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

C23H24ClN3O4 — CID 135586674

IUPAC3-(5-chloro-2-hydroxy-4-methylphenyl)-5-(2-hydroxyethyl)-4-(3-propoxyphenyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one
SMILESCCCOc1cccc(C2c3c(-c4cc(Cl)c(C)cc4O)n[nH]c3C(=O)N2CCO)c1
InChIInChI=1S/C23H24ClN3O4/c1-3-9-31-15-6-4-5-14(11-15)22-19-20(16-12-17(24)13(2)10-18(16)29)25-26-21(19)23(30)27(22)7-8-28/h4-6,10-12,22,28-29H,3,7-9H2,1-2H3,(H,25,26)
InChIKeyHHZOPHANSSXMJG-UHFFFAOYSA-N
MW441.92 g/mol
LogP4.07
Rot. Bonds7

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

3-(5-chloro-2-hydroxy-4-methylphenyl)-5-(2-hydroxyethyl)-4-(3-propoxyphenyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one (PubChem CID 135586674) has the molecular formula C23H24ClN3O4 and a molecular weight of 441.92 g/mol. Its IUPAC name is 3-(5-chloro-2-hydroxy-4-methylphenyl)-5-(2-hydroxyethyl)-4-(3-propoxyphenyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one.

Molecular Properties

Compound Name3-(5-chloro-2-hydroxy-4-methylphenyl)-5-(2-hydroxyethyl)-4-(3-propoxyphenyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one
PubChem CID135586674
Molecular FormulaC23H24ClN3O4
Molecular Weight441.92 g/mol
Exact Mass441.15
IUPAC Name3-(5-chloro-2-hydroxy-4-methylphenyl)-5-(2-hydroxyethyl)-4-(3-propoxyphenyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one
SMILESCCCOc1cccc(C2c3c(-c4cc(Cl)c(C)cc4O)n[nH]c3C(=O)N2CCO)c1
InChIInChI=1S/C23H24ClN3O4/c1-3-9-31-15-6-4-5-14(11-15)22-19-20(16-12-17(24)13(2)10-18(16)29)25-26-21(19)23(30)27(22)7-8-28/h4-6,10-12,22,28-29H,3,7-9H2,1-2H3,(H,25,26)
InChIKeyHHZOPHANSSXMJG-UHFFFAOYSA-N
XLogP4.07
TPSA98.68 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.92
LogP ≤ 54.07
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

3-(5-chloro-2-hydroxy-4-methylphenyl)-4-(3-ethoxyphenyl)-5-(2-hydroxyethyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one
CID 4859420
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-propoxyphenyl)-5-propyl-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one
CID 135586820
(4R)-3-(2-hydroxy-5-methylphenyl)-5-(3-hydroxypropyl)-4-(3-propoxyphenyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one
CID 135888293
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
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-hydroxyphenyl)-5-pentyl-4-(3-propoxyphenyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one
CID 135669754
3-(5-chloro-2-hydroxyphenyl)-5-(2-hydroxyethyl)-4-[3-(3-methylbutoxy)phenyl]-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one
CID 135669454
(4R)-4-(3-butoxyphenyl)-3-(2-hydroxyphenyl)-5-(3-hydroxypropyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one
CID 136902905
(4R)-4-(3-butoxyphenyl)-3-(2-hydroxy-4,6-dimethylphenyl)-5-(2-hydroxyethyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one
CID 136783788
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

Frequently Asked Questions

What is the IUPAC name of 3-(5-chloro-2-hydroxy-4-methylphenyl)-5-(2-hydroxyethyl)-4-(3-propoxyphenyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one?
The IUPAC name of 3-(5-chloro-2-hydroxy-4-methylphenyl)-5-(2-hydroxyethyl)-4-(3-propoxyphenyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one (CID 135586674) is 3-(5-chloro-2-hydroxy-4-methylphenyl)-5-(2-hydroxyethyl)-4-(3-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-hydroxyethyl)-4-(3-propoxyphenyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one?
The canonical SMILES for 3-(5-chloro-2-hydroxy-4-methylphenyl)-5-(2-hydroxyethyl)-4-(3-propoxyphenyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one is CCCOc1cccc(C2c3c(-c4cc(Cl)c(C)cc4O)n[nH]c3C(=O)N2CCO)c1.
What is the InChIKey of 3-(5-chloro-2-hydroxy-4-methylphenyl)-5-(2-hydroxyethyl)-4-(3-propoxyphenyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one?
The InChIKey is HHZOPHANSSXMJG-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24ClN3O4/c1-3-9-31-15-6-4-5-14(11-15)22-19-20(16-12-17(24)13(2)10-18(16)29)25-26-21(19)23(30)27(22)7-8-28/h4-6,10-12,22,28-29H,3,7-9H2,1-2H3,(H,25,26).
What are the key properties of 3-(5-chloro-2-hydroxy-4-methylphenyl)-5-(2-hydroxyethyl)-4-(3-propoxyphenyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one?
3-(5-chloro-2-hydroxy-4-methylphenyl)-5-(2-hydroxyethyl)-4-(3-propoxyphenyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one has a molecular weight of 441.92 g/mol, XLogP of 4.07, 7 rotatable bonds, 3 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-hydroxyethyl)-4-(3-propoxyphenyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one is sourced from PubChem (CID 135586674), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).