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

C21H20ClN3O3 — CID 666179

IUPAC4-(3-chlorophenyl)-3-(2-hydroxyphenyl)-5-(3-methoxypropyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one
SMILESCOCCCN1C(=O)c2[nH]nc(-c3ccccc3O)c2C1c1cccc(Cl)c1
InChIInChI=1S/C21H20ClN3O3/c1-28-11-5-10-25-20(13-6-4-7-14(22)12-13)17-18(23-24-19(17)21(25)27)15-8-2-3-9-16(15)26/h2-4,6-9,12,20,26H,5,10-11H2,1H3,(H,23,24)
InChIKeyLGWWGJBLIPVTTH-UHFFFAOYSA-N
MW397.86 g/mol
LogP4.02
Rot. Bonds6

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

4-(3-chlorophenyl)-3-(2-hydroxyphenyl)-5-(3-methoxypropyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one (PubChem CID 666179) has the molecular formula C21H20ClN3O3 and a molecular weight of 397.86 g/mol. Its IUPAC name is 4-(3-chlorophenyl)-3-(2-hydroxyphenyl)-5-(3-methoxypropyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one.

Molecular Properties

Compound Name4-(3-chlorophenyl)-3-(2-hydroxyphenyl)-5-(3-methoxypropyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one
PubChem CID666179
Molecular FormulaC21H20ClN3O3
Molecular Weight397.86 g/mol
Exact Mass397.12
IUPAC Name4-(3-chlorophenyl)-3-(2-hydroxyphenyl)-5-(3-methoxypropyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one
SMILESCOCCCN1C(=O)c2[nH]nc(-c3ccccc3O)c2C1c1cccc(Cl)c1
InChIInChI=1S/C21H20ClN3O3/c1-28-11-5-10-25-20(13-6-4-7-14(22)12-13)17-18(23-24-19(17)21(25)27)15-8-2-3-9-16(15)26/h2-4,6-9,12,20,26H,5,10-11H2,1H3,(H,23,24)
InChIKeyLGWWGJBLIPVTTH-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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Related Compounds

3-(5-chloro-2,4-dihydroxyphenyl)-N-ethyl-4-(3-{[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]methyl}phenyl)-1H-pyrazole-5-carboxamide
CID 135749932
4-(3-chlorophenyl)-3-(2-hydroxyphenyl)-5-(3-isopropoxypropyl)-4,5-dihydropyrrolo[3,4-c]pyrazol-6(1H)-one
CID 666534
4-(4-chlorophenyl)-3-(2-hydroxyphenyl)-5-(3-methoxypropyl)-4,5-dihydropyrrolo[3,4-c]pyrazol-6(2H)-one
CID 666852
4-(3-chlorophenyl)-3-(2-hydroxyphenyl)-5-(tetrahydrofuran-2-ylmethyl)-4,5-dihydropyrrolo[3,4-c]pyrazol-6(2H)-one
CID 666946
5-(5-chloro-2-hydroxyphenyl)-N-(1,5-dimethyl-3-oxo-2-phenyl-2,3-dihydro-1H-pyrazol-4-yl)-1H-pyrazole-3-carboxamide
CID 1832400
3-(2-hydroxyphenyl)-4-(3-methoxyphenyl)-5-[2-(4-methoxyphenyl)ethyl]-4,5-dihydropyrrolo[3,4-c]pyrazol-6(2H)-one
CID 4860002
3-(5-chloro-2-methoxyphenyl)-N-[(1R)-1-phenylethyl]-1H-pyrazole-5-carboxamide
CID 49786216
4-[4-(benzyloxy)phenyl]-3-(2-hydroxyphenyl)-5-[3-(propan-2-yloxy)propyl]-4,5-dihydropyrrolo[3,4-c]pyrazol-6(1H)-one
CID 135458527
4-(2-fluorophenyl)-3-(2-hydroxyphenyl)-5-[3-(propan-2-yloxy)propyl]-4,5-dihydropyrrolo[3,4-c]pyrazol-6(1H)-one
CID 135458528
4-[3-(benzyloxy)phenyl]-3-(2-hydroxyphenyl)-5-[3-(propan-2-yloxy)propyl]-4,5-dihydropyrrolo[3,4-c]pyrazol-6(1H)-one
CID 135458529
3-(2-hydroxyphenyl)-4-(4-methylphenyl)-5-(2-phenylethyl)-4,5-dihydropyrrolo[3,4-c]pyrazol-6(1H)-one
CID 135458530
4-[3-(benzyloxy)phenyl]-3-(2-hydroxyphenyl)-5-(3-hydroxypropyl)-4,5-dihydropyrrolo[3,4-c]pyrazol-6(1H)-one
CID 135546701

Frequently Asked Questions

What is the IUPAC name of 4-(3-chlorophenyl)-3-(2-hydroxyphenyl)-5-(3-methoxypropyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one?
The IUPAC name of 4-(3-chlorophenyl)-3-(2-hydroxyphenyl)-5-(3-methoxypropyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one (CID 666179) is 4-(3-chlorophenyl)-3-(2-hydroxyphenyl)-5-(3-methoxypropyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one.
What is the SMILES notation for 4-(3-chlorophenyl)-3-(2-hydroxyphenyl)-5-(3-methoxypropyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one?
The canonical SMILES for 4-(3-chlorophenyl)-3-(2-hydroxyphenyl)-5-(3-methoxypropyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one is COCCCN1C(=O)c2[nH]nc(-c3ccccc3O)c2C1c1cccc(Cl)c1.
What is the InChIKey of 4-(3-chlorophenyl)-3-(2-hydroxyphenyl)-5-(3-methoxypropyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one?
The InChIKey is LGWWGJBLIPVTTH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20ClN3O3/c1-28-11-5-10-25-20(13-6-4-7-14(22)12-13)17-18(23-24-19(17)21(25)27)15-8-2-3-9-16(15)26/h2-4,6-9,12,20,26H,5,10-11H2,1H3,(H,23,24).
What are the key properties of 4-(3-chlorophenyl)-3-(2-hydroxyphenyl)-5-(3-methoxypropyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one?
4-(3-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-(3-chlorophenyl)-3-(2-hydroxyphenyl)-5-(3-methoxypropyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one is sourced from PubChem (CID 666179), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).