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

C24H27ClN4 — CID 3907025

IUPAC3-(1-benzylpiperidin-4-yl)-1-(3-chloro-4-methylphenyl)-5,6-dihydro-4H-pyrrolo[2,3-c]pyrazole
SMILESCc1ccc(-n2nc(C3CCN(Cc4ccccc4)CC3)c3c2NCC3)cc1Cl
InChIInChI=1S/C24H27ClN4/c1-17-7-8-20(15-22(17)25)29-24-21(9-12-26-24)23(27-29)19-10-13-28(14-11-19)16-18-5-3-2-4-6-18/h2-8,15,19,26H,9-14,16H2,1H3
InChIKeyNOJVXEWEMDRQKD-UHFFFAOYSA-N
MW406.96 g/mol
LogP5.18
Rot. Bonds4

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

3-(1-benzylpiperidin-4-yl)-1-(3-chloro-4-methylphenyl)-5,6-dihydro-4H-pyrrolo[2,3-c]pyrazole (PubChem CID 3907025) 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-4-methylphenyl)-5,6-dihydro-4H-pyrrolo[2,3-c]pyrazole.

Molecular Properties

Compound Name3-(1-benzylpiperidin-4-yl)-1-(3-chloro-4-methylphenyl)-5,6-dihydro-4H-pyrrolo[2,3-c]pyrazole
PubChem CID3907025
Molecular FormulaC24H27ClN4
Molecular Weight406.96 g/mol
Exact Mass406.19
IUPAC Name3-(1-benzylpiperidin-4-yl)-1-(3-chloro-4-methylphenyl)-5,6-dihydro-4H-pyrrolo[2,3-c]pyrazole
SMILESCc1ccc(-n2nc(C3CCN(Cc4ccccc4)CC3)c3c2NCC3)cc1Cl
InChIInChI=1S/C24H27ClN4/c1-17-7-8-20(15-22(17)25)29-24-21(9-12-26-24)23(27-29)19-10-13-28(14-11-19)16-18-5-3-2-4-6-18/h2-8,15,19,26H,9-14,16H2,1H3
InChIKeyNOJVXEWEMDRQKD-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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Frequently Asked Questions

What is the IUPAC name of 3-(1-benzylpiperidin-4-yl)-1-(3-chloro-4-methylphenyl)-5,6-dihydro-4H-pyrrolo[2,3-c]pyrazole?
The IUPAC name of 3-(1-benzylpiperidin-4-yl)-1-(3-chloro-4-methylphenyl)-5,6-dihydro-4H-pyrrolo[2,3-c]pyrazole (CID 3907025) is 3-(1-benzylpiperidin-4-yl)-1-(3-chloro-4-methylphenyl)-5,6-dihydro-4H-pyrrolo[2,3-c]pyrazole.
What is the SMILES notation for 3-(1-benzylpiperidin-4-yl)-1-(3-chloro-4-methylphenyl)-5,6-dihydro-4H-pyrrolo[2,3-c]pyrazole?
The canonical SMILES for 3-(1-benzylpiperidin-4-yl)-1-(3-chloro-4-methylphenyl)-5,6-dihydro-4H-pyrrolo[2,3-c]pyrazole is Cc1ccc(-n2nc(C3CCN(Cc4ccccc4)CC3)c3c2NCC3)cc1Cl.
What is the InChIKey of 3-(1-benzylpiperidin-4-yl)-1-(3-chloro-4-methylphenyl)-5,6-dihydro-4H-pyrrolo[2,3-c]pyrazole?
The InChIKey is NOJVXEWEMDRQKD-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27ClN4/c1-17-7-8-20(15-22(17)25)29-24-21(9-12-26-24)23(27-29)19-10-13-28(14-11-19)16-18-5-3-2-4-6-18/h2-8,15,19,26H,9-14,16H2,1H3.
What are the key properties of 3-(1-benzylpiperidin-4-yl)-1-(3-chloro-4-methylphenyl)-5,6-dihydro-4H-pyrrolo[2,3-c]pyrazole?
3-(1-benzylpiperidin-4-yl)-1-(3-chloro-4-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-4-methylphenyl)-5,6-dihydro-4H-pyrrolo[2,3-c]pyrazole is sourced from PubChem (CID 3907025), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).