4-[4-(3-methylbutoxy)phenyl]-3-(4-methylphenyl)-5-(pyridin-4-ylmethyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one

C29H30N4O2 — CID 43857088

About 4-[4-(3-methylbutoxy)phenyl]-3-(4-methylphenyl)-5-(pyridin-4-ylmethyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one

4-[4-(3-methylbutoxy)phenyl]-3-(4-methylphenyl)-5-(pyridin-4-ylmethyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one (PubChem CID 43857088) has the molecular formula C29H30N4O2 and a molecular weight of 466.59 g/mol. Its IUPAC name is 4-[4-(3-methylbutoxy)phenyl]-3-(4-methylphenyl)-5-(pyridin-4-ylmethyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one.

Molecular Properties

• Compound Name: 4-[4-(3-methylbutoxy)phenyl]-3-(4-methylphenyl)-5-(pyridin-4-ylmethyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one
• PubChem CID: 43857088
• Molecular Formula: C29H30N4O2
• Molecular Weight: 466.59 g/mol
• Exact Mass: 466.24
• IUPAC Name: 4-[4-(3-methylbutoxy)phenyl]-3-(4-methylphenyl)-5-(pyridin-4-ylmethyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one
• SMILES: Cc1ccc(-c2n[nH]c3c2C(c2ccc(OCCC(C)C)cc2)N(Cc2ccncc2)C3=O)cc1
• InChI: InChI=1S/C29H30N4O2/c1-19(2)14-17-35-24-10-8-23(9-11-24)28-25-26(22-6-4-20(3)5-7-22)31-32-27(25)29(34)33(28)18-21-12-15-30-16-13-21/h4-13,15-16,19,28H,14,17-18H2,1-3H3,(H,31,32)
• InChIKey: HZMGMZOOCWUJNJ-UHFFFAOYSA-N
• XLogP: 5.95
• TPSA: 71.11 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 8
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	466.59
LogP ≤ 5	5.95
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

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

The IUPAC name of 4-[4-(3-methylbutoxy)phenyl]-3-(4-methylphenyl)-5-(pyridin-4-ylmethyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one (CID 43857088) is 4-[4-(3-methylbutoxy)phenyl]-3-(4-methylphenyl)-5-(pyridin-4-ylmethyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one.

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

The canonical SMILES for 4-[4-(3-methylbutoxy)phenyl]-3-(4-methylphenyl)-5-(pyridin-4-ylmethyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one is Cc1ccc(-c2n[nH]c3c2C(c2ccc(OCCC(C)C)cc2)N(Cc2ccncc2)C3=O)cc1.

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

The InChIKey is HZMGMZOOCWUJNJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H30N4O2/c1-19(2)14-17-35-24-10-8-23(9-11-24)28-25-26(22-6-4-20(3)5-7-22)31-32-27(25)29(34)33(28)18-21-12-15-30-16-13-21/h4-13,15-16,19,28H,14,17-18H2,1-3H3,(H,31,32).

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

4-[4-(3-methylbutoxy)phenyl]-3-(4-methylphenyl)-5-(pyridin-4-ylmethyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one has a molecular weight of 466.59 g/mol, XLogP of 5.95, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[4-(3-methylbutoxy)phenyl]-3-(4-methylphenyl)-5-(pyridin-4-ylmethyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one is sourced from PubChem (CID 43857088), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).