1-[4-(4-chlorophenyl)sulfonylpiperazin-1-yl]-2-methyl-3-(3,4,5-trimethylpyrazol-1-yl)propan-1-one

C20H27ClN4O3S — CID 6499853

IUPAC1-[4-(4-chlorophenyl)sulfonylpiperazin-1-yl]-2-methyl-3-(3,4,5-trimethylpyrazol-1-yl)propan-1-one
SMILESCc1nn(CC(C)C(=O)N2CCN(S(=O)(=O)c3ccc(Cl)cc3)CC2)c(C)c1C
InChIInChI=1S/C20H27ClN4O3S/c1-14(13-25-17(4)15(2)16(3)22-25)20(26)23-9-11-24(12-10-23)29(27,28)19-7-5-18(21)6-8-19/h5-8,14H,9-13H2,1-4H3
InChIKeyDOHALUOMIJAMLS-UHFFFAOYSA-N
MW438.98 g/mol
LogP2.63
Rot. Bonds5

About 1-[4-(4-chlorophenyl)sulfonylpiperazin-1-yl]-2-methyl-3-(3,4,5-trimethylpyrazol-1-yl)propan-1-one

1-[4-(4-chlorophenyl)sulfonylpiperazin-1-yl]-2-methyl-3-(3,4,5-trimethylpyrazol-1-yl)propan-1-one (PubChem CID 6499853) has the molecular formula C20H27ClN4O3S and a molecular weight of 438.98 g/mol. Its IUPAC name is 1-[4-(4-chlorophenyl)sulfonylpiperazin-1-yl]-2-methyl-3-(3,4,5-trimethylpyrazol-1-yl)propan-1-one.

Molecular Properties

Compound Name1-[4-(4-chlorophenyl)sulfonylpiperazin-1-yl]-2-methyl-3-(3,4,5-trimethylpyrazol-1-yl)propan-1-one
PubChem CID6499853
Molecular FormulaC20H27ClN4O3S
Molecular Weight438.98 g/mol
Exact Mass438.15
IUPAC Name1-[4-(4-chlorophenyl)sulfonylpiperazin-1-yl]-2-methyl-3-(3,4,5-trimethylpyrazol-1-yl)propan-1-one
SMILESCc1nn(CC(C)C(=O)N2CCN(S(=O)(=O)c3ccc(Cl)cc3)CC2)c(C)c1C
InChIInChI=1S/C20H27ClN4O3S/c1-14(13-25-17(4)15(2)16(3)22-25)20(26)23-9-11-24(12-10-23)29(27,28)19-7-5-18(21)6-8-19/h5-8,14H,9-13H2,1-4H3
InChIKeyDOHALUOMIJAMLS-UHFFFAOYSA-N
XLogP2.63
TPSA75.51 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.98
LogP ≤ 52.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

1-(5-chloro-2-methylphenyl)-4-({1-[(1,3,5-trimethyl-1H-pyrazol-4-yl)sulfonyl]piperidin-4-yl}carbonyl)piperazine
CID 3240419
N-[2-(4-chlorophenyl)ethyl]-1-(1,3,5-trimethylpyrazol-4-yl)sulfonylpiperidine-3-carboxamide
CID 5309444
1-[(3,4-dimethylphenyl)sulfonyl]-4-[2-methyl-3-(3,4,5-trimethyl-1H-pyrazol-1-yl)propanoyl]piperazine
CID 6499851
2-[(4-chlorophenyl)sulfonyl-methylamino]-N-[3-(3,5-dimethylpyrazol-1-yl)propyl]acetamide
CID 24408582
3-(4-Chloro-3,5-dimethylpyrazolyl)-1-{4-[(4-methylphenyl)sulfonyl]piperazinyl} butan-1-one
CID 2984996
N-{2-[4-(4-Chlorophenyl)piperazin-1-YL]-2-oxoethyl}-1,3,5-trimethyl-N-(4-methylphenyl)-1H-pyrazole-4-sulfonamide
CID 16007465
3-(4-Chloro-3,5-dimethylpyrazol-1-yl)-1-[4-(3,4-dimethylphenyl)sulfonylpiperazin-1-yl]butan-1-one
CID 2990845
1-(4-chlorophenyl)-4-({1-[(1,3,5-trimethyl-1H-pyrazol-4-yl)sulfonyl]piperidin-3-yl}carbonyl)piperazine
CID 3241284
3-(3,5-dimethyl-1H-pyrazol-1-yl)-1-(4-((3,4-dimethylphenyl)sulfonyl)piperazin-1-yl)propan-1-one
CID 6484311
1-[3-(3,5-dimethyl-1H-pyrazol-1-yl)propanoyl]-4-(phenylsulfonyl)piperazine
CID 6489214
1-[(3,4-dimethylphenyl)sulfonyl]-4-[3-(3,4,5-trimethyl-1H-pyrazol-1-yl)propanoyl]piperazine
CID 6499823
1-[(4-methylphenyl)sulfonyl]-4-[3-(3,4,5-trimethyl-1H-pyrazol-1-yl)propanoyl]piperazine
CID 6499824

Frequently Asked Questions

What is the IUPAC name of 1-[4-(4-chlorophenyl)sulfonylpiperazin-1-yl]-2-methyl-3-(3,4,5-trimethylpyrazol-1-yl)propan-1-one?
The IUPAC name of 1-[4-(4-chlorophenyl)sulfonylpiperazin-1-yl]-2-methyl-3-(3,4,5-trimethylpyrazol-1-yl)propan-1-one (CID 6499853) is 1-[4-(4-chlorophenyl)sulfonylpiperazin-1-yl]-2-methyl-3-(3,4,5-trimethylpyrazol-1-yl)propan-1-one.
What is the SMILES notation for 1-[4-(4-chlorophenyl)sulfonylpiperazin-1-yl]-2-methyl-3-(3,4,5-trimethylpyrazol-1-yl)propan-1-one?
The canonical SMILES for 1-[4-(4-chlorophenyl)sulfonylpiperazin-1-yl]-2-methyl-3-(3,4,5-trimethylpyrazol-1-yl)propan-1-one is Cc1nn(CC(C)C(=O)N2CCN(S(=O)(=O)c3ccc(Cl)cc3)CC2)c(C)c1C.
What is the InChIKey of 1-[4-(4-chlorophenyl)sulfonylpiperazin-1-yl]-2-methyl-3-(3,4,5-trimethylpyrazol-1-yl)propan-1-one?
The InChIKey is DOHALUOMIJAMLS-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H27ClN4O3S/c1-14(13-25-17(4)15(2)16(3)22-25)20(26)23-9-11-24(12-10-23)29(27,28)19-7-5-18(21)6-8-19/h5-8,14H,9-13H2,1-4H3.
What are the key properties of 1-[4-(4-chlorophenyl)sulfonylpiperazin-1-yl]-2-methyl-3-(3,4,5-trimethylpyrazol-1-yl)propan-1-one?
1-[4-(4-chlorophenyl)sulfonylpiperazin-1-yl]-2-methyl-3-(3,4,5-trimethylpyrazol-1-yl)propan-1-one has a molecular weight of 438.98 g/mol, XLogP of 2.63, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(4-chlorophenyl)sulfonylpiperazin-1-yl]-2-methyl-3-(3,4,5-trimethylpyrazol-1-yl)propan-1-one is sourced from PubChem (CID 6499853), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).