3-(1-benzofuran-2-yl)-1-(2,4-dimethylphenyl)-5,6-dihydro-4H-pyrrolo[3,2-d]pyrazole

C21H19N3O — CID 3913215

IUPAC3-(1-benzofuran-2-yl)-1-(2,4-dimethylphenyl)-5,6-dihydro-4H-pyrrolo[3,2-d]pyrazole
SMILESCc1ccc(-n2nc(-c3cc4ccccc4o3)c3c2NCC3)c(C)c1
InChIInChI=1S/C21H19N3O/c1-13-7-8-17(14(2)11-13)24-21-16(9-10-22-21)20(23-24)19-12-15-5-3-4-6-18(15)25-19/h3-8,11-12,22H,9-10H2,1-2H3
InChIKeyPUPDVBXBVVNKLU-UHFFFAOYSA-N
MW329.40 g/mol
LogP4.87
Rot. Bonds2

About 3-(1-benzofuran-2-yl)-1-(2,4-dimethylphenyl)-5,6-dihydro-4H-pyrrolo[3,2-d]pyrazole

3-(1-benzofuran-2-yl)-1-(2,4-dimethylphenyl)-5,6-dihydro-4H-pyrrolo[3,2-d]pyrazole (PubChem CID 3913215) has the molecular formula C21H19N3O and a molecular weight of 329.40 g/mol. Its IUPAC name is 3-(1-benzofuran-2-yl)-1-(2,4-dimethylphenyl)-5,6-dihydro-4H-pyrrolo[3,2-d]pyrazole.

Molecular Properties

Compound Name3-(1-benzofuran-2-yl)-1-(2,4-dimethylphenyl)-5,6-dihydro-4H-pyrrolo[3,2-d]pyrazole
PubChem CID3913215
Molecular FormulaC21H19N3O
Molecular Weight329.40 g/mol
Exact Mass329.15
IUPAC Name3-(1-benzofuran-2-yl)-1-(2,4-dimethylphenyl)-5,6-dihydro-4H-pyrrolo[3,2-d]pyrazole
SMILESCc1ccc(-n2nc(-c3cc4ccccc4o3)c3c2NCC3)c(C)c1
InChIInChI=1S/C21H19N3O/c1-13-7-8-17(14(2)11-13)24-21-16(9-10-22-21)20(23-24)19-12-15-5-3-4-6-18(15)25-19/h3-8,11-12,22H,9-10H2,1-2H3
InChIKeyPUPDVBXBVVNKLU-UHFFFAOYSA-N
XLogP4.87
TPSA42.99 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.40
LogP ≤ 54.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-(2,4-dimethylphenyl)-3-pyridin-2-yl-5,6-dihydro-4H-pyrrolo[3,2-d]pyrazole
CID 4266960
3-(2-bromophenyl)-1-(2,4-dimethylphenyl)-5,6-dihydro-4H-pyrrolo[3,2-d]pyrazole
CID 4296912
3-(2,6-dimethoxyphenyl)-1-(2,4-dimethylphenyl)-5,6-dihydro-4H-pyrrolo[3,2-d]pyrazole
CID 5113902
1-(2,5-dimethylphenyl)-3-naphthalen-2-yl-5,6-dihydro-4H-pyrrolo[3,2-d]pyrazole
CID 3890649
3-(1-benzofuran-2-yl)-1-(5-chloro-2-methoxyphenyl)-5,6,7,8-tetrahydro-4H-pyrazolo[5,4-b]azepine
CID 4035375
1-(2,5-dimethylphenyl)-3-phenyl-5,6-dihydro-4H-pyrrolo[3,2-d]pyrazole
CID 3903411
1-(2,5-dimethylphenyl)-3-naphthalen-1-yl-5,6-dihydro-4H-pyrrolo[3,2-d]pyrazole
CID 3720360
4-[3-(1-benzofuran-2-yl)-5,6,7,8-tetrahydro-4H-pyrazolo[5,4-b]azepin-1-yl]benzonitrile
CID 3581463
3-(2,3-dimethoxyphenyl)-1-(2,4-dimethylphenyl)-5,6-dihydro-4H-pyrrolo[3,2-d]pyrazole
CID 5038017
1-(4-chloro-2-methylphenyl)-3-phenyl-5,6-dihydro-4H-pyrrolo[3,2-d]pyrazole
CID 5193247
3-(2,5-dimethoxyphenyl)-1-(2,4-dimethylphenyl)-5,6-dihydro-4H-pyrrolo[3,2-d]pyrazole
CID 3424235
1-(2,4-dimethylphenyl)-3-(4-fluorophenyl)-5,6,7,8-tetrahydro-4H-pyrazolo[5,4-b]azepine
CID 5126121

Frequently Asked Questions

What is the IUPAC name of 3-(1-benzofuran-2-yl)-1-(2,4-dimethylphenyl)-5,6-dihydro-4H-pyrrolo[3,2-d]pyrazole?
The IUPAC name of 3-(1-benzofuran-2-yl)-1-(2,4-dimethylphenyl)-5,6-dihydro-4H-pyrrolo[3,2-d]pyrazole (CID 3913215) is 3-(1-benzofuran-2-yl)-1-(2,4-dimethylphenyl)-5,6-dihydro-4H-pyrrolo[3,2-d]pyrazole.
What is the SMILES notation for 3-(1-benzofuran-2-yl)-1-(2,4-dimethylphenyl)-5,6-dihydro-4H-pyrrolo[3,2-d]pyrazole?
The canonical SMILES for 3-(1-benzofuran-2-yl)-1-(2,4-dimethylphenyl)-5,6-dihydro-4H-pyrrolo[3,2-d]pyrazole is Cc1ccc(-n2nc(-c3cc4ccccc4o3)c3c2NCC3)c(C)c1.
What is the InChIKey of 3-(1-benzofuran-2-yl)-1-(2,4-dimethylphenyl)-5,6-dihydro-4H-pyrrolo[3,2-d]pyrazole?
The InChIKey is PUPDVBXBVVNKLU-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19N3O/c1-13-7-8-17(14(2)11-13)24-21-16(9-10-22-21)20(23-24)19-12-15-5-3-4-6-18(15)25-19/h3-8,11-12,22H,9-10H2,1-2H3.
What are the key properties of 3-(1-benzofuran-2-yl)-1-(2,4-dimethylphenyl)-5,6-dihydro-4H-pyrrolo[3,2-d]pyrazole?
3-(1-benzofuran-2-yl)-1-(2,4-dimethylphenyl)-5,6-dihydro-4H-pyrrolo[3,2-d]pyrazole has a molecular weight of 329.40 g/mol, XLogP of 4.87, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1-benzofuran-2-yl)-1-(2,4-dimethylphenyl)-5,6-dihydro-4H-pyrrolo[3,2-d]pyrazole is sourced from PubChem (CID 3913215), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).