(4-benzylpiperidin-1-yl)-[2-[(3S)-1,1-dioxothiolan-3-yl]-5,6-dihydro-4H-cyclopenta[c]pyrazol-3-yl]methanone

C23H29N3O3S — CID 27378345

IUPAC(4-benzylpiperidin-1-yl)-[2-[(3S)-1,1-dioxothiolan-3-yl]-5,6-dihydro-4H-cyclopenta[c]pyrazol-3-yl]methanone
SMILESO=C(c1c2c(nn1[C@H]1CCS(=O)(=O)C1)CCC2)N1CCC(Cc2ccccc2)CC1
InChIInChI=1S/C23H29N3O3S/c27-23(25-12-9-18(10-13-25)15-17-5-2-1-3-6-17)22-20-7-4-8-21(20)24-26(22)19-11-14-30(28,29)16-19/h1-3,5-6,18-19H,4,7-16H2/t19-/m0/s1
InChIKeyLYINAPKVGCJVAM-IBGZPJMESA-N
MW427.57 g/mol
LogP2.83
Rot. Bonds4

About (4-benzylpiperidin-1-yl)-[2-[(3S)-1,1-dioxothiolan-3-yl]-5,6-dihydro-4H-cyclopenta[c]pyrazol-3-yl]methanone

(4-benzylpiperidin-1-yl)-[2-[(3S)-1,1-dioxothiolan-3-yl]-5,6-dihydro-4H-cyclopenta[c]pyrazol-3-yl]methanone (PubChem CID 27378345) has the molecular formula C23H29N3O3S and a molecular weight of 427.57 g/mol. Its IUPAC name is (4-benzylpiperidin-1-yl)-[2-[(3S)-1,1-dioxothiolan-3-yl]-5,6-dihydro-4H-cyclopenta[c]pyrazol-3-yl]methanone.

Molecular Properties

Compound Name(4-benzylpiperidin-1-yl)-[2-[(3S)-1,1-dioxothiolan-3-yl]-5,6-dihydro-4H-cyclopenta[c]pyrazol-3-yl]methanone
PubChem CID27378345
Molecular FormulaC23H29N3O3S
Molecular Weight427.57 g/mol
Exact Mass427.19
IUPAC Name(4-benzylpiperidin-1-yl)-[2-[(3S)-1,1-dioxothiolan-3-yl]-5,6-dihydro-4H-cyclopenta[c]pyrazol-3-yl]methanone
SMILESO=C(c1c2c(nn1[C@H]1CCS(=O)(=O)C1)CCC2)N1CCC(Cc2ccccc2)CC1
InChIInChI=1S/C23H29N3O3S/c27-23(25-12-9-18(10-13-25)15-17-5-2-1-3-6-17)22-20-7-4-8-21(20)24-26(22)19-11-14-30(28,29)16-19/h1-3,5-6,18-19H,4,7-16H2/t19-/m0/s1
InChIKeyLYINAPKVGCJVAM-IBGZPJMESA-N
XLogP2.83
TPSA72.27 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.57
LogP ≤ 52.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

