4-(4-chlorophenyl)-3-(2-hydroxyphenyl)-5-(3-methoxypropyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one

C21H20ClN3O3 — CID 666852

IUPAC4-(4-chlorophenyl)-3-(2-hydroxyphenyl)-5-(3-methoxypropyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one
SMILESCOCCCN1C(=O)c2[nH]nc(-c3ccccc3O)c2C1c1ccc(Cl)cc1
InChIInChI=1S/C21H20ClN3O3/c1-28-12-4-11-25-20(13-7-9-14(22)10-8-13)17-18(23-24-19(17)21(25)27)15-5-2-3-6-16(15)26/h2-3,5-10,20,26H,4,11-12H2,1H3,(H,23,24)
InChIKeyGZHLPYHFGKMKBH-UHFFFAOYSA-N
MW397.86 g/mol
LogP4.02
Rot. Bonds6

About 4-(4-chlorophenyl)-3-(2-hydroxyphenyl)-5-(3-methoxypropyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one

4-(4-chlorophenyl)-3-(2-hydroxyphenyl)-5-(3-methoxypropyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one (PubChem CID 666852) has the molecular formula C21H20ClN3O3 and a molecular weight of 397.86 g/mol. Its IUPAC name is 4-(4-chlorophenyl)-3-(2-hydroxyphenyl)-5-(3-methoxypropyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one.

Molecular Properties

Compound Name4-(4-chlorophenyl)-3-(2-hydroxyphenyl)-5-(3-methoxypropyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one
PubChem CID666852
Molecular FormulaC21H20ClN3O3
Molecular Weight397.86 g/mol
Exact Mass397.12
IUPAC Name4-(4-chlorophenyl)-3-(2-hydroxyphenyl)-5-(3-methoxypropyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one
SMILESCOCCCN1C(=O)c2[nH]nc(-c3ccccc3O)c2C1c1ccc(Cl)cc1
InChIInChI=1S/C21H20ClN3O3/c1-28-12-4-11-25-20(13-7-9-14(22)10-8-13)17-18(23-24-19(17)21(25)27)15-5-2-3-6-16(15)26/h2-3,5-10,20,26H,4,11-12H2,1H3,(H,23,24)
InChIKeyGZHLPYHFGKMKBH-UHFFFAOYSA-N
XLogP4.02
TPSA78.45 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.86
LogP ≤ 54.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-(4-chlorophenyl)-3-(2-hydroxyphenyl)-5-(3-methoxypropyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one?
The IUPAC name of 4-(4-chlorophenyl)-3-(2-hydroxyphenyl)-5-(3-methoxypropyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one (CID 666852) is 4-(4-chlorophenyl)-3-(2-hydroxyphenyl)-5-(3-methoxypropyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one.
What is the SMILES notation for 4-(4-chlorophenyl)-3-(2-hydroxyphenyl)-5-(3-methoxypropyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one?
The canonical SMILES for 4-(4-chlorophenyl)-3-(2-hydroxyphenyl)-5-(3-methoxypropyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one is COCCCN1C(=O)c2[nH]nc(-c3ccccc3O)c2C1c1ccc(Cl)cc1.
What is the InChIKey of 4-(4-chlorophenyl)-3-(2-hydroxyphenyl)-5-(3-methoxypropyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one?
The InChIKey is GZHLPYHFGKMKBH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20ClN3O3/c1-28-12-4-11-25-20(13-7-9-14(22)10-8-13)17-18(23-24-19(17)21(25)27)15-5-2-3-6-16(15)26/h2-3,5-10,20,26H,4,11-12H2,1H3,(H,23,24).
What are the key properties of 4-(4-chlorophenyl)-3-(2-hydroxyphenyl)-5-(3-methoxypropyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one?
4-(4-chlorophenyl)-3-(2-hydroxyphenyl)-5-(3-methoxypropyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one has a molecular weight of 397.86 g/mol, XLogP of 4.02, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-chlorophenyl)-3-(2-hydroxyphenyl)-5-(3-methoxypropyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one is sourced from PubChem (CID 666852), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).