1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-[2-(4-methoxyphenyl)ethyl]-5,6-dihydro-4H-pyrrolo[2,3-c]pyrazole

C22H23N3O3 — CID 3891645

IUPAC1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-[2-(4-methoxyphenyl)ethyl]-5,6-dihydro-4H-pyrrolo[2,3-c]pyrazole
SMILESCOc1ccc(CCc2nn(-c3ccc4c(c3)OCCO4)c3c2CCN3)cc1
InChIInChI=1S/C22H23N3O3/c1-26-17-6-2-15(3-7-17)4-8-19-18-10-11-23-22(18)25(24-19)16-5-9-20-21(14-16)28-13-12-27-20/h2-3,5-7,9,14,23H,4,8,10-13H2,1H3
InChIKeyVHFLUPOXWNNWDB-UHFFFAOYSA-N
MW377.44 g/mol
LogP3.41
Rot. Bonds5

About 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-[2-(4-methoxyphenyl)ethyl]-5,6-dihydro-4H-pyrrolo[2,3-c]pyrazole

1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-[2-(4-methoxyphenyl)ethyl]-5,6-dihydro-4H-pyrrolo[2,3-c]pyrazole (PubChem CID 3891645) has the molecular formula C22H23N3O3 and a molecular weight of 377.44 g/mol. Its IUPAC name is 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-[2-(4-methoxyphenyl)ethyl]-5,6-dihydro-4H-pyrrolo[2,3-c]pyrazole.

Molecular Properties

Compound Name1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-[2-(4-methoxyphenyl)ethyl]-5,6-dihydro-4H-pyrrolo[2,3-c]pyrazole
PubChem CID3891645
Molecular FormulaC22H23N3O3
Molecular Weight377.44 g/mol
Exact Mass377.17
IUPAC Name1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-[2-(4-methoxyphenyl)ethyl]-5,6-dihydro-4H-pyrrolo[2,3-c]pyrazole
SMILESCOc1ccc(CCc2nn(-c3ccc4c(c3)OCCO4)c3c2CCN3)cc1
InChIInChI=1S/C22H23N3O3/c1-26-17-6-2-15(3-7-17)4-8-19-18-10-11-23-22(18)25(24-19)16-5-9-20-21(14-16)28-13-12-27-20/h2-3,5-7,9,14,23H,4,8,10-13H2,1H3
InChIKeyVHFLUPOXWNNWDB-UHFFFAOYSA-N
XLogP3.41
TPSA57.54 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.44
LogP ≤ 53.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

1-(3,4-dichlorophenyl)-3-[2-(4-methoxyphenyl)ethyl]-5,6-dihydro-4H-pyrrolo[2,3-c]pyrazole
CID 4240137
3-[2-(4-methoxyphenyl)ethyl]-1-(4-nitrophenyl)-5,6-dihydro-4H-pyrrolo[2,3-c]pyrazole
CID 4597685
1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-propan-2-yl-5,6-dihydro-4H-pyrrolo[3,2-d]pyrazole
CID 5140117
1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-(3,4-dimethoxyphenyl)-5,6-dihydro-4H-pyrrolo[3,2-d]pyrazole
CID 3928601
1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-(piperidin-1-ylmethyl)-5,6,7,8-tetrahydro-4H-pyrazolo[3,4-b]azepine
CID 3368273
1-(4-methoxyphenyl)-3-(thiophen-2-ylmethyl)-5,6-dihydro-4H-pyrrolo[2,3-c]pyrazole
CID 3531028
1-(2,3-dimethylphenyl)-3-[(4-methoxyphenyl)methyl]-5,6-dihydro-4H-pyrrolo[2,3-c]pyrazole
CID 4007186
3-(3-bromophenyl)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-5,6-dihydro-4H-pyrrolo[3,2-d]pyrazole
CID 3310922
1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-(1-ethylpiperidin-2-yl)-5,6-dihydro-4H-pyrrolo[2,3-c]pyrazole
CID 4035152
3-ethyl-1-(4-ethylphenyl)-5,6-dihydro-4H-pyrrolo[2,3-c]pyrazole
CID 4209928
3-(2,3-dichlorophenyl)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-5,6-dihydro-4H-pyrrolo[3,2-d]pyrazole
CID 3989605
1-(4-methoxyphenyl)-3-pentan-3-yl-5,6-dihydro-4H-pyrrolo[3,2-d]pyrazole
CID 3399006

Frequently Asked Questions

What is the IUPAC name of 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-[2-(4-methoxyphenyl)ethyl]-5,6-dihydro-4H-pyrrolo[2,3-c]pyrazole?
The IUPAC name of 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-[2-(4-methoxyphenyl)ethyl]-5,6-dihydro-4H-pyrrolo[2,3-c]pyrazole (CID 3891645) is 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-[2-(4-methoxyphenyl)ethyl]-5,6-dihydro-4H-pyrrolo[2,3-c]pyrazole.
What is the SMILES notation for 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-[2-(4-methoxyphenyl)ethyl]-5,6-dihydro-4H-pyrrolo[2,3-c]pyrazole?
The canonical SMILES for 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-[2-(4-methoxyphenyl)ethyl]-5,6-dihydro-4H-pyrrolo[2,3-c]pyrazole is COc1ccc(CCc2nn(-c3ccc4c(c3)OCCO4)c3c2CCN3)cc1.
What is the InChIKey of 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-[2-(4-methoxyphenyl)ethyl]-5,6-dihydro-4H-pyrrolo[2,3-c]pyrazole?
The InChIKey is VHFLUPOXWNNWDB-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23N3O3/c1-26-17-6-2-15(3-7-17)4-8-19-18-10-11-23-22(18)25(24-19)16-5-9-20-21(14-16)28-13-12-27-20/h2-3,5-7,9,14,23H,4,8,10-13H2,1H3.
What are the key properties of 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-[2-(4-methoxyphenyl)ethyl]-5,6-dihydro-4H-pyrrolo[2,3-c]pyrazole?
1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-[2-(4-methoxyphenyl)ethyl]-5,6-dihydro-4H-pyrrolo[2,3-c]pyrazole has a molecular weight of 377.44 g/mol, XLogP of 3.41, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-[2-(4-methoxyphenyl)ethyl]-5,6-dihydro-4H-pyrrolo[2,3-c]pyrazole is sourced from PubChem (CID 3891645), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).