2,3-dihydroindol-1-yl-[2-(1,1-dioxothiolan-3-yl)-5,6-dihydro-4H-cyclopenta[c]pyrazol-3-yl]methanone
CID 121067525
(4-benzylpiperidin-1-yl)-[5-(3,4-dimethylphenyl)-1-[(3R)-1,1-dioxothiolan-3-yl]pyrazol-3-yl]methanone
CID 51662645
2-(1,1-dioxothiolan-3-yl)-N-(2-ethoxyphenyl)-5,6-dihydro-4H-cyclopenta[c]pyrazole-3-carboxamide
CID 121067490
N-(3-chloro-2-methylphenyl)-2-(1,1-dioxothiolan-3-yl)-5,6-dihydro-4H-cyclopenta[c]pyrazole-3-carboxamide
CID 121067473
N-(3-chlorophenyl)-2-(1,1-dioxothiolan-3-yl)-5,6-dihydro-4H-cyclopenta[c]pyrazole-3-carboxamide
CID 121067480
(4-benzylpiperidin-1-yl)-phenylmethanone
CID 796596
N-(3-cyanophenyl)-2-(1,1-dioxothiolan-3-yl)-5,6-dihydro-4H-cyclopenta[c]pyrazole-3-carboxamide
CID 121067498
2-[(3R)-1,1-dioxothiolan-3-yl]-N-(4-sulfamoylphenyl)-5,6-dihydro-4H-cyclopenta[c]pyrazole-3-carboxamide
CID 27378322
N-(5-chloro-2-methylphenyl)-2-(1,1-dioxothiolan-3-yl)-5,6-dihydro-4H-cyclopenta[c]pyrazole-3-carboxamide
CID 121067475
2-(4-benzylpiperidin-1-yl)-N-(1,1-dioxothiolan-3-yl)-N-ethyl-2-oxoacetamide
CID 108507032
2-(1,1-dioxothiolan-3-yl)-6-[4-(2-phenylethyl)piperidine-1-carbonyl]-4,5-dihydropyridazin-3-one
CID 55478862
N-(3-chloro-4-methoxyphenyl)-2-[(3R)-1,1-dioxothiolan-3-yl]-5,6-dihydro-4H-cyclopenta[c]pyrazole-3-carboxamide
CID 27378314

Frequently Asked Questions

What is the IUPAC name of (4-benzylpiperidin-1-yl)-[2-[(3S)-1,1-dioxothiolan-3-yl]-5,6-dihydro-4H-cyclopenta[c]pyrazol-3-yl]methanone?
The IUPAC name of (4-benzylpiperidin-1-yl)-[2-[(3S)-1,1-dioxothiolan-3-yl]-5,6-dihydro-4H-cyclopenta[c]pyrazol-3-yl]methanone (CID 27378345) is (4-benzylpiperidin-1-yl)-[2-[(3S)-1,1-dioxothiolan-3-yl]-5,6-dihydro-4H-cyclopenta[c]pyrazol-3-yl]methanone.
What is the SMILES notation for (4-benzylpiperidin-1-yl)-[2-[(3S)-1,1-dioxothiolan-3-yl]-5,6-dihydro-4H-cyclopenta[c]pyrazol-3-yl]methanone?
The canonical SMILES for (4-benzylpiperidin-1-yl)-[2-[(3S)-1,1-dioxothiolan-3-yl]-5,6-dihydro-4H-cyclopenta[c]pyrazol-3-yl]methanone is O=C(c1c2c(nn1[C@H]1CCS(=O)(=O)C1)CCC2)N1CCC(Cc2ccccc2)CC1.
What is the InChIKey of (4-benzylpiperidin-1-yl)-[2-[(3S)-1,1-dioxothiolan-3-yl]-5,6-dihydro-4H-cyclopenta[c]pyrazol-3-yl]methanone?
The InChIKey is LYINAPKVGCJVAM-IBGZPJMESA-N. The full InChI is InChI=1S/C23H29N3O3S/c27-23(25-12-9-18(10-13-25)15-17-5-2-1-3-6-17)22-20-7-4-8-21(20)24-26(22)19-11-14-30(28,29)16-19/h1-3,5-6,18-19H,4,7-16H2/t19-/m0/s1.
What are the key properties of (4-benzylpiperidin-1-yl)-[2-[(3S)-1,1-dioxothiolan-3-yl]-5,6-dihydro-4H-cyclopenta[c]pyrazol-3-yl]methanone?
(4-benzylpiperidin-1-yl)-[2-[(3S)-1,1-dioxothiolan-3-yl]-5,6-dihydro-4H-cyclopenta[c]pyrazol-3-yl]methanone has a molecular weight of 427.57 g/mol, XLogP of 2.83, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4-benzylpiperidin-1-yl)-[2-[(3S)-1,1-dioxothiolan-3-yl]-5,6-dihydro-4H-cyclopenta[c]pyrazol-3-yl]methanone is sourced from PubChem (CID 27378345), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).