3-benzhydryl-1-(5-chloro-2-methoxyphenyl)-5,6-dihydro-4H-pyrrolo[3,2-d]pyrazole

C25H22ClN3O — CID 4520851

IUPAC3-benzhydryl-1-(5-chloro-2-methoxyphenyl)-5,6-dihydro-4H-pyrrolo[3,2-d]pyrazole
SMILESCOc1ccc(Cl)cc1-n1nc(C(c2ccccc2)c2ccccc2)c2c1NCC2
InChIInChI=1S/C25H22ClN3O/c1-30-22-13-12-19(26)16-21(22)29-25-20(14-15-27-25)24(28-29)23(17-8-4-2-5-9-17)18-10-6-3-7-11-18/h2-13,16,23,27H,14-15H2,1H3
InChIKeyZGTOWKWWPRUJPU-UHFFFAOYSA-N
MW415.92 g/mol
LogP5.68
Rot. Bonds5

About 3-benzhydryl-1-(5-chloro-2-methoxyphenyl)-5,6-dihydro-4H-pyrrolo[3,2-d]pyrazole

3-benzhydryl-1-(5-chloro-2-methoxyphenyl)-5,6-dihydro-4H-pyrrolo[3,2-d]pyrazole (PubChem CID 4520851) has the molecular formula C25H22ClN3O and a molecular weight of 415.92 g/mol. Its IUPAC name is 3-benzhydryl-1-(5-chloro-2-methoxyphenyl)-5,6-dihydro-4H-pyrrolo[3,2-d]pyrazole.

Molecular Properties

Compound Name3-benzhydryl-1-(5-chloro-2-methoxyphenyl)-5,6-dihydro-4H-pyrrolo[3,2-d]pyrazole
PubChem CID4520851
Molecular FormulaC25H22ClN3O
Molecular Weight415.92 g/mol
Exact Mass415.15
IUPAC Name3-benzhydryl-1-(5-chloro-2-methoxyphenyl)-5,6-dihydro-4H-pyrrolo[3,2-d]pyrazole
SMILESCOc1ccc(Cl)cc1-n1nc(C(c2ccccc2)c2ccccc2)c2c1NCC2
InChIInChI=1S/C25H22ClN3O/c1-30-22-13-12-19(26)16-21(22)29-25-20(14-15-27-25)24(28-29)23(17-8-4-2-5-9-17)18-10-6-3-7-11-18/h2-13,16,23,27H,14-15H2,1H3
InChIKeyZGTOWKWWPRUJPU-UHFFFAOYSA-N
XLogP5.68
TPSA39.08 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500415.92
LogP ≤ 55.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 3-benzhydryl-1-(5-chloro-2-methoxyphenyl)-5,6-dihydro-4H-pyrrolo[3,2-d]pyrazole 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

3-benzhydryl-1-(3,5-dichlorophenyl)-5,6-dihydro-4H-pyrrolo[3,2-d]pyrazole
CID 4537663
1-(5-chloro-2-methoxyphenyl)-3-ethyl-5,6-dihydro-4H-pyrrolo[2,3-c]pyrazole
CID 4039480
3-benzhydryl-1-(2,3-dichlorophenyl)-5,6-dihydro-4H-pyrrolo[3,2-d]pyrazole
CID 3322892
1-(5-chloro-2-methoxyphenyl)-3-[(2,4-dichlorophenyl)methyl]-5,6-dihydro-4H-pyrrolo[2,3-c]pyrazole
CID 3636470
3-(5-bromo-2-methoxyphenyl)-1-(5-chloro-2-methoxyphenyl)-5,6-dihydro-4H-pyrrolo[3,2-d]pyrazole
CID 3576181
1-(5-chloro-2-methoxyphenyl)-3-(2-methylsulfanylphenyl)-5,6,7,8-tetrahydro-4H-pyrazolo[5,4-b]azepine
CID 3339769
1-(5-chloro-2-methoxyphenyl)-3-(2,6-dichlorophenyl)-5,6,7,8-tetrahydro-4H-pyrazolo[5,4-b]azepine
CID 3509696
1-(2,4-dichlorophenyl)-3-(2-methoxyphenyl)-5,6-dihydro-4H-pyrrolo[3,2-d]pyrazole
CID 3979622
1-(2,4-dichlorophenyl)-3-propan-2-yl-5,6-dihydro-4H-pyrrolo[3,2-d]pyrazole
CID 3989603
1-(5-chloro-2-methoxyphenyl)-3-pyridin-4-yl-5,6,7,8-tetrahydro-4H-pyrazolo[5,4-b]azepine
CID 5123864
3-(1-benzofuran-2-yl)-1-(5-chloro-2-methoxyphenyl)-5,6,7,8-tetrahydro-4H-pyrazolo[5,4-b]azepine
CID 4035375
1-(5-chloro-2-methoxyphenyl)-3-(3,4-dichlorophenyl)-5,6,7,8-tetrahydro-4H-pyrazolo[5,4-b]azepine
CID 3509205

Frequently Asked Questions

What is the IUPAC name of 3-benzhydryl-1-(5-chloro-2-methoxyphenyl)-5,6-dihydro-4H-pyrrolo[3,2-d]pyrazole?
The IUPAC name of 3-benzhydryl-1-(5-chloro-2-methoxyphenyl)-5,6-dihydro-4H-pyrrolo[3,2-d]pyrazole (CID 4520851) is 3-benzhydryl-1-(5-chloro-2-methoxyphenyl)-5,6-dihydro-4H-pyrrolo[3,2-d]pyrazole.
What is the SMILES notation for 3-benzhydryl-1-(5-chloro-2-methoxyphenyl)-5,6-dihydro-4H-pyrrolo[3,2-d]pyrazole?
The canonical SMILES for 3-benzhydryl-1-(5-chloro-2-methoxyphenyl)-5,6-dihydro-4H-pyrrolo[3,2-d]pyrazole is COc1ccc(Cl)cc1-n1nc(C(c2ccccc2)c2ccccc2)c2c1NCC2.
What is the InChIKey of 3-benzhydryl-1-(5-chloro-2-methoxyphenyl)-5,6-dihydro-4H-pyrrolo[3,2-d]pyrazole?
The InChIKey is ZGTOWKWWPRUJPU-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H22ClN3O/c1-30-22-13-12-19(26)16-21(22)29-25-20(14-15-27-25)24(28-29)23(17-8-4-2-5-9-17)18-10-6-3-7-11-18/h2-13,16,23,27H,14-15H2,1H3.
What are the key properties of 3-benzhydryl-1-(5-chloro-2-methoxyphenyl)-5,6-dihydro-4H-pyrrolo[3,2-d]pyrazole?
3-benzhydryl-1-(5-chloro-2-methoxyphenyl)-5,6-dihydro-4H-pyrrolo[3,2-d]pyrazole has a molecular weight of 415.92 g/mol, XLogP of 5.68, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-benzhydryl-1-(5-chloro-2-methoxyphenyl)-5,6-dihydro-4H-pyrrolo[3,2-d]pyrazole is sourced from PubChem (CID 4520851), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).