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

C24H24ClN3O2 — CID 135669784

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

4-(4-tert-butylphenyl)-3-(5-chloro-2-hydroxyphenyl)-5-prop-2-enyl-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one (PubChem CID 135669784) has the molecular formula C24H24ClN3O2 and a molecular weight of 421.93 g/mol. Its IUPAC name is 4-(4-tert-butylphenyl)-3-(5-chloro-2-hydroxyphenyl)-5-prop-2-enyl-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one.

Molecular Properties

• Compound Name: 4-(4-tert-butylphenyl)-3-(5-chloro-2-hydroxyphenyl)-5-prop-2-enyl-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one
• PubChem CID: 135669784
• Molecular Formula: C24H24ClN3O2
• Molecular Weight: 421.93 g/mol
• Exact Mass: 421.16
• IUPAC Name: 4-(4-tert-butylphenyl)-3-(5-chloro-2-hydroxyphenyl)-5-prop-2-enyl-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one
• SMILES: C=CCN1C(=O)c2[nH]nc(-c3cc(Cl)ccc3O)c2C1c1ccc(C(C)(C)C)cc1
• InChI: InChI=1S/C24H24ClN3O2/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/h5-11,13,22,29H,1,12H2,2-4H3,(H,26,27)
• InChIKey: CFJRJMMMFASYIL-UHFFFAOYSA-N
• XLogP: 5.46
• TPSA: 69.22 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 3
• Rotatable Bonds: 4
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	421.93
LogP ≤ 5	5.46
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-(4-tert-butylphenyl)-3-(5-chloro-2-hydroxyphenyl)-5-prop-2-enyl-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one?

The IUPAC name of 4-(4-tert-butylphenyl)-3-(5-chloro-2-hydroxyphenyl)-5-prop-2-enyl-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one (CID 135669784) is 4-(4-tert-butylphenyl)-3-(5-chloro-2-hydroxyphenyl)-5-prop-2-enyl-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-prop-2-enyl-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one?

The canonical SMILES for 4-(4-tert-butylphenyl)-3-(5-chloro-2-hydroxyphenyl)-5-prop-2-enyl-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one is C=CCN1C(=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-prop-2-enyl-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one?

The InChIKey is CFJRJMMMFASYIL-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H24ClN3O2/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/h5-11,13,22,29H,1,12H2,2-4H3,(H,26,27).

What are the key properties of 4-(4-tert-butylphenyl)-3-(5-chloro-2-hydroxyphenyl)-5-prop-2-enyl-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one?

4-(4-tert-butylphenyl)-3-(5-chloro-2-hydroxyphenyl)-5-prop-2-enyl-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one has a molecular weight of 421.93 g/mol, XLogP of 5.46, 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-prop-2-enyl-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one is sourced from PubChem (CID 135669784), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).