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

C19H23N3O2S — CID 74068913

IUPAC3-(3-methoxyphenyl)-5-propyl-4-thiophen-2-yl-1,2,3,3a,4,6a-hexahydropyrrolo[3,4-c]pyrazol-6-one
SMILESCCCN1C(=O)C2NNC(c3cccc(OC)c3)C2C1c1cccs1
InChIInChI=1S/C19H23N3O2S/c1-3-9-22-18(14-8-5-10-25-14)15-16(20-21-17(15)19(22)23)12-6-4-7-13(11-12)24-2/h4-8,10-11,15-18,20-21H,3,9H2,1-2H3
InChIKeyPITGETPTOKQVNB-UHFFFAOYSA-N
MW357.48 g/mol
LogP2.88
Rot. Bonds5

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

3-(3-methoxyphenyl)-5-propyl-4-thiophen-2-yl-1,2,3,3a,4,6a-hexahydropyrrolo[3,4-c]pyrazol-6-one (PubChem CID 74068913) has the molecular formula C19H23N3O2S and a molecular weight of 357.48 g/mol. Its IUPAC name is 3-(3-methoxyphenyl)-5-propyl-4-thiophen-2-yl-1,2,3,3a,4,6a-hexahydropyrrolo[3,4-c]pyrazol-6-one.

Molecular Properties

Compound Name3-(3-methoxyphenyl)-5-propyl-4-thiophen-2-yl-1,2,3,3a,4,6a-hexahydropyrrolo[3,4-c]pyrazol-6-one
PubChem CID74068913
Molecular FormulaC19H23N3O2S
Molecular Weight357.48 g/mol
Exact Mass357.15
IUPAC Name3-(3-methoxyphenyl)-5-propyl-4-thiophen-2-yl-1,2,3,3a,4,6a-hexahydropyrrolo[3,4-c]pyrazol-6-one
SMILESCCCN1C(=O)C2NNC(c3cccc(OC)c3)C2C1c1cccs1
InChIInChI=1S/C19H23N3O2S/c1-3-9-22-18(14-8-5-10-25-14)15-16(20-21-17(15)19(22)23)12-6-4-7-13(11-12)24-2/h4-8,10-11,15-18,20-21H,3,9H2,1-2H3
InChIKeyPITGETPTOKQVNB-UHFFFAOYSA-N
XLogP2.88
TPSA53.60 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.48
LogP ≤ 52.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-(3-methoxyphenyl)-5-propyl-4-thiophen-2-yl-1,2,3,3a,4,6a-hexahydropyrrolo[3,4-c]pyrazol-6-one?
The IUPAC name of 3-(3-methoxyphenyl)-5-propyl-4-thiophen-2-yl-1,2,3,3a,4,6a-hexahydropyrrolo[3,4-c]pyrazol-6-one (CID 74068913) is 3-(3-methoxyphenyl)-5-propyl-4-thiophen-2-yl-1,2,3,3a,4,6a-hexahydropyrrolo[3,4-c]pyrazol-6-one.
What is the SMILES notation for 3-(3-methoxyphenyl)-5-propyl-4-thiophen-2-yl-1,2,3,3a,4,6a-hexahydropyrrolo[3,4-c]pyrazol-6-one?
The canonical SMILES for 3-(3-methoxyphenyl)-5-propyl-4-thiophen-2-yl-1,2,3,3a,4,6a-hexahydropyrrolo[3,4-c]pyrazol-6-one is CCCN1C(=O)C2NNC(c3cccc(OC)c3)C2C1c1cccs1.
What is the InChIKey of 3-(3-methoxyphenyl)-5-propyl-4-thiophen-2-yl-1,2,3,3a,4,6a-hexahydropyrrolo[3,4-c]pyrazol-6-one?
The InChIKey is PITGETPTOKQVNB-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H23N3O2S/c1-3-9-22-18(14-8-5-10-25-14)15-16(20-21-17(15)19(22)23)12-6-4-7-13(11-12)24-2/h4-8,10-11,15-18,20-21H,3,9H2,1-2H3.
What are the key properties of 3-(3-methoxyphenyl)-5-propyl-4-thiophen-2-yl-1,2,3,3a,4,6a-hexahydropyrrolo[3,4-c]pyrazol-6-one?
3-(3-methoxyphenyl)-5-propyl-4-thiophen-2-yl-1,2,3,3a,4,6a-hexahydropyrrolo[3,4-c]pyrazol-6-one has a molecular weight of 357.48 g/mol, XLogP of 2.88, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-methoxyphenyl)-5-propyl-4-thiophen-2-yl-1,2,3,3a,4,6a-hexahydropyrrolo[3,4-c]pyrazol-6-one is sourced from PubChem (CID 74068913), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).