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

C24H26ClN3O4 — CID 135586724

IUPAC3-(5-chloro-2-hydroxy-4-methylphenyl)-5-(2-methoxyethyl)-4-(4-propoxyphenyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one
SMILESCCCOc1ccc(C2c3c(-c4cc(Cl)c(C)cc4O)n[nH]c3C(=O)N2CCOC)cc1
InChIInChI=1S/C24H26ClN3O4/c1-4-10-32-16-7-5-15(6-8-16)23-20-21(17-13-18(25)14(2)12-19(17)29)26-27-22(20)24(30)28(23)9-11-31-3/h5-8,12-13,23,29H,4,9-11H2,1-3H3,(H,26,27)
InChIKeyFICPENJTFYCCDG-UHFFFAOYSA-N
MW455.94 g/mol
LogP4.72
Rot. Bonds8

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

3-(5-chloro-2-hydroxy-4-methylphenyl)-5-(2-methoxyethyl)-4-(4-propoxyphenyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one (PubChem CID 135586724) has the molecular formula C24H26ClN3O4 and a molecular weight of 455.94 g/mol. Its IUPAC name is 3-(5-chloro-2-hydroxy-4-methylphenyl)-5-(2-methoxyethyl)-4-(4-propoxyphenyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one.

Molecular Properties

Compound Name3-(5-chloro-2-hydroxy-4-methylphenyl)-5-(2-methoxyethyl)-4-(4-propoxyphenyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one
PubChem CID135586724
Molecular FormulaC24H26ClN3O4
Molecular Weight455.94 g/mol
Exact Mass455.16
IUPAC Name3-(5-chloro-2-hydroxy-4-methylphenyl)-5-(2-methoxyethyl)-4-(4-propoxyphenyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one
SMILESCCCOc1ccc(C2c3c(-c4cc(Cl)c(C)cc4O)n[nH]c3C(=O)N2CCOC)cc1
InChIInChI=1S/C24H26ClN3O4/c1-4-10-32-16-7-5-15(6-8-16)23-20-21(17-13-18(25)14(2)12-19(17)29)26-27-22(20)24(30)28(23)9-11-31-3/h5-8,12-13,23,29H,4,9-11H2,1-3H3,(H,26,27)
InChIKeyFICPENJTFYCCDG-UHFFFAOYSA-N
XLogP4.72
TPSA87.68 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.94
LogP ≤ 54.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

3-(5-chloro-2-hydroxy-4-methylphenyl)-4-(4-propoxyphenyl)-5-propyl-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one
CID 135586820
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-(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)-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)-5-(3-methoxypropyl)-4-(4-phenylmethoxyphenyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one
CID 135586774
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)-4-(4-pentoxyphenyl)-5-prop-2-enyl-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one
CID 135586978
3-(5-chloro-2-hydroxy-4-methylphenyl)-4-(3,4-dichlorophenyl)-5-(3-methoxypropyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one
CID 135586760
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)-4-(4-ethoxyphenyl)-5-[(4-methoxyphenyl)methyl]-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one
CID 135587251
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

Frequently Asked Questions

What is the IUPAC name of 3-(5-chloro-2-hydroxy-4-methylphenyl)-5-(2-methoxyethyl)-4-(4-propoxyphenyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one?
The IUPAC name of 3-(5-chloro-2-hydroxy-4-methylphenyl)-5-(2-methoxyethyl)-4-(4-propoxyphenyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one (CID 135586724) is 3-(5-chloro-2-hydroxy-4-methylphenyl)-5-(2-methoxyethyl)-4-(4-propoxyphenyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one.
What is the SMILES notation for 3-(5-chloro-2-hydroxy-4-methylphenyl)-5-(2-methoxyethyl)-4-(4-propoxyphenyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one?
The canonical SMILES for 3-(5-chloro-2-hydroxy-4-methylphenyl)-5-(2-methoxyethyl)-4-(4-propoxyphenyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one is CCCOc1ccc(C2c3c(-c4cc(Cl)c(C)cc4O)n[nH]c3C(=O)N2CCOC)cc1.
What is the InChIKey of 3-(5-chloro-2-hydroxy-4-methylphenyl)-5-(2-methoxyethyl)-4-(4-propoxyphenyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one?
The InChIKey is FICPENJTFYCCDG-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H26ClN3O4/c1-4-10-32-16-7-5-15(6-8-16)23-20-21(17-13-18(25)14(2)12-19(17)29)26-27-22(20)24(30)28(23)9-11-31-3/h5-8,12-13,23,29H,4,9-11H2,1-3H3,(H,26,27).
What are the key properties of 3-(5-chloro-2-hydroxy-4-methylphenyl)-5-(2-methoxyethyl)-4-(4-propoxyphenyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one?
3-(5-chloro-2-hydroxy-4-methylphenyl)-5-(2-methoxyethyl)-4-(4-propoxyphenyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one has a molecular weight of 455.94 g/mol, XLogP of 4.72, 8 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)-5-(2-methoxyethyl)-4-(4-propoxyphenyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one is sourced from PubChem (CID 135586724), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).