3-(4-chlorophenyl)-4-[4-(3-methylbutoxy)phenyl]-5-(oxolan-2-ylmethyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one

C27H30ClN3O3 — CID 43858143

About 3-(4-chlorophenyl)-4-[4-(3-methylbutoxy)phenyl]-5-(oxolan-2-ylmethyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one

3-(4-chlorophenyl)-4-[4-(3-methylbutoxy)phenyl]-5-(oxolan-2-ylmethyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one (PubChem CID 43858143) has the molecular formula C27H30ClN3O3 and a molecular weight of 480.01 g/mol. Its IUPAC name is 3-(4-chlorophenyl)-4-[4-(3-methylbutoxy)phenyl]-5-(oxolan-2-ylmethyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one.

Molecular Properties

• Compound Name: 3-(4-chlorophenyl)-4-[4-(3-methylbutoxy)phenyl]-5-(oxolan-2-ylmethyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one
• PubChem CID: 43858143
• Molecular Formula: C27H30ClN3O3
• Molecular Weight: 480.01 g/mol
• Exact Mass: 479.20
• IUPAC Name: 3-(4-chlorophenyl)-4-[4-(3-methylbutoxy)phenyl]-5-(oxolan-2-ylmethyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one
• SMILES: CC(C)CCOc1ccc(C2c3c(-c4ccc(Cl)cc4)n[nH]c3C(=O)N2CC2CCCO2)cc1
• InChI: InChI=1S/C27H30ClN3O3/c1-17(2)13-15-34-21-11-7-19(8-12-21)26-23-24(18-5-9-20(28)10-6-18)29-30-25(23)27(32)31(26)16-22-4-3-14-33-22/h5-12,17,22,26H,3-4,13-16H2,1-2H3,(H,29,30)
• InChIKey: NZUUGAYAMFNFMV-UHFFFAOYSA-N
• XLogP: 5.88
• TPSA: 67.45 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 8
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	480.01
LogP ≤ 5	5.88
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 3-(4-chlorophenyl)-4-[4-(3-methylbutoxy)phenyl]-5-(oxolan-2-ylmethyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one?

The IUPAC name of 3-(4-chlorophenyl)-4-[4-(3-methylbutoxy)phenyl]-5-(oxolan-2-ylmethyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one (CID 43858143) is 3-(4-chlorophenyl)-4-[4-(3-methylbutoxy)phenyl]-5-(oxolan-2-ylmethyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one.

What is the SMILES notation for 3-(4-chlorophenyl)-4-[4-(3-methylbutoxy)phenyl]-5-(oxolan-2-ylmethyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one?

The canonical SMILES for 3-(4-chlorophenyl)-4-[4-(3-methylbutoxy)phenyl]-5-(oxolan-2-ylmethyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one is CC(C)CCOc1ccc(C2c3c(-c4ccc(Cl)cc4)n[nH]c3C(=O)N2CC2CCCO2)cc1.

What is the InChIKey of 3-(4-chlorophenyl)-4-[4-(3-methylbutoxy)phenyl]-5-(oxolan-2-ylmethyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one?

The InChIKey is NZUUGAYAMFNFMV-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H30ClN3O3/c1-17(2)13-15-34-21-11-7-19(8-12-21)26-23-24(18-5-9-20(28)10-6-18)29-30-25(23)27(32)31(26)16-22-4-3-14-33-22/h5-12,17,22,26H,3-4,13-16H2,1-2H3,(H,29,30).

What are the key properties of 3-(4-chlorophenyl)-4-[4-(3-methylbutoxy)phenyl]-5-(oxolan-2-ylmethyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one?

3-(4-chlorophenyl)-4-[4-(3-methylbutoxy)phenyl]-5-(oxolan-2-ylmethyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one has a molecular weight of 480.01 g/mol, XLogP of 5.88, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 3-(4-chlorophenyl)-4-[4-(3-methylbutoxy)phenyl]-5-(oxolan-2-ylmethyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one is sourced from PubChem (CID 43858143), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).