(4-benzylpiperidin-1-yl)-[5-(3,4-dimethylphenyl)-1-[(3R)-1,1-dioxothiolan-3-yl]pyrazol-3-yl]methanone

C28H33N3O3S — CID 51662645

IUPAC(4-benzylpiperidin-1-yl)-[5-(3,4-dimethylphenyl)-1-[(3R)-1,1-dioxothiolan-3-yl]pyrazol-3-yl]methanone
SMILESCc1ccc(-c2cc(C(=O)N3CCC(Cc4ccccc4)CC3)nn2[C@@H]2CCS(=O)(=O)C2)cc1C
InChIInChI=1S/C28H33N3O3S/c1-20-8-9-24(16-21(20)2)27-18-26(29-31(27)25-12-15-35(33,34)19-25)28(32)30-13-10-23(11-14-30)17-22-6-4-3-5-7-22/h3-9,16,18,23,25H,10-15,17,19H2,1-2H3/t25-/m1/s1
InChIKeyDNNJKTVGGPHSON-RUZDIDTESA-N
MW491.66 g/mol
LogP4.62
Rot. Bonds5

About (4-benzylpiperidin-1-yl)-[5-(3,4-dimethylphenyl)-1-[(3R)-1,1-dioxothiolan-3-yl]pyrazol-3-yl]methanone

(4-benzylpiperidin-1-yl)-[5-(3,4-dimethylphenyl)-1-[(3R)-1,1-dioxothiolan-3-yl]pyrazol-3-yl]methanone (PubChem CID 51662645) has the molecular formula C28H33N3O3S and a molecular weight of 491.66 g/mol. Its IUPAC name is (4-benzylpiperidin-1-yl)-[5-(3,4-dimethylphenyl)-1-[(3R)-1,1-dioxothiolan-3-yl]pyrazol-3-yl]methanone.

Molecular Properties

Compound Name(4-benzylpiperidin-1-yl)-[5-(3,4-dimethylphenyl)-1-[(3R)-1,1-dioxothiolan-3-yl]pyrazol-3-yl]methanone
PubChem CID51662645
Molecular FormulaC28H33N3O3S
Molecular Weight491.66 g/mol
Exact Mass491.22
IUPAC Name(4-benzylpiperidin-1-yl)-[5-(3,4-dimethylphenyl)-1-[(3R)-1,1-dioxothiolan-3-yl]pyrazol-3-yl]methanone
SMILESCc1ccc(-c2cc(C(=O)N3CCC(Cc4ccccc4)CC3)nn2[C@@H]2CCS(=O)(=O)C2)cc1C
InChIInChI=1S/C28H33N3O3S/c1-20-8-9-24(16-21(20)2)27-18-26(29-31(27)25-12-15-35(33,34)19-25)28(32)30-13-10-23(11-14-30)17-22-6-4-3-5-7-22/h3-9,16,18,23,25H,10-15,17,19H2,1-2H3/t25-/m1/s1
InChIKeyDNNJKTVGGPHSON-RUZDIDTESA-N
XLogP4.62
TPSA72.27 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500491.66
LogP ≤ 54.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

