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

C20H17Cl2N3O3 — CID 135669497

IUPAC3-(5-chloro-2-hydroxyphenyl)-4-(3-chlorophenyl)-5-(3-hydroxypropyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one
SMILESO=C1c2[nH]nc(-c3cc(Cl)ccc3O)c2C(c2cccc(Cl)c2)N1CCCO
InChIInChI=1S/C20H17Cl2N3O3/c21-12-4-1-3-11(9-12)19-16-17(14-10-13(22)5-6-15(14)27)23-24-18(16)20(28)25(19)7-2-8-26/h1,3-6,9-10,19,26-27H,2,7-8H2,(H,23,24)
InChIKeyPHHNSIUPEZZBOI-UHFFFAOYSA-N
MW418.28 g/mol
LogP4.02
Rot. Bonds5

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

3-(5-chloro-2-hydroxyphenyl)-4-(3-chlorophenyl)-5-(3-hydroxypropyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one (PubChem CID 135669497) has the molecular formula C20H17Cl2N3O3 and a molecular weight of 418.28 g/mol. Its IUPAC name is 3-(5-chloro-2-hydroxyphenyl)-4-(3-chlorophenyl)-5-(3-hydroxypropyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one.

Molecular Properties

Compound Name3-(5-chloro-2-hydroxyphenyl)-4-(3-chlorophenyl)-5-(3-hydroxypropyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one
PubChem CID135669497
Molecular FormulaC20H17Cl2N3O3
Molecular Weight418.28 g/mol
Exact Mass417.06
IUPAC Name3-(5-chloro-2-hydroxyphenyl)-4-(3-chlorophenyl)-5-(3-hydroxypropyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one
SMILESO=C1c2[nH]nc(-c3cc(Cl)ccc3O)c2C(c2cccc(Cl)c2)N1CCCO
InChIInChI=1S/C20H17Cl2N3O3/c21-12-4-1-3-11(9-12)19-16-17(14-10-13(22)5-6-15(14)27)23-24-18(16)20(28)25(19)7-2-8-26/h1,3-6,9-10,19,26-27H,2,7-8H2,(H,23,24)
InChIKeyPHHNSIUPEZZBOI-UHFFFAOYSA-N
XLogP4.02
TPSA89.45 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.28
LogP ≤ 54.02
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

3-(5-chloro-2-hydroxyphenyl)-5-(2-hydroxyethyl)-4-phenyl-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one
CID 135669417
5-butyl-3-(5-chloro-2-hydroxyphenyl)-4-(3-hydroxyphenyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one
CID 135669702
3-(5-chloro-2-hydroxyphenyl)-4-(4-chlorophenyl)-5-(2-hydroxyethyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one
CID 135669418
3-(5-chloro-2-hydroxyphenyl)-4-(3-chlorophenyl)-5-[(4-methylphenyl)methyl]-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one
CID 135669956
3-(5-chloro-2-hydroxyphenyl)-4-(3,4-diethoxyphenyl)-5-(3-hydroxypropyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one
CID 135669506
5-butyl-3-(5-chloro-2-hydroxyphenyl)-4-(3-ethoxyphenyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one
CID 135669706
4-(3,4-dichlorophenyl)-3-(2-hydroxyphenyl)-5-(3-hydroxypropyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one
CID 4886232
3-(5-chloro-2-hydroxyphenyl)-5-pentyl-4-(3-propoxyphenyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one
CID 135669754
4-(3-chlorophenyl)-3-(2-hydroxyphenyl)-5-(2-phenylethyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one
CID 4859507
3-(5-chloro-2-hydroxyphenyl)-4-(4-hexoxyphenyl)-5-(3-hydroxypropyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one
CID 135669513
3-(5-chloro-2-hydroxyphenyl)-5-(2-hydroxyethyl)-4-[3-(3-methylbutoxy)phenyl]-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one
CID 135669454
3-(5-chloro-2-hydroxyphenyl)-4-(4-methylphenyl)-5-pentyl-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one
CID 135669725

Frequently Asked Questions

What is the IUPAC name of 3-(5-chloro-2-hydroxyphenyl)-4-(3-chlorophenyl)-5-(3-hydroxypropyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one?
The IUPAC name of 3-(5-chloro-2-hydroxyphenyl)-4-(3-chlorophenyl)-5-(3-hydroxypropyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one (CID 135669497) is 3-(5-chloro-2-hydroxyphenyl)-4-(3-chlorophenyl)-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-chlorophenyl)-5-(3-hydroxypropyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one?
The canonical SMILES for 3-(5-chloro-2-hydroxyphenyl)-4-(3-chlorophenyl)-5-(3-hydroxypropyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one is O=C1c2[nH]nc(-c3cc(Cl)ccc3O)c2C(c2cccc(Cl)c2)N1CCCO.
What is the InChIKey of 3-(5-chloro-2-hydroxyphenyl)-4-(3-chlorophenyl)-5-(3-hydroxypropyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one?
The InChIKey is PHHNSIUPEZZBOI-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17Cl2N3O3/c21-12-4-1-3-11(9-12)19-16-17(14-10-13(22)5-6-15(14)27)23-24-18(16)20(28)25(19)7-2-8-26/h1,3-6,9-10,19,26-27H,2,7-8H2,(H,23,24).
What are the key properties of 3-(5-chloro-2-hydroxyphenyl)-4-(3-chlorophenyl)-5-(3-hydroxypropyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one?
3-(5-chloro-2-hydroxyphenyl)-4-(3-chlorophenyl)-5-(3-hydroxypropyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one has a molecular weight of 418.28 g/mol, XLogP of 4.02, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(5-chloro-2-hydroxyphenyl)-4-(3-chlorophenyl)-5-(3-hydroxypropyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one is sourced from PubChem (CID 135669497), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).