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

C26H22ClN3O3 — CID 43855510

IUPAC5-[(2-chlorophenyl)methyl]-4-(3-ethoxy-4-hydroxyphenyl)-3-phenyl-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one
SMILESCCOc1cc(C2c3c(-c4ccccc4)n[nH]c3C(=O)N2Cc2ccccc2Cl)ccc1O
InChIInChI=1S/C26H22ClN3O3/c1-2-33-21-14-17(12-13-20(21)31)25-22-23(16-8-4-3-5-9-16)28-29-24(22)26(32)30(25)15-18-10-6-7-11-19(18)27/h3-14,25,31H,2,15H2,1H3,(H,28,29)
InChIKeyIVQIIQYVXSCOQT-UHFFFAOYSA-N
MW459.93 g/mol
LogP5.58
Rot. Bonds6

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

5-[(2-chlorophenyl)methyl]-4-(3-ethoxy-4-hydroxyphenyl)-3-phenyl-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one (PubChem CID 43855510) has the molecular formula C26H22ClN3O3 and a molecular weight of 459.93 g/mol. Its IUPAC name is 5-[(2-chlorophenyl)methyl]-4-(3-ethoxy-4-hydroxyphenyl)-3-phenyl-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one.

Molecular Properties

Compound Name5-[(2-chlorophenyl)methyl]-4-(3-ethoxy-4-hydroxyphenyl)-3-phenyl-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one
PubChem CID43855510
Molecular FormulaC26H22ClN3O3
Molecular Weight459.93 g/mol
Exact Mass459.13
IUPAC Name5-[(2-chlorophenyl)methyl]-4-(3-ethoxy-4-hydroxyphenyl)-3-phenyl-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one
SMILESCCOc1cc(C2c3c(-c4ccccc4)n[nH]c3C(=O)N2Cc2ccccc2Cl)ccc1O
InChIInChI=1S/C26H22ClN3O3/c1-2-33-21-14-17(12-13-20(21)31)25-22-23(16-8-4-3-5-9-16)28-29-24(22)26(32)30(25)15-18-10-6-7-11-19(18)27/h3-14,25,31H,2,15H2,1H3,(H,28,29)
InChIKeyIVQIIQYVXSCOQT-UHFFFAOYSA-N
XLogP5.58
TPSA78.45 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500459.93
LogP ≤ 55.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

5-benzyl-4-(3-ethoxy-4-hydroxyphenyl)-3-phenyl-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one
CID 43855512
5-[(2-chlorophenyl)methyl]-4-(4-hydroxyphenyl)-3-phenyl-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one
CID 43855221
5-[(2-chlorophenyl)methyl]-4-(3-methoxy-4-phenylmethoxyphenyl)-3-phenyl-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one
CID 43856122
5-[(2-chlorophenyl)methyl]-4-(4-hydroxyphenyl)-3-(4-methylphenyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one
CID 43856306
4-(3-ethoxy-4-hydroxyphenyl)-3-(4-methoxyphenyl)-5-[(4-methylphenyl)methyl]-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one
CID 43858727
4-(3-ethoxy-4-hydroxyphenyl)-5-(oxolan-2-ylmethyl)-3-phenyl-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one
CID 43855494
5-[(2-chlorophenyl)methyl]-4-(3-fluorophenyl)-3-phenyl-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one
CID 43855719
5-[(2-chlorophenyl)methyl]-3-(4-methoxyphenyl)-4-(3-methoxy-4-propoxyphenyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one
CID 43859024
3-(4-chlorophenyl)-5-[(2-chlorophenyl)methyl]-4-(3,4-dichlorophenyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one
CID 43857786
4-(3-ethoxy-4-hydroxyphenyl)-5-(3-imidazol-1-ylpropyl)-3-phenyl-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one
CID 43855507
3-(4-chlorophenyl)-4-(3-ethoxy-4-hydroxyphenyl)-5-methyl-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one
CID 6490806
4-(4-hydroxy-3-methoxyphenyl)-3-phenyl-5-(pyridin-2-ylmethyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one
CID 56959472

Frequently Asked Questions

What is the IUPAC name of 5-[(2-chlorophenyl)methyl]-4-(3-ethoxy-4-hydroxyphenyl)-3-phenyl-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one?
The IUPAC name of 5-[(2-chlorophenyl)methyl]-4-(3-ethoxy-4-hydroxyphenyl)-3-phenyl-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one (CID 43855510) is 5-[(2-chlorophenyl)methyl]-4-(3-ethoxy-4-hydroxyphenyl)-3-phenyl-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one.
What is the SMILES notation for 5-[(2-chlorophenyl)methyl]-4-(3-ethoxy-4-hydroxyphenyl)-3-phenyl-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one?
The canonical SMILES for 5-[(2-chlorophenyl)methyl]-4-(3-ethoxy-4-hydroxyphenyl)-3-phenyl-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one is CCOc1cc(C2c3c(-c4ccccc4)n[nH]c3C(=O)N2Cc2ccccc2Cl)ccc1O.
What is the InChIKey of 5-[(2-chlorophenyl)methyl]-4-(3-ethoxy-4-hydroxyphenyl)-3-phenyl-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one?
The InChIKey is IVQIIQYVXSCOQT-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H22ClN3O3/c1-2-33-21-14-17(12-13-20(21)31)25-22-23(16-8-4-3-5-9-16)28-29-24(22)26(32)30(25)15-18-10-6-7-11-19(18)27/h3-14,25,31H,2,15H2,1H3,(H,28,29).
What are the key properties of 5-[(2-chlorophenyl)methyl]-4-(3-ethoxy-4-hydroxyphenyl)-3-phenyl-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one?
5-[(2-chlorophenyl)methyl]-4-(3-ethoxy-4-hydroxyphenyl)-3-phenyl-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one has a molecular weight of 459.93 g/mol, XLogP of 5.58, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(2-chlorophenyl)methyl]-4-(3-ethoxy-4-hydroxyphenyl)-3-phenyl-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one is sourced from PubChem (CID 43855510), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).