3-(5-chloro-2-hydroxy-4-methylphenyl)-4-(4-propoxyphenyl)-5-propyl-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one

C24H26ClN3O3 — CID 135586820

IUPAC3-(5-chloro-2-hydroxy-4-methylphenyl)-4-(4-propoxyphenyl)-5-propyl-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one
SMILESCCCOc1ccc(C2c3c(-c4cc(Cl)c(C)cc4O)n[nH]c3C(=O)N2CCC)cc1
InChIInChI=1S/C24H26ClN3O3/c1-4-10-28-23(15-6-8-16(9-7-15)31-11-5-2)20-21(26-27-22(20)24(28)30)17-13-18(25)14(3)12-19(17)29/h6-9,12-13,23,29H,4-5,10-11H2,1-3H3,(H,26,27)
InChIKeyOHSKFBYOLJADGC-UHFFFAOYSA-N
MW439.94 g/mol
LogP5.49
Rot. Bonds7

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

3-(5-chloro-2-hydroxy-4-methylphenyl)-4-(4-propoxyphenyl)-5-propyl-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one (PubChem CID 135586820) has the molecular formula C24H26ClN3O3 and a molecular weight of 439.94 g/mol. Its IUPAC name is 3-(5-chloro-2-hydroxy-4-methylphenyl)-4-(4-propoxyphenyl)-5-propyl-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one.

Molecular Properties

Compound Name3-(5-chloro-2-hydroxy-4-methylphenyl)-4-(4-propoxyphenyl)-5-propyl-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one
PubChem CID135586820
Molecular FormulaC24H26ClN3O3
Molecular Weight439.94 g/mol
Exact Mass439.17
IUPAC Name3-(5-chloro-2-hydroxy-4-methylphenyl)-4-(4-propoxyphenyl)-5-propyl-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one
SMILESCCCOc1ccc(C2c3c(-c4cc(Cl)c(C)cc4O)n[nH]c3C(=O)N2CCC)cc1
InChIInChI=1S/C24H26ClN3O3/c1-4-10-28-23(15-6-8-16(9-7-15)31-11-5-2)20-21(26-27-22(20)24(28)30)17-13-18(25)14(3)12-19(17)29/h6-9,12-13,23,29H,4-5,10-11H2,1-3H3,(H,26,27)
InChIKeyOHSKFBYOLJADGC-UHFFFAOYSA-N
XLogP5.49
TPSA78.45 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500439.94
LogP ≤ 55.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

5-butyl-3-(5-chloro-2-hydroxy-4-methylphenyl)-4-(4-propoxyphenyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one
CID 135586870
3-(5-chloro-2-hydroxy-4-methylphenyl)-5-(2-methoxyethyl)-4-(4-propoxyphenyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one
CID 135586724
3-(5-chloro-2-hydroxy-4-methylphenyl)-5-(3-propan-2-yloxypropyl)-4-(4-propoxyphenyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one
CID 135587414
3-(5-chloro-2-hydroxy-4-methylphenyl)-5-prop-2-enyl-4-(4-propoxyphenyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one
CID 135586971
3-(5-chloro-2-hydroxy-4-methylphenyl)-4-(4-propan-2-ylphenyl)-5-propyl-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one
CID 135586847
3-(5-chloro-2-hydroxy-4-methylphenyl)-5-(2-hydroxyethyl)-4-(3-propoxyphenyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one
CID 135586674
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-(4-pentoxyphenyl)-5-prop-2-enyl-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one
CID 135586978
4-(3-butoxyphenyl)-5-butyl-3-(5-chloro-2-hydroxy-4-methylphenyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one
CID 135586885
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-(3-methoxy-4-pentoxyphenyl)-5-propyl-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one
CID 135586810
3-(5-chloro-2-hydroxy-4-methylphenyl)-4-(3-ethoxy-4-propoxyphenyl)-5-pentyl-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one
CID 135586942

Frequently Asked Questions

What is the IUPAC name of 3-(5-chloro-2-hydroxy-4-methylphenyl)-4-(4-propoxyphenyl)-5-propyl-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one?
The IUPAC name of 3-(5-chloro-2-hydroxy-4-methylphenyl)-4-(4-propoxyphenyl)-5-propyl-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one (CID 135586820) is 3-(5-chloro-2-hydroxy-4-methylphenyl)-4-(4-propoxyphenyl)-5-propyl-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one.
What is the SMILES notation for 3-(5-chloro-2-hydroxy-4-methylphenyl)-4-(4-propoxyphenyl)-5-propyl-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one?
The canonical SMILES for 3-(5-chloro-2-hydroxy-4-methylphenyl)-4-(4-propoxyphenyl)-5-propyl-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one is CCCOc1ccc(C2c3c(-c4cc(Cl)c(C)cc4O)n[nH]c3C(=O)N2CCC)cc1.
What is the InChIKey of 3-(5-chloro-2-hydroxy-4-methylphenyl)-4-(4-propoxyphenyl)-5-propyl-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one?
The InChIKey is OHSKFBYOLJADGC-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H26ClN3O3/c1-4-10-28-23(15-6-8-16(9-7-15)31-11-5-2)20-21(26-27-22(20)24(28)30)17-13-18(25)14(3)12-19(17)29/h6-9,12-13,23,29H,4-5,10-11H2,1-3H3,(H,26,27).
What are the key properties of 3-(5-chloro-2-hydroxy-4-methylphenyl)-4-(4-propoxyphenyl)-5-propyl-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one?
3-(5-chloro-2-hydroxy-4-methylphenyl)-4-(4-propoxyphenyl)-5-propyl-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one has a molecular weight of 439.94 g/mol, XLogP of 5.49, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(5-chloro-2-hydroxy-4-methylphenyl)-4-(4-propoxyphenyl)-5-propyl-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one is sourced from PubChem (CID 135586820), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).