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

C24H26ClN3O2 — CID 135669631

IUPAC4-(4-tert-butylphenyl)-3-(5-chloro-2-hydroxyphenyl)-5-propyl-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one
SMILESCCCN1C(=O)c2[nH]nc(-c3cc(Cl)ccc3O)c2C1c1ccc(C(C)(C)C)cc1
InChIInChI=1S/C24H26ClN3O2/c1-5-12-28-22(14-6-8-15(9-7-14)24(2,3)4)19-20(26-27-21(19)23(28)30)17-13-16(25)10-11-18(17)29/h6-11,13,22,29H,5,12H2,1-4H3,(H,26,27)
InChIKeyGHZCCBJYPNKITC-UHFFFAOYSA-N
MW423.94 g/mol
LogP5.69
Rot. Bonds4

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

4-(4-tert-butylphenyl)-3-(5-chloro-2-hydroxyphenyl)-5-propyl-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one (PubChem CID 135669631) has the molecular formula C24H26ClN3O2 and a molecular weight of 423.94 g/mol. Its IUPAC name is 4-(4-tert-butylphenyl)-3-(5-chloro-2-hydroxyphenyl)-5-propyl-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one.

Molecular Properties

Compound Name4-(4-tert-butylphenyl)-3-(5-chloro-2-hydroxyphenyl)-5-propyl-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one
PubChem CID135669631
Molecular FormulaC24H26ClN3O2
Molecular Weight423.94 g/mol
Exact Mass423.17
IUPAC Name4-(4-tert-butylphenyl)-3-(5-chloro-2-hydroxyphenyl)-5-propyl-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one
SMILESCCCN1C(=O)c2[nH]nc(-c3cc(Cl)ccc3O)c2C1c1ccc(C(C)(C)C)cc1
InChIInChI=1S/C24H26ClN3O2/c1-5-12-28-22(14-6-8-15(9-7-14)24(2,3)4)19-20(26-27-21(19)23(28)30)17-13-16(25)10-11-18(17)29/h6-11,13,22,29H,5,12H2,1-4H3,(H,26,27)
InChIKeyGHZCCBJYPNKITC-UHFFFAOYSA-N
XLogP5.69
TPSA69.22 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500423.94
LogP ≤ 55.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

4-(4-tert-butylphenyl)-3-(5-chloro-2-hydroxyphenyl)-5-prop-2-enyl-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one
CID 135669784
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-(4-chlorophenyl)-5-(2-hydroxyethyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one
CID 135669418
3-(5-chloro-2-hydroxyphenyl)-4-(4-methylphenyl)-5-pentyl-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one
CID 135669725
(4S)-3-(2-hydroxy-5-methylphenyl)-4-(4-methylphenyl)-5-propyl-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one
CID 136903088
3-(5-chloro-2-hydroxyphenyl)-4-(4-pentoxyphenyl)-5-pentyl-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one
CID 135669748
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-(4-ethylphenyl)-5-(2-methoxyethyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one
CID 135669534
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
(4R)-4-(4-tert-butylphenyl)-5-(2-hydroxyethyl)-3-(2-hydroxyphenyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one
CID 136903009
3-(5-chloro-2-hydroxyphenyl)-4-(4-hexoxyphenyl)-5-(3-hydroxypropyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one
CID 135669513

Frequently Asked Questions

What is the IUPAC name of 4-(4-tert-butylphenyl)-3-(5-chloro-2-hydroxyphenyl)-5-propyl-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one?
The IUPAC name of 4-(4-tert-butylphenyl)-3-(5-chloro-2-hydroxyphenyl)-5-propyl-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one (CID 135669631) is 4-(4-tert-butylphenyl)-3-(5-chloro-2-hydroxyphenyl)-5-propyl-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one.
What is the SMILES notation for 4-(4-tert-butylphenyl)-3-(5-chloro-2-hydroxyphenyl)-5-propyl-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one?
The canonical SMILES for 4-(4-tert-butylphenyl)-3-(5-chloro-2-hydroxyphenyl)-5-propyl-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one is CCCN1C(=O)c2[nH]nc(-c3cc(Cl)ccc3O)c2C1c1ccc(C(C)(C)C)cc1.
What is the InChIKey of 4-(4-tert-butylphenyl)-3-(5-chloro-2-hydroxyphenyl)-5-propyl-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one?
The InChIKey is GHZCCBJYPNKITC-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H26ClN3O2/c1-5-12-28-22(14-6-8-15(9-7-14)24(2,3)4)19-20(26-27-21(19)23(28)30)17-13-16(25)10-11-18(17)29/h6-11,13,22,29H,5,12H2,1-4H3,(H,26,27).
What are the key properties of 4-(4-tert-butylphenyl)-3-(5-chloro-2-hydroxyphenyl)-5-propyl-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one?
4-(4-tert-butylphenyl)-3-(5-chloro-2-hydroxyphenyl)-5-propyl-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one has a molecular weight of 423.94 g/mol, XLogP of 5.69, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-tert-butylphenyl)-3-(5-chloro-2-hydroxyphenyl)-5-propyl-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one is sourced from PubChem (CID 135669631), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).