[5-(3,4-dimethylphenyl)-1-[(3R)-1,1-dioxothiolan-3-yl]pyrazol-3-yl]-(4-pyrimidin-2-ylpiperazin-1-yl)methanone

C24H28N6O3S — CID 51662637

IUPAC[5-(3,4-dimethylphenyl)-1-[(3R)-1,1-dioxothiolan-3-yl]pyrazol-3-yl]-(4-pyrimidin-2-ylpiperazin-1-yl)methanone
SMILESCc1ccc(-c2cc(C(=O)N3CCN(c4ncccn4)CC3)nn2[C@@H]2CCS(=O)(=O)C2)cc1C
InChIInChI=1S/C24H28N6O3S/c1-17-4-5-19(14-18(17)2)22-15-21(27-30(22)20-6-13-34(32,33)16-20)23(31)28-9-11-29(12-10-28)24-25-7-3-8-26-24/h3-5,7-8,14-15,20H,6,9-13,16H2,1-2H3/t20-/m1/s1
InChIKeyZEYKYLODZXNGKK-HXUWFJFHSA-N
MW480.59 g/mol
LogP2.28
Rot. Bonds4

About [5-(3,4-dimethylphenyl)-1-[(3R)-1,1-dioxothiolan-3-yl]pyrazol-3-yl]-(4-pyrimidin-2-ylpiperazin-1-yl)methanone

[5-(3,4-dimethylphenyl)-1-[(3R)-1,1-dioxothiolan-3-yl]pyrazol-3-yl]-(4-pyrimidin-2-ylpiperazin-1-yl)methanone (PubChem CID 51662637) has the molecular formula C24H28N6O3S and a molecular weight of 480.59 g/mol. Its IUPAC name is [5-(3,4-dimethylphenyl)-1-[(3R)-1,1-dioxothiolan-3-yl]pyrazol-3-yl]-(4-pyrimidin-2-ylpiperazin-1-yl)methanone.

Molecular Properties

Compound Name[5-(3,4-dimethylphenyl)-1-[(3R)-1,1-dioxothiolan-3-yl]pyrazol-3-yl]-(4-pyrimidin-2-ylpiperazin-1-yl)methanone
PubChem CID51662637
Molecular FormulaC24H28N6O3S
Molecular Weight480.59 g/mol
Exact Mass480.19
IUPAC Name[5-(3,4-dimethylphenyl)-1-[(3R)-1,1-dioxothiolan-3-yl]pyrazol-3-yl]-(4-pyrimidin-2-ylpiperazin-1-yl)methanone
SMILESCc1ccc(-c2cc(C(=O)N3CCN(c4ncccn4)CC3)nn2[C@@H]2CCS(=O)(=O)C2)cc1C
InChIInChI=1S/C24H28N6O3S/c1-17-4-5-19(14-18(17)2)22-15-21(27-30(22)20-6-13-34(32,33)16-20)23(31)28-9-11-29(12-10-28)24-25-7-3-8-26-24/h3-5,7-8,14-15,20H,6,9-13,16H2,1-2H3/t20-/m1/s1
InChIKeyZEYKYLODZXNGKK-HXUWFJFHSA-N
XLogP2.28
TPSA101.29 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500480.59
LogP ≤ 52.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Related Compounds

