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

C21H20ClN3O3 — CID 135669702

IUPAC5-butyl-3-(5-chloro-2-hydroxyphenyl)-4-(3-hydroxyphenyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one
SMILESCCCCN1C(=O)c2[nH]nc(-c3cc(Cl)ccc3O)c2C1c1cccc(O)c1
InChIInChI=1S/C21H20ClN3O3/c1-2-3-9-25-20(12-5-4-6-14(26)10-12)17-18(23-24-19(17)21(25)28)15-11-13(22)7-8-16(15)27/h4-8,10-11,20,26-27H,2-3,9H2,1H3,(H,23,24)
InChIKeySDLQAYTUDGIVLF-UHFFFAOYSA-N
MW397.86 g/mol
LogP4.49
Rot. Bonds5

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

5-butyl-3-(5-chloro-2-hydroxyphenyl)-4-(3-hydroxyphenyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one (PubChem CID 135669702) has the molecular formula C21H20ClN3O3 and a molecular weight of 397.86 g/mol. Its IUPAC name is 5-butyl-3-(5-chloro-2-hydroxyphenyl)-4-(3-hydroxyphenyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one.

Molecular Properties

Compound Name5-butyl-3-(5-chloro-2-hydroxyphenyl)-4-(3-hydroxyphenyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one
PubChem CID135669702
Molecular FormulaC21H20ClN3O3
Molecular Weight397.86 g/mol
Exact Mass397.12
IUPAC Name5-butyl-3-(5-chloro-2-hydroxyphenyl)-4-(3-hydroxyphenyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one
SMILESCCCCN1C(=O)c2[nH]nc(-c3cc(Cl)ccc3O)c2C1c1cccc(O)c1
InChIInChI=1S/C21H20ClN3O3/c1-2-3-9-25-20(12-5-4-6-14(26)10-12)17-18(23-24-19(17)21(25)28)15-11-13(22)7-8-16(15)27/h4-8,10-11,20,26-27H,2-3,9H2,1H3,(H,23,24)
InChIKeySDLQAYTUDGIVLF-UHFFFAOYSA-N
XLogP4.49
TPSA89.45 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.86
LogP ≤ 54.49
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

5-butyl-3-(5-chloro-2-hydroxyphenyl)-4-(3-ethoxyphenyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one
CID 135669706
3-(5-chloro-2-hydroxyphenyl)-4-(3-chlorophenyl)-5-(3-hydroxypropyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one
CID 135669497
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)-4-(4-methylphenyl)-5-pentyl-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one
CID 135669725
(4R)-3-(2-hydroxy-5-methylphenyl)-4-(3-hydroxyphenyl)-5-propyl-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one
CID 136711443
3-(5-chloro-2-hydroxyphenyl)-4-(4-pentoxyphenyl)-5-pentyl-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one
CID 135669748
(4S)-4-(3-bromophenyl)-5-butyl-3-(2-hydroxyphenyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one
CID 136767505
3-(5-chloro-2-hydroxyphenyl)-5-(2-hydroxyethyl)-4-phenyl-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one
CID 135669417
4-(4-tert-butylphenyl)-3-(5-chloro-2-hydroxyphenyl)-5-propyl-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one
CID 135669631
5-butyl-3-(5-chloro-2-hydroxyphenyl)-4-[3-methoxy-4-(2-methylpropoxy)phenyl]-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one
CID 135669722
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)-4-(3-ethoxy-4-hydroxyphenyl)-5-propyl-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one
CID 135669635

Frequently Asked Questions

What is the IUPAC name of 5-butyl-3-(5-chloro-2-hydroxyphenyl)-4-(3-hydroxyphenyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one?
The IUPAC name of 5-butyl-3-(5-chloro-2-hydroxyphenyl)-4-(3-hydroxyphenyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one (CID 135669702) is 5-butyl-3-(5-chloro-2-hydroxyphenyl)-4-(3-hydroxyphenyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one.
What is the SMILES notation for 5-butyl-3-(5-chloro-2-hydroxyphenyl)-4-(3-hydroxyphenyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one?
The canonical SMILES for 5-butyl-3-(5-chloro-2-hydroxyphenyl)-4-(3-hydroxyphenyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one is CCCCN1C(=O)c2[nH]nc(-c3cc(Cl)ccc3O)c2C1c1cccc(O)c1.
What is the InChIKey of 5-butyl-3-(5-chloro-2-hydroxyphenyl)-4-(3-hydroxyphenyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one?
The InChIKey is SDLQAYTUDGIVLF-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20ClN3O3/c1-2-3-9-25-20(12-5-4-6-14(26)10-12)17-18(23-24-19(17)21(25)28)15-11-13(22)7-8-16(15)27/h4-8,10-11,20,26-27H,2-3,9H2,1H3,(H,23,24).
What are the key properties of 5-butyl-3-(5-chloro-2-hydroxyphenyl)-4-(3-hydroxyphenyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one?
5-butyl-3-(5-chloro-2-hydroxyphenyl)-4-(3-hydroxyphenyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one has a molecular weight of 397.86 g/mol, XLogP of 4.49, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-butyl-3-(5-chloro-2-hydroxyphenyl)-4-(3-hydroxyphenyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one is sourced from PubChem (CID 135669702), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).