1-[4-[4-[(3,5-dimethylpyrazol-1-yl)methyl]piperidin-1-yl]sulfonylphenyl]pyrrolidine-2,5-dione

C21H26N4O4S — CID 146022822

IUPAC1-[4-[4-[(3,5-dimethylpyrazol-1-yl)methyl]piperidin-1-yl]sulfonylphenyl]pyrrolidine-2,5-dione
SMILESCc1cc(C)n(CC2CCN(S(=O)(=O)c3ccc(N4C(=O)CCC4=O)cc3)CC2)n1
InChIInChI=1S/C21H26N4O4S/c1-15-13-16(2)24(22-15)14-17-9-11-23(12-10-17)30(28,29)19-5-3-18(4-6-19)25-20(26)7-8-21(25)27/h3-6,13,17H,7-12,14H2,1-2H3
InChIKeyXEKXUGOMMSHRFT-UHFFFAOYSA-N
MW430.53 g/mol
LogP2.25
Rot. Bonds5

About 1-[4-[4-[(3,5-dimethylpyrazol-1-yl)methyl]piperidin-1-yl]sulfonylphenyl]pyrrolidine-2,5-dione

1-[4-[4-[(3,5-dimethylpyrazol-1-yl)methyl]piperidin-1-yl]sulfonylphenyl]pyrrolidine-2,5-dione (PubChem CID 146022822) has the molecular formula C21H26N4O4S and a molecular weight of 430.53 g/mol. Its IUPAC name is 1-[4-[4-[(3,5-dimethylpyrazol-1-yl)methyl]piperidin-1-yl]sulfonylphenyl]pyrrolidine-2,5-dione.

Molecular Properties

Compound Name1-[4-[4-[(3,5-dimethylpyrazol-1-yl)methyl]piperidin-1-yl]sulfonylphenyl]pyrrolidine-2,5-dione
PubChem CID146022822
Molecular FormulaC21H26N4O4S
Molecular Weight430.53 g/mol
Exact Mass430.17
IUPAC Name1-[4-[4-[(3,5-dimethylpyrazol-1-yl)methyl]piperidin-1-yl]sulfonylphenyl]pyrrolidine-2,5-dione
SMILESCc1cc(C)n(CC2CCN(S(=O)(=O)c3ccc(N4C(=O)CCC4=O)cc3)CC2)n1
InChIInChI=1S/C21H26N4O4S/c1-15-13-16(2)24(22-15)14-17-9-11-23(12-10-17)30(28,29)19-5-3-18(4-6-19)25-20(26)7-8-21(25)27/h3-6,13,17H,7-12,14H2,1-2H3
InChIKeyXEKXUGOMMSHRFT-UHFFFAOYSA-N
XLogP2.25
TPSA92.58 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.53
LogP ≤ 52.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

1-[4-[4-(1,2,4-triazol-1-ylmethyl)piperidin-1-yl]sulfonylphenyl]pyrrolidine-2,5-dione
CID 146024603
4-[(3,5-dimethylpyrazol-1-yl)methyl]-1-(2-methoxyphenyl)sulfonylpiperidine
CID 90495592
[4-[(3,5-dimethylpyrazol-1-yl)methyl]piperidin-1-yl]-(4-morpholin-4-ylsulfonylphenyl)methanone
CID 90495021
5-[4-[(3,5-dimethylpyrazol-1-yl)methyl]piperidin-1-yl]sulfonyl-2-methoxybenzamide
CID 146024604
4-[(3,5-dimethylpyrazol-1-yl)methyl]-1-[(4-fluorophenyl)methylsulfonyl]piperidine
CID 90495604
1-[4-[4-(5-ethylpyrimidin-2-yl)oxypiperidin-1-yl]sulfonylphenyl]pyrrolidine-2,5-dione
CID 138988529
1-[4-(2,5-dioxopyrrolidin-1-yl)phenyl]sulfonyl-N-methylpiperidine-4-carboxamide
CID 110350788
1-[4-[(3S)-3-methylpiperidin-1-yl]sulfonylphenyl]pyrrolidine-2,5-dione
CID 42347051
1-[4-[(4-methyl-1,4-diazepan-1-yl)sulfonyl]phenyl]pyrrolidine-2,5-dione
CID 146022754
1-[4-[4-(4-methyl-6-pyrrolidin-1-ylpyrimidin-2-yl)piperazin-1-yl]sulfonylphenyl]pyrrolidine-2,5-dione
CID 122333204
ethyl 2-[4-[(3,5-dimethylpyrazol-1-yl)methyl]piperidin-1-yl]-2-oxoacetate
CID 52906720
1-[3-(3,5-dimethylpyrazol-1-yl)propyl]-3-[1-(4-methylphenyl)sulfonylpiperidin-4-yl]urea
CID 78880674

Frequently Asked Questions

What is the IUPAC name of 1-[4-[4-[(3,5-dimethylpyrazol-1-yl)methyl]piperidin-1-yl]sulfonylphenyl]pyrrolidine-2,5-dione?
The IUPAC name of 1-[4-[4-[(3,5-dimethylpyrazol-1-yl)methyl]piperidin-1-yl]sulfonylphenyl]pyrrolidine-2,5-dione (CID 146022822) is 1-[4-[4-[(3,5-dimethylpyrazol-1-yl)methyl]piperidin-1-yl]sulfonylphenyl]pyrrolidine-2,5-dione.
What is the SMILES notation for 1-[4-[4-[(3,5-dimethylpyrazol-1-yl)methyl]piperidin-1-yl]sulfonylphenyl]pyrrolidine-2,5-dione?
The canonical SMILES for 1-[4-[4-[(3,5-dimethylpyrazol-1-yl)methyl]piperidin-1-yl]sulfonylphenyl]pyrrolidine-2,5-dione is Cc1cc(C)n(CC2CCN(S(=O)(=O)c3ccc(N4C(=O)CCC4=O)cc3)CC2)n1.
What is the InChIKey of 1-[4-[4-[(3,5-dimethylpyrazol-1-yl)methyl]piperidin-1-yl]sulfonylphenyl]pyrrolidine-2,5-dione?
The InChIKey is XEKXUGOMMSHRFT-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26N4O4S/c1-15-13-16(2)24(22-15)14-17-9-11-23(12-10-17)30(28,29)19-5-3-18(4-6-19)25-20(26)7-8-21(25)27/h3-6,13,17H,7-12,14H2,1-2H3.
What are the key properties of 1-[4-[4-[(3,5-dimethylpyrazol-1-yl)methyl]piperidin-1-yl]sulfonylphenyl]pyrrolidine-2,5-dione?
1-[4-[4-[(3,5-dimethylpyrazol-1-yl)methyl]piperidin-1-yl]sulfonylphenyl]pyrrolidine-2,5-dione has a molecular weight of 430.53 g/mol, XLogP of 2.25, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[4-[(3,5-dimethylpyrazol-1-yl)methyl]piperidin-1-yl]sulfonylphenyl]pyrrolidine-2,5-dione is sourced from PubChem (CID 146022822), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).