3-(5-chloro-2-hydroxy-4-methylphenyl)-4-(4-ethoxyphenyl)-5-[(4-methoxyphenyl)methyl]-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one

C28H26ClN3O4 — CID 135587251

IUPAC3-(5-chloro-2-hydroxy-4-methylphenyl)-4-(4-ethoxyphenyl)-5-[(4-methoxyphenyl)methyl]-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one
SMILESCCOc1ccc(C2c3c(-c4cc(Cl)c(C)cc4O)n[nH]c3C(=O)N2Cc2ccc(OC)cc2)cc1
InChIInChI=1S/C28H26ClN3O4/c1-4-36-20-11-7-18(8-12-20)27-24-25(21-14-22(29)16(2)13-23(21)33)30-31-26(24)28(34)32(27)15-17-5-9-19(35-3)10-6-17/h5-14,27,33H,4,15H2,1-3H3,(H,30,31)
InChIKeyHFTQDCAEBWCNNG-UHFFFAOYSA-N
MW503.99 g/mol
LogP5.90
Rot. Bonds7

About 3-(5-chloro-2-hydroxy-4-methylphenyl)-4-(4-ethoxyphenyl)-5-[(4-methoxyphenyl)methyl]-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one

3-(5-chloro-2-hydroxy-4-methylphenyl)-4-(4-ethoxyphenyl)-5-[(4-methoxyphenyl)methyl]-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one (PubChem CID 135587251) has the molecular formula C28H26ClN3O4 and a molecular weight of 503.99 g/mol. Its IUPAC name is 3-(5-chloro-2-hydroxy-4-methylphenyl)-4-(4-ethoxyphenyl)-5-[(4-methoxyphenyl)methyl]-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one.

Molecular Properties

Compound Name3-(5-chloro-2-hydroxy-4-methylphenyl)-4-(4-ethoxyphenyl)-5-[(4-methoxyphenyl)methyl]-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one
PubChem CID135587251
Molecular FormulaC28H26ClN3O4
Molecular Weight503.99 g/mol
Exact Mass503.16
IUPAC Name3-(5-chloro-2-hydroxy-4-methylphenyl)-4-(4-ethoxyphenyl)-5-[(4-methoxyphenyl)methyl]-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one
SMILESCCOc1ccc(C2c3c(-c4cc(Cl)c(C)cc4O)n[nH]c3C(=O)N2Cc2ccc(OC)cc2)cc1
InChIInChI=1S/C28H26ClN3O4/c1-4-36-20-11-7-18(8-12-20)27-24-25(21-14-22(29)16(2)13-23(21)33)30-31-26(24)28(34)32(27)15-17-5-9-19(35-3)10-6-17/h5-14,27,33H,4,15H2,1-3H3,(H,30,31)
InChIKeyHFTQDCAEBWCNNG-UHFFFAOYSA-N
XLogP5.90
TPSA87.68 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500503.99
LogP ≤ 55.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

3-(5-chloro-2-hydroxy-4-methylphenyl)-4-(4-methoxyphenyl)-5-[(4-methoxyphenyl)methyl]-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one
CID 135587268
4-(4-bromophenyl)-3-(5-chloro-2-hydroxy-4-methylphenyl)-5-[(4-methoxyphenyl)methyl]-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one
CID 135587249
4-(4-butoxy-3-methoxyphenyl)-3-(5-chloro-2-hydroxy-4-methylphenyl)-5-[(4-methoxyphenyl)methyl]-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one
CID 135587264
4-(3-butoxyphenyl)-3-(5-chloro-2-hydroxy-4-methylphenyl)-5-[(4-methoxyphenyl)methyl]-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one
CID 135587273
3-(5-chloro-2-hydroxy-4-methylphenyl)-5-[2-(4-methoxyphenyl)ethyl]-4-(4-pentoxyphenyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one
CID 135587308
3-(5-chloro-2-hydroxy-4-methylphenyl)-4-(3-ethoxy-4-hydroxyphenyl)-5-[2-(4-methoxyphenyl)ethyl]-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one
CID 135587299
3-(5-chloro-2-hydroxy-4-methylphenyl)-5-[(4-fluorophenyl)methyl]-4-(4-hexoxyphenyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one
CID 135587237
3-(5-chloro-2-hydroxy-4-methylphenyl)-4-(4-hexoxy-3-methoxyphenyl)-5-[(4-methoxyphenyl)methyl]-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one
CID 135587288
3-(5-chloro-2-hydroxy-4-methylphenyl)-4-(4-ethylphenyl)-5-[(4-fluorophenyl)methyl]-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one
CID 135587208
3-(5-chloro-2-hydroxy-4-methylphenyl)-4-(4-propoxyphenyl)-5-propyl-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one
CID 135586820
3-(5-chloro-2-hydroxy-4-methylphenyl)-5-(2-methoxyethyl)-4-(4-propoxyphenyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one
CID 135586724
5-butyl-3-(5-chloro-2-hydroxy-4-methylphenyl)-4-(4-propoxyphenyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one
CID 135586870

Frequently Asked Questions

What is the IUPAC name of 3-(5-chloro-2-hydroxy-4-methylphenyl)-4-(4-ethoxyphenyl)-5-[(4-methoxyphenyl)methyl]-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one?
The IUPAC name of 3-(5-chloro-2-hydroxy-4-methylphenyl)-4-(4-ethoxyphenyl)-5-[(4-methoxyphenyl)methyl]-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one (CID 135587251) is 3-(5-chloro-2-hydroxy-4-methylphenyl)-4-(4-ethoxyphenyl)-5-[(4-methoxyphenyl)methyl]-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one.
What is the SMILES notation for 3-(5-chloro-2-hydroxy-4-methylphenyl)-4-(4-ethoxyphenyl)-5-[(4-methoxyphenyl)methyl]-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one?
The canonical SMILES for 3-(5-chloro-2-hydroxy-4-methylphenyl)-4-(4-ethoxyphenyl)-5-[(4-methoxyphenyl)methyl]-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one is CCOc1ccc(C2c3c(-c4cc(Cl)c(C)cc4O)n[nH]c3C(=O)N2Cc2ccc(OC)cc2)cc1.
What is the InChIKey of 3-(5-chloro-2-hydroxy-4-methylphenyl)-4-(4-ethoxyphenyl)-5-[(4-methoxyphenyl)methyl]-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one?
The InChIKey is HFTQDCAEBWCNNG-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H26ClN3O4/c1-4-36-20-11-7-18(8-12-20)27-24-25(21-14-22(29)16(2)13-23(21)33)30-31-26(24)28(34)32(27)15-17-5-9-19(35-3)10-6-17/h5-14,27,33H,4,15H2,1-3H3,(H,30,31).
What are the key properties of 3-(5-chloro-2-hydroxy-4-methylphenyl)-4-(4-ethoxyphenyl)-5-[(4-methoxyphenyl)methyl]-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one?
3-(5-chloro-2-hydroxy-4-methylphenyl)-4-(4-ethoxyphenyl)-5-[(4-methoxyphenyl)methyl]-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one has a molecular weight of 503.99 g/mol, XLogP of 5.90, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(5-chloro-2-hydroxy-4-methylphenyl)-4-(4-ethoxyphenyl)-5-[(4-methoxyphenyl)methyl]-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one is sourced from PubChem (CID 135587251), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).