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

C23H24ClN3O3 — CID 4971072

IUPAC3-(5-chloro-2-hydroxy-4-methylphenyl)-4-(4-ethylphenyl)-5-(3-hydroxypropyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one
SMILESCCc1ccc(C2c3c(-c4cc(Cl)c(C)cc4O)n[nH]c3C(=O)N2CCCO)cc1
InChIInChI=1S/C23H24ClN3O3/c1-3-14-5-7-15(8-6-14)22-19-20(16-12-17(24)13(2)11-18(16)29)25-26-21(19)23(30)27(22)9-4-10-28/h5-8,11-12,22,28-29H,3-4,9-10H2,1-2H3,(H,25,26)
InChIKeyYNMDLKBKCXDTNA-UHFFFAOYSA-N
MW425.92 g/mol
LogP4.23
Rot. Bonds6

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

3-(5-chloro-2-hydroxy-4-methylphenyl)-4-(4-ethylphenyl)-5-(3-hydroxypropyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one (PubChem CID 4971072) has the molecular formula C23H24ClN3O3 and a molecular weight of 425.92 g/mol. Its IUPAC name is 3-(5-chloro-2-hydroxy-4-methylphenyl)-4-(4-ethylphenyl)-5-(3-hydroxypropyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one.

Molecular Properties

Compound Name3-(5-chloro-2-hydroxy-4-methylphenyl)-4-(4-ethylphenyl)-5-(3-hydroxypropyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one
PubChem CID4971072
Molecular FormulaC23H24ClN3O3
Molecular Weight425.92 g/mol
Exact Mass425.15
IUPAC Name3-(5-chloro-2-hydroxy-4-methylphenyl)-4-(4-ethylphenyl)-5-(3-hydroxypropyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one
SMILESCCc1ccc(C2c3c(-c4cc(Cl)c(C)cc4O)n[nH]c3C(=O)N2CCCO)cc1
InChIInChI=1S/C23H24ClN3O3/c1-3-14-5-7-15(8-6-14)22-19-20(16-12-17(24)13(2)11-18(16)29)25-26-21(19)23(30)27(22)9-4-10-28/h5-8,11-12,22,28-29H,3-4,9-10H2,1-2H3,(H,25,26)
InChIKeyYNMDLKBKCXDTNA-UHFFFAOYSA-N
XLogP4.23
TPSA89.45 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.92
LogP ≤ 54.23
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

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-propan-2-ylphenyl)-5-propyl-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one
CID 135586847
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)-4-(3,4-dichlorophenyl)-5-(3-methoxypropyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one
CID 135586760
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
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-(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-[2-(3,4-dimethoxyphenyl)ethyl]-4-(4-methylphenyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one
CID 4859941
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)-4-(3-ethoxyphenyl)-5-(2-hydroxyethyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one
CID 4859420
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-(2-methoxyethyl)-4-(4-propoxyphenyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one
CID 135586724

Frequently Asked Questions

What is the IUPAC name of 3-(5-chloro-2-hydroxy-4-methylphenyl)-4-(4-ethylphenyl)-5-(3-hydroxypropyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one?
The IUPAC name of 3-(5-chloro-2-hydroxy-4-methylphenyl)-4-(4-ethylphenyl)-5-(3-hydroxypropyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one (CID 4971072) is 3-(5-chloro-2-hydroxy-4-methylphenyl)-4-(4-ethylphenyl)-5-(3-hydroxypropyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one.
What is the SMILES notation for 3-(5-chloro-2-hydroxy-4-methylphenyl)-4-(4-ethylphenyl)-5-(3-hydroxypropyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one?
The canonical SMILES for 3-(5-chloro-2-hydroxy-4-methylphenyl)-4-(4-ethylphenyl)-5-(3-hydroxypropyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one is CCc1ccc(C2c3c(-c4cc(Cl)c(C)cc4O)n[nH]c3C(=O)N2CCCO)cc1.
What is the InChIKey of 3-(5-chloro-2-hydroxy-4-methylphenyl)-4-(4-ethylphenyl)-5-(3-hydroxypropyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one?
The InChIKey is YNMDLKBKCXDTNA-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24ClN3O3/c1-3-14-5-7-15(8-6-14)22-19-20(16-12-17(24)13(2)11-18(16)29)25-26-21(19)23(30)27(22)9-4-10-28/h5-8,11-12,22,28-29H,3-4,9-10H2,1-2H3,(H,25,26).
What are the key properties of 3-(5-chloro-2-hydroxy-4-methylphenyl)-4-(4-ethylphenyl)-5-(3-hydroxypropyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one?
3-(5-chloro-2-hydroxy-4-methylphenyl)-4-(4-ethylphenyl)-5-(3-hydroxypropyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one has a molecular weight of 425.92 g/mol, XLogP of 4.23, 6 rotatable bonds, 3 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-ethylphenyl)-5-(3-hydroxypropyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one is sourced from PubChem (CID 4971072), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).