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

C29H28ClN3O4 — CID 135669926

IUPAC5-benzyl-3-(5-chloro-2-hydroxyphenyl)-4-[3-methoxy-4-(2-methylpropoxy)phenyl]-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one
SMILESCOc1cc(C2c3c(-c4cc(Cl)ccc4O)n[nH]c3C(=O)N2Cc2ccccc2)ccc1OCC(C)C
InChIInChI=1S/C29H28ClN3O4/c1-17(2)16-37-23-12-9-19(13-24(23)36-3)28-25-26(21-14-20(30)10-11-22(21)34)31-32-27(25)29(35)33(28)15-18-7-5-4-6-8-18/h4-14,17,28,34H,15-16H2,1-3H3,(H,31,32)
InChIKeyRNPOFKSGEOMAJQ-UHFFFAOYSA-N
MW518.01 g/mol
LogP6.22
Rot. Bonds8

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

5-benzyl-3-(5-chloro-2-hydroxyphenyl)-4-[3-methoxy-4-(2-methylpropoxy)phenyl]-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one (PubChem CID 135669926) has the molecular formula C29H28ClN3O4 and a molecular weight of 518.01 g/mol. Its IUPAC name is 5-benzyl-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-benzyl-3-(5-chloro-2-hydroxyphenyl)-4-[3-methoxy-4-(2-methylpropoxy)phenyl]-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one
PubChem CID135669926
Molecular FormulaC29H28ClN3O4
Molecular Weight518.01 g/mol
Exact Mass517.18
IUPAC Name5-benzyl-3-(5-chloro-2-hydroxyphenyl)-4-[3-methoxy-4-(2-methylpropoxy)phenyl]-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one
SMILESCOc1cc(C2c3c(-c4cc(Cl)ccc4O)n[nH]c3C(=O)N2Cc2ccccc2)ccc1OCC(C)C
InChIInChI=1S/C29H28ClN3O4/c1-17(2)16-37-23-12-9-19(13-24(23)36-3)28-25-26(21-14-20(30)10-11-22(21)34)31-32-27(25)29(35)33(28)15-18-7-5-4-6-8-18/h4-14,17,28,34H,15-16H2,1-3H3,(H,31,32)
InChIKeyRNPOFKSGEOMAJQ-UHFFFAOYSA-N
XLogP6.22
TPSA87.68 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500518.01
LogP ≤ 56.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

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
5-[(4-chlorophenyl)methyl]-4-(3,4-dimethoxyphenyl)-3-(2-hydroxyphenyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one
CID 135675302
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)-5-(2-hydroxyethyl)-4-[3-methoxy-4-(3-methylbutoxy)phenyl]-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one
CID 135669439
(4S)-5-(furan-2-ylmethyl)-3-(2-hydroxyphenyl)-4-[3-methoxy-4-(2-methylpropoxy)phenyl]-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one
CID 136810810
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
4-(4-butoxy-3-methoxyphenyl)-5-[(4-chlorophenyl)methyl]-3-(2-hydroxyphenyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one
CID 135675314
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
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-[(4-methoxyphenyl)methyl]-4-phenyl-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one
CID 135670080
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-(2-hydroxyphenyl)-4-[3-methoxy-4-(3-methylbutoxy)phenyl]-5-(pyridin-4-ylmethyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one
CID 135675267

Frequently Asked Questions

What is the IUPAC name of 5-benzyl-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-benzyl-3-(5-chloro-2-hydroxyphenyl)-4-[3-methoxy-4-(2-methylpropoxy)phenyl]-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one (CID 135669926) is 5-benzyl-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-benzyl-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-benzyl-3-(5-chloro-2-hydroxyphenyl)-4-[3-methoxy-4-(2-methylpropoxy)phenyl]-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one is COc1cc(C2c3c(-c4cc(Cl)ccc4O)n[nH]c3C(=O)N2Cc2ccccc2)ccc1OCC(C)C.
What is the InChIKey of 5-benzyl-3-(5-chloro-2-hydroxyphenyl)-4-[3-methoxy-4-(2-methylpropoxy)phenyl]-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one?
The InChIKey is RNPOFKSGEOMAJQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H28ClN3O4/c1-17(2)16-37-23-12-9-19(13-24(23)36-3)28-25-26(21-14-20(30)10-11-22(21)34)31-32-27(25)29(35)33(28)15-18-7-5-4-6-8-18/h4-14,17,28,34H,15-16H2,1-3H3,(H,31,32).
What are the key properties of 5-benzyl-3-(5-chloro-2-hydroxyphenyl)-4-[3-methoxy-4-(2-methylpropoxy)phenyl]-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one?
5-benzyl-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 518.01 g/mol, XLogP of 6.22, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-benzyl-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 135669926), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).