1-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]-3-(3,4,5-trimethylpyrazol-1-yl)propan-1-one

C20H28N4O3S — CID 6499824

IUPAC1-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]-3-(3,4,5-trimethylpyrazol-1-yl)propan-1-one
SMILESCc1ccc(S(=O)(=O)N2CCN(C(=O)CCn3nc(C)c(C)c3C)CC2)cc1
InChIInChI=1S/C20H28N4O3S/c1-15-5-7-19(8-6-15)28(26,27)23-13-11-22(12-14-23)20(25)9-10-24-18(4)16(2)17(3)21-24/h5-8H,9-14H2,1-4H3
InChIKeyOIRFDSRYMXFPLS-UHFFFAOYSA-N
MW404.54 g/mol
LogP2.04
Rot. Bonds5

About 1-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]-3-(3,4,5-trimethylpyrazol-1-yl)propan-1-one

1-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]-3-(3,4,5-trimethylpyrazol-1-yl)propan-1-one (PubChem CID 6499824) has the molecular formula C20H28N4O3S and a molecular weight of 404.54 g/mol. Its IUPAC name is 1-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]-3-(3,4,5-trimethylpyrazol-1-yl)propan-1-one.

Molecular Properties

Compound Name1-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]-3-(3,4,5-trimethylpyrazol-1-yl)propan-1-one
PubChem CID6499824
Molecular FormulaC20H28N4O3S
Molecular Weight404.54 g/mol
Exact Mass404.19
IUPAC Name1-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]-3-(3,4,5-trimethylpyrazol-1-yl)propan-1-one
SMILESCc1ccc(S(=O)(=O)N2CCN(C(=O)CCn3nc(C)c(C)c3C)CC2)cc1
InChIInChI=1S/C20H28N4O3S/c1-15-5-7-19(8-6-15)28(26,27)23-13-11-22(12-14-23)20(25)9-10-24-18(4)16(2)17(3)21-24/h5-8H,9-14H2,1-4H3
InChIKeyOIRFDSRYMXFPLS-UHFFFAOYSA-N
XLogP2.04
TPSA75.51 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.54
LogP ≤ 52.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

US9156811, Ddd90023
CID 58561235
US9156811, Ddd88191
CID 58561258
US9156811, Ddd99758
CID 58561292
US9156811, Ddd88559
CID 58561335
US9156811, Ddd99830
CID 117905351
N-(2-(3,5-dimethyl-1H-pyrazol-1-yl)ethyl)-4-methylbenzenesulfonamide
CID 6499784
1-(3,5-Dimethylpyrazolyl)-4-{methyl[(4-methylphenyl)sulfonyl]amino}butan-1-one
CID 2200267
3,5-dimethyl-1-({1-[(4-methylphenyl)sulfonyl]pyrrolidin-2-yl}carbonyl)-1H-pyrazole
CID 3244073
N-[2-(4-methylphenyl)ethyl]-1-(1,3,5-trimethylpyrazol-4-yl)sulfonylpiperidine-4-carboxamide
CID 5307103
N-[2-[4-(4-fluorophenyl)piperazin-1-yl]-2-oxoethyl]-1,3,5-trimethyl-N-(4-methylphenyl)pyrazole-4-sulfonamide
CID 5309115
1-[(3,4-dimethylphenyl)sulfonyl]-4-[2-methyl-3-(3,4,5-trimethyl-1H-pyrazol-1-yl)propanoyl]piperazine
CID 6499851
1-[(4-chlorophenyl)sulfonyl]-4-[2-methyl-3-(3,4,5-trimethyl-1H-pyrazol-1-yl)propanoyl]piperazine
CID 6499853

Frequently Asked Questions

What is the IUPAC name of 1-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]-3-(3,4,5-trimethylpyrazol-1-yl)propan-1-one?
The IUPAC name of 1-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]-3-(3,4,5-trimethylpyrazol-1-yl)propan-1-one (CID 6499824) is 1-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]-3-(3,4,5-trimethylpyrazol-1-yl)propan-1-one.
What is the SMILES notation for 1-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]-3-(3,4,5-trimethylpyrazol-1-yl)propan-1-one?
The canonical SMILES for 1-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]-3-(3,4,5-trimethylpyrazol-1-yl)propan-1-one is Cc1ccc(S(=O)(=O)N2CCN(C(=O)CCn3nc(C)c(C)c3C)CC2)cc1.
What is the InChIKey of 1-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]-3-(3,4,5-trimethylpyrazol-1-yl)propan-1-one?
The InChIKey is OIRFDSRYMXFPLS-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H28N4O3S/c1-15-5-7-19(8-6-15)28(26,27)23-13-11-22(12-14-23)20(25)9-10-24-18(4)16(2)17(3)21-24/h5-8H,9-14H2,1-4H3.
What are the key properties of 1-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]-3-(3,4,5-trimethylpyrazol-1-yl)propan-1-one?
1-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]-3-(3,4,5-trimethylpyrazol-1-yl)propan-1-one has a molecular weight of 404.54 g/mol, XLogP of 2.04, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]-3-(3,4,5-trimethylpyrazol-1-yl)propan-1-one is sourced from PubChem (CID 6499824), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).