2-[3-(3,4,5-trimethoxyphenyl)-5,6-dihydro-4H-pyrrolo[3,2-d]pyrazol-1-yl]benzonitrile

C21H20N4O3 — CID 4032875

IUPAC2-[3-(3,4,5-trimethoxyphenyl)-5,6-dihydro-4H-pyrrolo[3,2-d]pyrazol-1-yl]benzonitrile
SMILESCOc1cc(-c2nn(-c3ccccc3C#N)c3c2CCN3)cc(OC)c1OC
InChIInChI=1S/C21H20N4O3/c1-26-17-10-14(11-18(27-2)20(17)28-3)19-15-8-9-23-21(15)25(24-19)16-7-5-4-6-13(16)12-22/h4-7,10-11,23H,8-9H2,1-3H3
InChIKeyCINXMLOYXMPBIU-UHFFFAOYSA-N
MW376.42 g/mol
LogP3.40
Rot. Bonds5

About 2-[3-(3,4,5-trimethoxyphenyl)-5,6-dihydro-4H-pyrrolo[3,2-d]pyrazol-1-yl]benzonitrile

2-[3-(3,4,5-trimethoxyphenyl)-5,6-dihydro-4H-pyrrolo[3,2-d]pyrazol-1-yl]benzonitrile (PubChem CID 4032875) has the molecular formula C21H20N4O3 and a molecular weight of 376.42 g/mol. Its IUPAC name is 2-[3-(3,4,5-trimethoxyphenyl)-5,6-dihydro-4H-pyrrolo[3,2-d]pyrazol-1-yl]benzonitrile.

Molecular Properties

Compound Name2-[3-(3,4,5-trimethoxyphenyl)-5,6-dihydro-4H-pyrrolo[3,2-d]pyrazol-1-yl]benzonitrile
PubChem CID4032875
Molecular FormulaC21H20N4O3
Molecular Weight376.42 g/mol
Exact Mass376.15
IUPAC Name2-[3-(3,4,5-trimethoxyphenyl)-5,6-dihydro-4H-pyrrolo[3,2-d]pyrazol-1-yl]benzonitrile
SMILESCOc1cc(-c2nn(-c3ccccc3C#N)c3c2CCN3)cc(OC)c1OC
InChIInChI=1S/C21H20N4O3/c1-26-17-10-14(11-18(27-2)20(17)28-3)19-15-8-9-23-21(15)25(24-19)16-7-5-4-6-13(16)12-22/h4-7,10-11,23H,8-9H2,1-3H3
InChIKeyCINXMLOYXMPBIU-UHFFFAOYSA-N
XLogP3.40
TPSA81.33 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.42
LogP ≤ 53.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 2-[3-(3,4,5-trimethoxyphenyl)-5,6-dihydro-4H-pyrrolo[3,2-d]pyrazol-1-yl]benzonitrile with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-[3-(3-methylphenyl)-5,6-dihydro-4H-pyrrolo[3,2-d]pyrazol-1-yl]benzonitrile
CID 3939445
1-(2-bromophenyl)-3-(3,4,5-trimethoxyphenyl)-5,6,7,8-tetrahydro-4H-pyrazolo[5,4-b]azepine
CID 3981334
1-(2-ethylphenyl)-3-(3,4,5-trimethoxyphenyl)-5,6,7,8-tetrahydro-4H-pyrazolo[5,4-b]azepine
CID 4312974
2-[3-(4-methoxyphenyl)-5,6,7,8-tetrahydro-4H-pyrazolo[5,4-b]azepin-1-yl]benzonitrile
CID 3467835
3-(3,4-dimethoxyphenyl)-1-(2-methylphenyl)-5,6-dihydro-4H-pyrrolo[3,2-d]pyrazole
CID 3589046
2-[3-(2,5-dimethoxyphenyl)-5,6,7,8-tetrahydro-4H-pyrazolo[5,4-b]azepin-1-yl]benzonitrile
CID 3361232
2-[3-[(2-methoxyphenyl)methyl]-5,6-dihydro-4H-pyrrolo[2,3-c]pyrazol-1-yl]benzonitrile
CID 3971025
3-(3,4-dimethoxyphenyl)-1-(2,3-dimethylphenyl)-5,6-dihydro-4H-pyrrolo[3,2-d]pyrazole
CID 4557177
1-(4-methylphenyl)-3-(3,4,5-trimethoxyphenyl)-5,6,7,8-tetrahydro-4H-pyrazolo[5,4-b]azepine
CID 3511967
3-(2,4-difluorophenyl)-1-(2-methoxyphenyl)-5,6-dihydro-4H-pyrrolo[3,2-d]pyrazole
CID 4235305
1-(4-iodophenyl)-3-(3,4,5-trimethoxyphenyl)-5,6,7,8-tetrahydro-4H-pyrazolo[5,4-b]azepine
CID 4532137
3-(3,4,5-trimethoxyphenyl)-5,6-dihydro-4H-pyrrolo[3,2-d]pyrazole-1-carboxamide
CID 3956584

Frequently Asked Questions

What is the IUPAC name of 2-[3-(3,4,5-trimethoxyphenyl)-5,6-dihydro-4H-pyrrolo[3,2-d]pyrazol-1-yl]benzonitrile?
The IUPAC name of 2-[3-(3,4,5-trimethoxyphenyl)-5,6-dihydro-4H-pyrrolo[3,2-d]pyrazol-1-yl]benzonitrile (CID 4032875) is 2-[3-(3,4,5-trimethoxyphenyl)-5,6-dihydro-4H-pyrrolo[3,2-d]pyrazol-1-yl]benzonitrile.
What is the SMILES notation for 2-[3-(3,4,5-trimethoxyphenyl)-5,6-dihydro-4H-pyrrolo[3,2-d]pyrazol-1-yl]benzonitrile?
The canonical SMILES for 2-[3-(3,4,5-trimethoxyphenyl)-5,6-dihydro-4H-pyrrolo[3,2-d]pyrazol-1-yl]benzonitrile is COc1cc(-c2nn(-c3ccccc3C#N)c3c2CCN3)cc(OC)c1OC.
What is the InChIKey of 2-[3-(3,4,5-trimethoxyphenyl)-5,6-dihydro-4H-pyrrolo[3,2-d]pyrazol-1-yl]benzonitrile?
The InChIKey is CINXMLOYXMPBIU-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20N4O3/c1-26-17-10-14(11-18(27-2)20(17)28-3)19-15-8-9-23-21(15)25(24-19)16-7-5-4-6-13(16)12-22/h4-7,10-11,23H,8-9H2,1-3H3.
What are the key properties of 2-[3-(3,4,5-trimethoxyphenyl)-5,6-dihydro-4H-pyrrolo[3,2-d]pyrazol-1-yl]benzonitrile?
2-[3-(3,4,5-trimethoxyphenyl)-5,6-dihydro-4H-pyrrolo[3,2-d]pyrazol-1-yl]benzonitrile has a molecular weight of 376.42 g/mol, XLogP of 3.40, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(3,4,5-trimethoxyphenyl)-5,6-dihydro-4H-pyrrolo[3,2-d]pyrazol-1-yl]benzonitrile is sourced from PubChem (CID 4032875), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).