3-(5-chloro-2-hydroxyphenyl)-4-(3,4-diethoxyphenyl)-5-(3-hydroxypropyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one

C24H26ClN3O5 — CID 135669506

IUPAC3-(5-chloro-2-hydroxyphenyl)-4-(3,4-diethoxyphenyl)-5-(3-hydroxypropyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one
SMILESCCOc1ccc(C2c3c(-c4cc(Cl)ccc4O)n[nH]c3C(=O)N2CCCO)cc1OCC
InChIInChI=1S/C24H26ClN3O5/c1-3-32-18-9-6-14(12-19(18)33-4-2)23-20-21(16-13-15(25)7-8-17(16)30)26-27-22(20)24(31)28(23)10-5-11-29/h6-9,12-13,23,29-30H,3-5,10-11H2,1-2H3,(H,26,27)
InChIKeyVVPMZYQUDYROBU-UHFFFAOYSA-N
MW471.94 g/mol
LogP4.16
Rot. Bonds9

About 3-(5-chloro-2-hydroxyphenyl)-4-(3,4-diethoxyphenyl)-5-(3-hydroxypropyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one

3-(5-chloro-2-hydroxyphenyl)-4-(3,4-diethoxyphenyl)-5-(3-hydroxypropyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one (PubChem CID 135669506) has the molecular formula C24H26ClN3O5 and a molecular weight of 471.94 g/mol. Its IUPAC name is 3-(5-chloro-2-hydroxyphenyl)-4-(3,4-diethoxyphenyl)-5-(3-hydroxypropyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one.

Molecular Properties

Compound Name3-(5-chloro-2-hydroxyphenyl)-4-(3,4-diethoxyphenyl)-5-(3-hydroxypropyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one
PubChem CID135669506
Molecular FormulaC24H26ClN3O5
Molecular Weight471.94 g/mol
Exact Mass471.16
IUPAC Name3-(5-chloro-2-hydroxyphenyl)-4-(3,4-diethoxyphenyl)-5-(3-hydroxypropyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one
SMILESCCOc1ccc(C2c3c(-c4cc(Cl)ccc4O)n[nH]c3C(=O)N2CCCO)cc1OCC
InChIInChI=1S/C24H26ClN3O5/c1-3-32-18-9-6-14(12-19(18)33-4-2)23-20-21(16-13-15(25)7-8-17(16)30)26-27-22(20)24(31)28(23)10-5-11-29/h6-9,12-13,23,29-30H,3-5,10-11H2,1-2H3,(H,26,27)
InChIKeyVVPMZYQUDYROBU-UHFFFAOYSA-N
XLogP4.16
TPSA107.91 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500471.94
LogP ≤ 54.16
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Related Compounds

3-(5-chloro-2-hydroxyphenyl)-4-(3-ethoxy-4-prop-2-enoxyphenyl)-5-(3-hydroxypropyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one
CID 135669508
3-(5-chloro-2-hydroxyphenyl)-4-(3-ethoxy-4-propoxyphenyl)-5-propyl-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one
CID 135669660
3-(5-chloro-2-hydroxyphenyl)-4-(3-ethoxy-4-hydroxyphenyl)-5-propyl-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one
CID 135669635
3-(5-chloro-2-hydroxyphenyl)-4-(3-ethoxy-4-prop-2-enoxyphenyl)-5-propyl-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one
CID 135669661
3-(5-chloro-2-hydroxyphenyl)-4-(3,4-diethoxyphenyl)-5-[(4-fluorophenyl)methyl]-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one
CID 135670067
(4S)-4-(3-ethoxy-4-hydroxyphenyl)-3-(2-hydroxy-5-methylphenyl)-5-(3-hydroxypropyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one
CID 135950892
4-(4-butoxy-3-ethoxyphenyl)-3-(2-hydroxyphenyl)-5-(3-hydroxypropyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one
CID 135555233
3-(5-chloro-2-hydroxyphenyl)-5-[2-(3,4-dimethoxyphenyl)ethyl]-4-(4-ethoxy-3-methoxyphenyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one
CID 135670191
4-(3,4-diethoxyphenyl)-5-(2-hydroxyethyl)-3-(2-hydroxyphenyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one
CID 135555229
3-(5-chloro-2-hydroxyphenyl)-4-(4-hexoxy-3-methoxyphenyl)-5-(2-hydroxyethyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one
CID 135669465
3-(5-chloro-2-hydroxyphenyl)-4-(4-hexoxy-3-methoxyphenyl)-5-pentyl-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one
CID 135669771
3-(5-chloro-2-hydroxyphenyl)-4-(3-ethoxy-4-pentoxyphenyl)-5-prop-2-enyl-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one
CID 135669817

Frequently Asked Questions

What is the IUPAC name of 3-(5-chloro-2-hydroxyphenyl)-4-(3,4-diethoxyphenyl)-5-(3-hydroxypropyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one?
The IUPAC name of 3-(5-chloro-2-hydroxyphenyl)-4-(3,4-diethoxyphenyl)-5-(3-hydroxypropyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one (CID 135669506) is 3-(5-chloro-2-hydroxyphenyl)-4-(3,4-diethoxyphenyl)-5-(3-hydroxypropyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one.
What is the SMILES notation for 3-(5-chloro-2-hydroxyphenyl)-4-(3,4-diethoxyphenyl)-5-(3-hydroxypropyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one?
The canonical SMILES for 3-(5-chloro-2-hydroxyphenyl)-4-(3,4-diethoxyphenyl)-5-(3-hydroxypropyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one is CCOc1ccc(C2c3c(-c4cc(Cl)ccc4O)n[nH]c3C(=O)N2CCCO)cc1OCC.
What is the InChIKey of 3-(5-chloro-2-hydroxyphenyl)-4-(3,4-diethoxyphenyl)-5-(3-hydroxypropyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one?
The InChIKey is VVPMZYQUDYROBU-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H26ClN3O5/c1-3-32-18-9-6-14(12-19(18)33-4-2)23-20-21(16-13-15(25)7-8-17(16)30)26-27-22(20)24(31)28(23)10-5-11-29/h6-9,12-13,23,29-30H,3-5,10-11H2,1-2H3,(H,26,27).
What are the key properties of 3-(5-chloro-2-hydroxyphenyl)-4-(3,4-diethoxyphenyl)-5-(3-hydroxypropyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one?
3-(5-chloro-2-hydroxyphenyl)-4-(3,4-diethoxyphenyl)-5-(3-hydroxypropyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one has a molecular weight of 471.94 g/mol, XLogP of 4.16, 9 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(5-chloro-2-hydroxyphenyl)-4-(3,4-diethoxyphenyl)-5-(3-hydroxypropyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one is sourced from PubChem (CID 135669506), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).