[5-(3,4-dimethylphenyl)-1-[(3R)-1,1-dioxothiolan-3-yl]pyrazol-3-yl]-(4-pyrimidin-2-ylpiperazin-1-yl)methanone
CID 51662637
[1-[(3S)-1,1-dioxothiolan-3-yl]-5-(4-methylphenyl)pyrazol-3-yl]-(4-phenylpiperazin-1-yl)methanone
CID 51662445
[1-(1,1-dioxothiolan-3-yl)-5-(4-methylphenyl)pyrazol-3-yl]-pyrrolidin-1-ylmethanone
CID 50753410
[1-[(3S)-1,1-dioxothiolan-3-yl]-5-(4-methylphenyl)pyrazol-3-yl]-piperidin-1-ylmethanone
CID 51662389
5-(3,4-dimethylphenyl)-1-[(3S)-1,1-dioxothiolan-3-yl]-N-(2-methoxyethyl)pyrazole-3-carboxamide
CID 51662571
5-(3,4-dimethylphenyl)-N,1-bis(1,1-dioxothiolan-3-yl)-N-methylpyrazole-3-carboxamide
CID 50753795
5-(3,4-dimethylphenyl)-1-[(3S)-1,1-dioxothiolan-3-yl]-N-(3-methylbutyl)pyrazole-3-carboxamide
CID 28916651
(4-benzylpiperidin-1-yl)-[2-[(3S)-1,1-dioxothiolan-3-yl]-5,6-dihydro-4H-cyclopenta[c]pyrazol-3-yl]methanone
CID 27378345
N-[2-(4-chlorophenyl)ethyl]-5-(3,4-dimethylphenyl)-1-[(3R)-1,1-dioxothiolan-3-yl]pyrazole-3-carboxamide
CID 51662622
(4-benzylpiperidin-1-yl)-(1,5-dimethylpyrazol-3-yl)methanone
CID 110685777
[1-[(3S)-1,1-dioxothiolan-3-yl]-5-(4-methoxyphenyl)pyrazol-3-yl]-piperidin-1-ylmethanone
CID 42341820
N-benzyl-1-(1,1-dioxothiolan-3-yl)-N-ethyl-5-(4-methylphenyl)pyrazole-3-carboxamide
CID 52984206

Frequently Asked Questions

What is the IUPAC name of (4-benzylpiperidin-1-yl)-[5-(3,4-dimethylphenyl)-1-[(3R)-1,1-dioxothiolan-3-yl]pyrazol-3-yl]methanone?
The IUPAC name of (4-benzylpiperidin-1-yl)-[5-(3,4-dimethylphenyl)-1-[(3R)-1,1-dioxothiolan-3-yl]pyrazol-3-yl]methanone (CID 51662645) is (4-benzylpiperidin-1-yl)-[5-(3,4-dimethylphenyl)-1-[(3R)-1,1-dioxothiolan-3-yl]pyrazol-3-yl]methanone.
What is the SMILES notation for (4-benzylpiperidin-1-yl)-[5-(3,4-dimethylphenyl)-1-[(3R)-1,1-dioxothiolan-3-yl]pyrazol-3-yl]methanone?
The canonical SMILES for (4-benzylpiperidin-1-yl)-[5-(3,4-dimethylphenyl)-1-[(3R)-1,1-dioxothiolan-3-yl]pyrazol-3-yl]methanone is Cc1ccc(-c2cc(C(=O)N3CCC(Cc4ccccc4)CC3)nn2[C@@H]2CCS(=O)(=O)C2)cc1C.
What is the InChIKey of (4-benzylpiperidin-1-yl)-[5-(3,4-dimethylphenyl)-1-[(3R)-1,1-dioxothiolan-3-yl]pyrazol-3-yl]methanone?
The InChIKey is DNNJKTVGGPHSON-RUZDIDTESA-N. The full InChI is InChI=1S/C28H33N3O3S/c1-20-8-9-24(16-21(20)2)27-18-26(29-31(27)25-12-15-35(33,34)19-25)28(32)30-13-10-23(11-14-30)17-22-6-4-3-5-7-22/h3-9,16,18,23,25H,10-15,17,19H2,1-2H3/t25-/m1/s1.
What are the key properties of (4-benzylpiperidin-1-yl)-[5-(3,4-dimethylphenyl)-1-[(3R)-1,1-dioxothiolan-3-yl]pyrazol-3-yl]methanone?
(4-benzylpiperidin-1-yl)-[5-(3,4-dimethylphenyl)-1-[(3R)-1,1-dioxothiolan-3-yl]pyrazol-3-yl]methanone has a molecular weight of 491.66 g/mol, XLogP of 4.62, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4-benzylpiperidin-1-yl)-[5-(3,4-dimethylphenyl)-1-[(3R)-1,1-dioxothiolan-3-yl]pyrazol-3-yl]methanone is sourced from PubChem (CID 51662645), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).