(4-benzylpiperidin-1-yl)-[5-(3,4-dimethylphenyl)-1-[(3R)-1,1-dioxothiolan-3-yl]pyrazol-3-yl]methanone
CID 51662645
[1-[(3S)-1,1-dioxothiolan-3-yl]-5-(4-methylphenyl)pyrazol-3-yl]-(4-phenylpiperazin-1-yl)methanone
CID 51662445
[5-(3,4-dimethylphenyl)-1-methylpyrazol-3-yl]-(4-pyrimidin-2-ylpiperazin-1-yl)methanone
CID 110299488
[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)-N,1-bis(1,1-dioxothiolan-3-yl)-N-methylpyrazole-3-carboxamide
CID 50753795
1-[4-[1-[(3R)-1,1-dioxothiolan-3-yl]-5-(4-methoxyphenyl)pyrazole-3-carbonyl]piperazin-1-yl]ethanone
CID 42341876
5-(3,4-dimethylphenyl)-1-[(3S)-1,1-dioxothiolan-3-yl]-N-(2-methoxyethyl)pyrazole-3-carboxamide
CID 51662571
[1-(1,1-dioxothiolan-3-yl)-5-(4-methoxyphenyl)pyrazol-3-yl]-piperidin-1-ylmethanone
CID 17016067
[1-[(3S)-1,1-dioxothiolan-3-yl]-5-(4-methoxyphenyl)pyrazol-3-yl]-piperidin-1-ylmethanone
CID 42341820
5-(3,4-dimethylphenyl)-1-[(3S)-1,1-dioxothiolan-3-yl]-N-(3-methylbutyl)pyrazole-3-carboxamide
CID 28916651
(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-[1-[(3R)-1,1-dioxothiolan-3-yl]-5-(4-methylphenyl)pyrazol-3-yl]methanone
CID 51662478

Frequently Asked Questions

What is the IUPAC name of [5-(3,4-dimethylphenyl)-1-[(3R)-1,1-dioxothiolan-3-yl]pyrazol-3-yl]-(4-pyrimidin-2-ylpiperazin-1-yl)methanone?
The IUPAC name of [5-(3,4-dimethylphenyl)-1-[(3R)-1,1-dioxothiolan-3-yl]pyrazol-3-yl]-(4-pyrimidin-2-ylpiperazin-1-yl)methanone (CID 51662637) is [5-(3,4-dimethylphenyl)-1-[(3R)-1,1-dioxothiolan-3-yl]pyrazol-3-yl]-(4-pyrimidin-2-ylpiperazin-1-yl)methanone.
What is the SMILES notation for [5-(3,4-dimethylphenyl)-1-[(3R)-1,1-dioxothiolan-3-yl]pyrazol-3-yl]-(4-pyrimidin-2-ylpiperazin-1-yl)methanone?
The canonical SMILES for [5-(3,4-dimethylphenyl)-1-[(3R)-1,1-dioxothiolan-3-yl]pyrazol-3-yl]-(4-pyrimidin-2-ylpiperazin-1-yl)methanone is Cc1ccc(-c2cc(C(=O)N3CCN(c4ncccn4)CC3)nn2[C@@H]2CCS(=O)(=O)C2)cc1C.
What is the InChIKey of [5-(3,4-dimethylphenyl)-1-[(3R)-1,1-dioxothiolan-3-yl]pyrazol-3-yl]-(4-pyrimidin-2-ylpiperazin-1-yl)methanone?
The InChIKey is ZEYKYLODZXNGKK-HXUWFJFHSA-N. The full InChI is InChI=1S/C24H28N6O3S/c1-17-4-5-19(14-18(17)2)22-15-21(27-30(22)20-6-13-34(32,33)16-20)23(31)28-9-11-29(12-10-28)24-25-7-3-8-26-24/h3-5,7-8,14-15,20H,6,9-13,16H2,1-2H3/t20-/m1/s1.
What are the key properties of [5-(3,4-dimethylphenyl)-1-[(3R)-1,1-dioxothiolan-3-yl]pyrazol-3-yl]-(4-pyrimidin-2-ylpiperazin-1-yl)methanone?
[5-(3,4-dimethylphenyl)-1-[(3R)-1,1-dioxothiolan-3-yl]pyrazol-3-yl]-(4-pyrimidin-2-ylpiperazin-1-yl)methanone has a molecular weight of 480.59 g/mol, XLogP of 2.28, 4 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [5-(3,4-dimethylphenyl)-1-[(3R)-1,1-dioxothiolan-3-yl]pyrazol-3-yl]-(4-pyrimidin-2-ylpiperazin-1-yl)methanone is sourced from PubChem (CID 51662637), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).