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one
CID 135670067
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
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-methoxy-4-(3-methylbutoxy)phenyl]-5-pentyl-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one
CID 135669745
3-(5-chloro-2-hydroxyphenyl)-5-[(4-methoxyphenyl)methyl]-4-(3-methoxy-4-prop-2-enoxyphenyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one
CID 135670127
3-(5-chloro-2-hydroxyphenyl)-4-(3-ethoxy-4-propoxyphenyl)-5-propyl-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one
CID 135669660
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
4-(3-butoxyphenyl)-3-(5-chloro-2-hydroxyphenyl)-5-[(4-methoxyphenyl)methyl]-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one
CID 135670113
3-(5-chloro-2-hydroxyphenyl)-5-[(4-methoxyphenyl)methyl]-4-(3-propoxyphenyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one
CID 135670111
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-[(4-methoxyphenyl)methyl]-4-phenyl-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one
CID 135670080

Frequently Asked Questions

What is the IUPAC name of 3-(5-chloro-2-hydroxyphenyl)-4-[3-ethoxy-4-(3-methylbutoxy)phenyl]-5-[(4-methoxyphenyl)methyl]-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one?
The IUPAC name of 3-(5-chloro-2-hydroxyphenyl)-4-[3-ethoxy-4-(3-methylbutoxy)phenyl]-5-[(4-methoxyphenyl)methyl]-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one (CID 135670124) is 3-(5-chloro-2-hydroxyphenyl)-4-[3-ethoxy-4-(3-methylbutoxy)phenyl]-5-[(4-methoxyphenyl)methyl]-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one.
What is the SMILES notation for 3-(5-chloro-2-hydroxyphenyl)-4-[3-ethoxy-4-(3-methylbutoxy)phenyl]-5-[(4-methoxyphenyl)methyl]-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one?
The canonical SMILES for 3-(5-chloro-2-hydroxyphenyl)-4-[3-ethoxy-4-(3-methylbutoxy)phenyl]-5-[(4-methoxyphenyl)methyl]-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one is CCOc1cc(C2c3c(-c4cc(Cl)ccc4O)n[nH]c3C(=O)N2Cc2ccc(OC)cc2)ccc1OCCC(C)C.
What is the InChIKey of 3-(5-chloro-2-hydroxyphenyl)-4-[3-ethoxy-4-(3-methylbutoxy)phenyl]-5-[(4-methoxyphenyl)methyl]-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one?
The InChIKey is XQOYMVBNMOUQCT-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H34ClN3O5/c1-5-40-27-16-21(8-13-26(27)41-15-14-19(2)3)31-28-29(24-17-22(33)9-12-25(24)37)34-35-30(28)32(38)36(31)18-20-6-10-23(39-4)11-7-20/h6-13,16-17,19,31,37H,5,14-15,18H2,1-4H3,(H,34,35).
What are the key properties of 3-(5-chloro-2-hydroxyphenyl)-4-[3-ethoxy-4-(3-methylbutoxy)phenyl]-5-[(4-methoxyphenyl)methyl]-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one?
3-(5-chloro-2-hydroxyphenyl)-4-[3-ethoxy-4-(3-methylbutoxy)phenyl]-5-[(4-methoxyphenyl)methyl]-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one has a molecular weight of 576.09 g/mol, XLogP of 7.01, 11 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(5-chloro-2-hydroxyphenyl)-4-[3-ethoxy-4-(3-methylbutoxy)phenyl]-5-[(4-methoxyphenyl)methyl]-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one is sourced from PubChem (CID 135670124), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).