5-[3-(dibutylamino)propyl]-3,4-bis(4-methoxyphenyl)-1,2,3,3a,4,6a-hexahydropyrrolo[3,4-c]pyrazol-6-one

C30H44N4O3 — CID 78383593

IUPAC5-[3-(dibutylamino)propyl]-3,4-bis(4-methoxyphenyl)-1,2,3,3a,4,6a-hexahydropyrrolo[3,4-c]pyrazol-6-one
SMILESCCCCN(CCCC)CCCN1C(=O)C2NNC(c3ccc(OC)cc3)C2C1c1ccc(OC)cc1
InChIInChI=1S/C30H44N4O3/c1-5-7-18-33(19-8-6-2)20-9-21-34-29(23-12-16-25(37-4)17-13-23)26-27(31-32-28(26)30(34)35)22-10-14-24(36-3)15-11-22/h10-17,26-29,31-32H,5-9,18-21H2,1-4H3
InChIKeyXWVFAUUBJYEEMX-UHFFFAOYSA-N
MW508.71 g/mol
LogP4.71
Rot. Bonds14

About 5-[3-(dibutylamino)propyl]-3,4-bis(4-methoxyphenyl)-1,2,3,3a,4,6a-hexahydropyrrolo[3,4-c]pyrazol-6-one

5-[3-(dibutylamino)propyl]-3,4-bis(4-methoxyphenyl)-1,2,3,3a,4,6a-hexahydropyrrolo[3,4-c]pyrazol-6-one (PubChem CID 78383593) has the molecular formula C30H44N4O3 and a molecular weight of 508.71 g/mol. Its IUPAC name is 5-[3-(dibutylamino)propyl]-3,4-bis(4-methoxyphenyl)-1,2,3,3a,4,6a-hexahydropyrrolo[3,4-c]pyrazol-6-one.

Molecular Properties

Compound Name5-[3-(dibutylamino)propyl]-3,4-bis(4-methoxyphenyl)-1,2,3,3a,4,6a-hexahydropyrrolo[3,4-c]pyrazol-6-one
PubChem CID78383593
Molecular FormulaC30H44N4O3
Molecular Weight508.71 g/mol
Exact Mass508.34
IUPAC Name5-[3-(dibutylamino)propyl]-3,4-bis(4-methoxyphenyl)-1,2,3,3a,4,6a-hexahydropyrrolo[3,4-c]pyrazol-6-one
SMILESCCCCN(CCCC)CCCN1C(=O)C2NNC(c3ccc(OC)cc3)C2C1c1ccc(OC)cc1
InChIInChI=1S/C30H44N4O3/c1-5-7-18-33(19-8-6-2)20-9-21-34-29(23-12-16-25(37-4)17-13-23)26-27(31-32-28(26)30(34)35)22-10-14-24(36-3)15-11-22/h10-17,26-29,31-32H,5-9,18-21H2,1-4H3
InChIKeyXWVFAUUBJYEEMX-UHFFFAOYSA-N
XLogP4.71
TPSA66.07 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds14
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500508.71
LogP ≤ 54.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 5-[3-(dibutylamino)propyl]-3,4-bis(4-methoxyphenyl)-1,2,3,3a,4,6a-hexahydropyrrolo[3,4-c]pyrazol-6-one?
The IUPAC name of 5-[3-(dibutylamino)propyl]-3,4-bis(4-methoxyphenyl)-1,2,3,3a,4,6a-hexahydropyrrolo[3,4-c]pyrazol-6-one (CID 78383593) is 5-[3-(dibutylamino)propyl]-3,4-bis(4-methoxyphenyl)-1,2,3,3a,4,6a-hexahydropyrrolo[3,4-c]pyrazol-6-one.
What is the SMILES notation for 5-[3-(dibutylamino)propyl]-3,4-bis(4-methoxyphenyl)-1,2,3,3a,4,6a-hexahydropyrrolo[3,4-c]pyrazol-6-one?
The canonical SMILES for 5-[3-(dibutylamino)propyl]-3,4-bis(4-methoxyphenyl)-1,2,3,3a,4,6a-hexahydropyrrolo[3,4-c]pyrazol-6-one is CCCCN(CCCC)CCCN1C(=O)C2NNC(c3ccc(OC)cc3)C2C1c1ccc(OC)cc1.
What is the InChIKey of 5-[3-(dibutylamino)propyl]-3,4-bis(4-methoxyphenyl)-1,2,3,3a,4,6a-hexahydropyrrolo[3,4-c]pyrazol-6-one?
The InChIKey is XWVFAUUBJYEEMX-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H44N4O3/c1-5-7-18-33(19-8-6-2)20-9-21-34-29(23-12-16-25(37-4)17-13-23)26-27(31-32-28(26)30(34)35)22-10-14-24(36-3)15-11-22/h10-17,26-29,31-32H,5-9,18-21H2,1-4H3.
What are the key properties of 5-[3-(dibutylamino)propyl]-3,4-bis(4-methoxyphenyl)-1,2,3,3a,4,6a-hexahydropyrrolo[3,4-c]pyrazol-6-one?
5-[3-(dibutylamino)propyl]-3,4-bis(4-methoxyphenyl)-1,2,3,3a,4,6a-hexahydropyrrolo[3,4-c]pyrazol-6-one has a molecular weight of 508.71 g/mol, XLogP of 4.71, 14 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[3-(dibutylamino)propyl]-3,4-bis(4-methoxyphenyl)-1,2,3,3a,4,6a-hexahydropyrrolo[3,4-c]pyrazol-6-one is sourced from PubChem (CID 78383593), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).