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

C18H23N5S — CID 3492137

IUPAC3-(1-benzylpiperidin-3-yl)-5,6-dihydro-4H-pyrrolo[2,3-c]pyrazole-1-carbothioamide
SMILESNC(=S)n1nc(C2CCCN(Cc3ccccc3)C2)c2c1NCC2
InChIInChI=1S/C18H23N5S/c19-18(24)23-17-15(8-9-20-17)16(21-23)14-7-4-10-22(12-14)11-13-5-2-1-3-6-13/h1-3,5-6,14,20H,4,7-12H2,(H2,19,24)
InChIKeyGKWIHLJYGGDIGF-UHFFFAOYSA-N
MW341.48 g/mol
LogP2.32
Rot. Bonds3

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

3-(1-benzylpiperidin-3-yl)-5,6-dihydro-4H-pyrrolo[2,3-c]pyrazole-1-carbothioamide (PubChem CID 3492137) has the molecular formula C18H23N5S and a molecular weight of 341.48 g/mol. Its IUPAC name is 3-(1-benzylpiperidin-3-yl)-5,6-dihydro-4H-pyrrolo[2,3-c]pyrazole-1-carbothioamide.

Molecular Properties

Compound Name3-(1-benzylpiperidin-3-yl)-5,6-dihydro-4H-pyrrolo[2,3-c]pyrazole-1-carbothioamide
PubChem CID3492137
Molecular FormulaC18H23N5S
Molecular Weight341.48 g/mol
Exact Mass341.17
IUPAC Name3-(1-benzylpiperidin-3-yl)-5,6-dihydro-4H-pyrrolo[2,3-c]pyrazole-1-carbothioamide
SMILESNC(=S)n1nc(C2CCCN(Cc3ccccc3)C2)c2c1NCC2
InChIInChI=1S/C18H23N5S/c19-18(24)23-17-15(8-9-20-17)16(21-23)14-7-4-10-22(12-14)11-13-5-2-1-3-6-13/h1-3,5-6,14,20H,4,7-12H2,(H2,19,24)
InChIKeyGKWIHLJYGGDIGF-UHFFFAOYSA-N
XLogP2.32
TPSA59.11 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.48
LogP ≤ 52.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

3-(1-benzylpiperidin-3-yl)-5,6-dihydro-4H-pyrrolo[2,3-c]pyrazole-1-carboxamide
CID 4286651
3-(1-benzylpiperidin-3-yl)-5,6,7,8-tetrahydro-4H-pyrazolo[3,4-b]azepine-1-carboxamide
CID 4218042
3-(1-benzylpiperidin-3-yl)-1-(4-chloro-2-methylphenyl)-5,6-dihydro-4H-pyrrolo[2,3-c]pyrazole
CID 3949564
3-(1-benzylpiperidin-3-yl)-1-(3-chlorophenyl)-5,6,7,8-tetrahydro-4H-pyrazolo[3,4-b]azepine
CID 5163158
3-(1-benzylpiperidin-3-yl)-1-(2-methyl-5-nitrophenyl)-5,6-dihydro-4H-pyrrolo[2,3-c]pyrazole
CID 3574771
1-(2-chlorophenyl)-3-(1-ethylpiperidin-3-yl)-5,6-dihydro-4H-pyrrolo[2,3-c]pyrazole
CID 3658037
3-(1-benzylpiperidin-4-yl)-1-(3-chloro-2-methylphenyl)-5,6-dihydro-4H-pyrrolo[2,3-c]pyrazole
CID 4268494
3-(1-benzylpiperidin-2-yl)-1-ethyl-5,6-dihydro-4H-pyrrolo[2,3-c]pyrazole
CID 3613335
(1-benzylpiperidin-3-yl)-pyridin-4-ylmethanone
CID 142430235
3-(1-benzylpiperidin-4-yl)-1-(3-bromophenyl)-5,6-dihydro-4H-pyrrolo[2,3-c]pyrazole
CID 3915469
3-[3-[(3S)-1-benzylpiperidin-3-yl]pyrazin-2-yl]benzamide
CID 95818592
2-[(3R)-1-benzylpiperidin-3-yl]-3-(2-fluorophenyl)pyrazine
CID 95818585

Frequently Asked Questions

What is the IUPAC name of 3-(1-benzylpiperidin-3-yl)-5,6-dihydro-4H-pyrrolo[2,3-c]pyrazole-1-carbothioamide?
The IUPAC name of 3-(1-benzylpiperidin-3-yl)-5,6-dihydro-4H-pyrrolo[2,3-c]pyrazole-1-carbothioamide (CID 3492137) is 3-(1-benzylpiperidin-3-yl)-5,6-dihydro-4H-pyrrolo[2,3-c]pyrazole-1-carbothioamide.
What is the SMILES notation for 3-(1-benzylpiperidin-3-yl)-5,6-dihydro-4H-pyrrolo[2,3-c]pyrazole-1-carbothioamide?
The canonical SMILES for 3-(1-benzylpiperidin-3-yl)-5,6-dihydro-4H-pyrrolo[2,3-c]pyrazole-1-carbothioamide is NC(=S)n1nc(C2CCCN(Cc3ccccc3)C2)c2c1NCC2.
What is the InChIKey of 3-(1-benzylpiperidin-3-yl)-5,6-dihydro-4H-pyrrolo[2,3-c]pyrazole-1-carbothioamide?
The InChIKey is GKWIHLJYGGDIGF-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23N5S/c19-18(24)23-17-15(8-9-20-17)16(21-23)14-7-4-10-22(12-14)11-13-5-2-1-3-6-13/h1-3,5-6,14,20H,4,7-12H2,(H2,19,24).
What are the key properties of 3-(1-benzylpiperidin-3-yl)-5,6-dihydro-4H-pyrrolo[2,3-c]pyrazole-1-carbothioamide?
3-(1-benzylpiperidin-3-yl)-5,6-dihydro-4H-pyrrolo[2,3-c]pyrazole-1-carbothioamide has a molecular weight of 341.48 g/mol, XLogP of 2.32, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1-benzylpiperidin-3-yl)-5,6-dihydro-4H-pyrrolo[2,3-c]pyrazole-1-carbothioamide is sourced from PubChem (CID 3492137), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).