3-(1-benzylpiperidin-4-yl)-1-(3-chloro-2-methylphenyl)-5,6-dihydro-4H-pyrrolo[2,3-c]pyrazole

C24H27ClN4 — CID 4268494

IUPAC3-(1-benzylpiperidin-4-yl)-1-(3-chloro-2-methylphenyl)-5,6-dihydro-4H-pyrrolo[2,3-c]pyrazole
SMILESCc1c(Cl)cccc1-n1nc(C2CCN(Cc3ccccc3)CC2)c2c1NCC2
InChIInChI=1S/C24H27ClN4/c1-17-21(25)8-5-9-22(17)29-24-20(10-13-26-24)23(27-29)19-11-14-28(15-12-19)16-18-6-3-2-4-7-18/h2-9,19,26H,10-16H2,1H3
InChIKeyVJYNOPJEJUHEAA-UHFFFAOYSA-N
MW406.96 g/mol
LogP5.18
Rot. Bonds4

About 3-(1-benzylpiperidin-4-yl)-1-(3-chloro-2-methylphenyl)-5,6-dihydro-4H-pyrrolo[2,3-c]pyrazole

3-(1-benzylpiperidin-4-yl)-1-(3-chloro-2-methylphenyl)-5,6-dihydro-4H-pyrrolo[2,3-c]pyrazole (PubChem CID 4268494) has the molecular formula C24H27ClN4 and a molecular weight of 406.96 g/mol. Its IUPAC name is 3-(1-benzylpiperidin-4-yl)-1-(3-chloro-2-methylphenyl)-5,6-dihydro-4H-pyrrolo[2,3-c]pyrazole.

Molecular Properties

Compound Name3-(1-benzylpiperidin-4-yl)-1-(3-chloro-2-methylphenyl)-5,6-dihydro-4H-pyrrolo[2,3-c]pyrazole
PubChem CID4268494
Molecular FormulaC24H27ClN4
Molecular Weight406.96 g/mol
Exact Mass406.19
IUPAC Name3-(1-benzylpiperidin-4-yl)-1-(3-chloro-2-methylphenyl)-5,6-dihydro-4H-pyrrolo[2,3-c]pyrazole
SMILESCc1c(Cl)cccc1-n1nc(C2CCN(Cc3ccccc3)CC2)c2c1NCC2
InChIInChI=1S/C24H27ClN4/c1-17-21(25)8-5-9-22(17)29-24-20(10-13-26-24)23(27-29)19-11-14-28(15-12-19)16-18-6-3-2-4-7-18/h2-9,19,26H,10-16H2,1H3
InChIKeyVJYNOPJEJUHEAA-UHFFFAOYSA-N
XLogP5.18
TPSA33.09 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500406.96
LogP ≤ 55.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

3-(1-benzylpiperidin-4-yl)-1-(3-chloro-4-methylphenyl)-5,6-dihydro-4H-pyrrolo[2,3-c]pyrazole
CID 3907025
3-(1-benzylpiperidin-4-yl)-1-(4-ethylphenyl)-5,6-dihydro-4H-pyrrolo[2,3-c]pyrazole
CID 5029409
1-(3-chloro-2-methylphenyl)-3-(1-methylpiperidin-4-yl)-5,6,7,8-tetrahydro-4H-pyrazolo[3,4-b]azepine
CID 4241521
3-(1-benzylpiperidin-4-yl)-1-(3-bromophenyl)-5,6-dihydro-4H-pyrrolo[2,3-c]pyrazole
CID 3915469
3-(1-benzylpiperidin-3-yl)-1-(4-chloro-2-methylphenyl)-5,6-dihydro-4H-pyrrolo[2,3-c]pyrazole
CID 3949564
3-(1-benzylpiperidin-4-yl)-1-(3,5-dichlorophenyl)-5,6,7,8-tetrahydro-4H-pyrazolo[3,4-b]azepine
CID 4538093
3-(1-ethylpiperidin-4-yl)-1-(2-fluorophenyl)-5,6-dihydro-4H-pyrrolo[2,3-c]pyrazole
CID 4998015
1-(2-chlorophenyl)-3-(1-ethylpiperidin-3-yl)-5,6-dihydro-4H-pyrrolo[2,3-c]pyrazole
CID 3658037
1-(2-methylphenyl)-3-(1-methylpiperidin-4-yl)-5,6-dihydro-4H-pyrrolo[2,3-c]pyrazole
CID 3985369
3-butyl-1-(3-chloro-2-methylphenyl)-5,6-dihydro-4H-pyrrolo[2,3-c]pyrazole
CID 4038533
1-(2-fluorophenyl)-3-(1-methylpiperidin-4-yl)-5,6-dihydro-4H-pyrrolo[2,3-c]pyrazole
CID 4998014
1-(4-chlorophenyl)-3-(1-ethylpiperidin-4-yl)-5,6-dihydro-4H-pyrrolo[2,3-c]pyrazole
CID 4018339

Frequently Asked Questions

What is the IUPAC name of 3-(1-benzylpiperidin-4-yl)-1-(3-chloro-2-methylphenyl)-5,6-dihydro-4H-pyrrolo[2,3-c]pyrazole?
The IUPAC name of 3-(1-benzylpiperidin-4-yl)-1-(3-chloro-2-methylphenyl)-5,6-dihydro-4H-pyrrolo[2,3-c]pyrazole (CID 4268494) is 3-(1-benzylpiperidin-4-yl)-1-(3-chloro-2-methylphenyl)-5,6-dihydro-4H-pyrrolo[2,3-c]pyrazole.
What is the SMILES notation for 3-(1-benzylpiperidin-4-yl)-1-(3-chloro-2-methylphenyl)-5,6-dihydro-4H-pyrrolo[2,3-c]pyrazole?
The canonical SMILES for 3-(1-benzylpiperidin-4-yl)-1-(3-chloro-2-methylphenyl)-5,6-dihydro-4H-pyrrolo[2,3-c]pyrazole is Cc1c(Cl)cccc1-n1nc(C2CCN(Cc3ccccc3)CC2)c2c1NCC2.
What is the InChIKey of 3-(1-benzylpiperidin-4-yl)-1-(3-chloro-2-methylphenyl)-5,6-dihydro-4H-pyrrolo[2,3-c]pyrazole?
The InChIKey is VJYNOPJEJUHEAA-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27ClN4/c1-17-21(25)8-5-9-22(17)29-24-20(10-13-26-24)23(27-29)19-11-14-28(15-12-19)16-18-6-3-2-4-7-18/h2-9,19,26H,10-16H2,1H3.
What are the key properties of 3-(1-benzylpiperidin-4-yl)-1-(3-chloro-2-methylphenyl)-5,6-dihydro-4H-pyrrolo[2,3-c]pyrazole?
3-(1-benzylpiperidin-4-yl)-1-(3-chloro-2-methylphenyl)-5,6-dihydro-4H-pyrrolo[2,3-c]pyrazole has a molecular weight of 406.96 g/mol, XLogP of 5.18, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1-benzylpiperidin-4-yl)-1-(3-chloro-2-methylphenyl)-5,6-dihydro-4H-pyrrolo[2,3-c]pyrazole is sourced from PubChem (CID 4268494), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).