3-(4-chloro-3,5-dimethylpyrazol-1-yl)-1-[4-(3,4-dimethylphenyl)sulfonylpiperazin-1-yl]butan-1-one

C21H29ClN4O3S — CID 2990845

IUPAC3-(4-chloro-3,5-dimethylpyrazol-1-yl)-1-[4-(3,4-dimethylphenyl)sulfonylpiperazin-1-yl]butan-1-one
SMILESCc1ccc(S(=O)(=O)N2CCN(C(=O)CC(C)n3nc(C)c(Cl)c3C)CC2)cc1C
InChIInChI=1S/C21H29ClN4O3S/c1-14-6-7-19(12-15(14)2)30(28,29)25-10-8-24(9-11-25)20(27)13-16(3)26-18(5)21(22)17(4)23-26/h6-7,12,16H,8-11,13H2,1-5H3
InChIKeyAPXYHFQRDLWOTI-UHFFFAOYSA-N
MW453.01 g/mol
LogP3.25
Rot. Bonds5

About 3-(4-chloro-3,5-dimethylpyrazol-1-yl)-1-[4-(3,4-dimethylphenyl)sulfonylpiperazin-1-yl]butan-1-one

3-(4-chloro-3,5-dimethylpyrazol-1-yl)-1-[4-(3,4-dimethylphenyl)sulfonylpiperazin-1-yl]butan-1-one (PubChem CID 2990845) has the molecular formula C21H29ClN4O3S and a molecular weight of 453.01 g/mol. Its IUPAC name is 3-(4-chloro-3,5-dimethylpyrazol-1-yl)-1-[4-(3,4-dimethylphenyl)sulfonylpiperazin-1-yl]butan-1-one.

Molecular Properties

Compound Name3-(4-chloro-3,5-dimethylpyrazol-1-yl)-1-[4-(3,4-dimethylphenyl)sulfonylpiperazin-1-yl]butan-1-one
PubChem CID2990845
Molecular FormulaC21H29ClN4O3S
Molecular Weight453.01 g/mol
Exact Mass452.16
IUPAC Name3-(4-chloro-3,5-dimethylpyrazol-1-yl)-1-[4-(3,4-dimethylphenyl)sulfonylpiperazin-1-yl]butan-1-one
SMILESCc1ccc(S(=O)(=O)N2CCN(C(=O)CC(C)n3nc(C)c(Cl)c3C)CC2)cc1C
InChIInChI=1S/C21H29ClN4O3S/c1-14-6-7-19(12-15(14)2)30(28,29)25-10-8-24(9-11-25)20(27)13-16(3)26-18(5)21(22)17(4)23-26/h6-7,12,16H,8-11,13H2,1-5H3
InChIKeyAPXYHFQRDLWOTI-UHFFFAOYSA-N
XLogP3.25
TPSA75.51 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.01
LogP ≤ 53.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

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
3-(4-Chloro-3,5-dimethylpyrazolyl)-1-{4-[(4-methylphenyl)sulfonyl]piperazinyl} butan-1-one
CID 2984996
3-(3,5-dimethyl-1H-pyrazol-1-yl)-1-(4-((3,4-dimethylphenyl)sulfonyl)piperazin-1-yl)propan-1-one
CID 6484311
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
1-(4-(phenylsulfonyl)piperazin-1-yl)-3-(3,4,5-trimethyl-1H-pyrazol-1-yl)propan-1-one
CID 6499825
1-(4-((4-chlorophenyl)sulfonyl)piperazin-1-yl)-3-(3,4,5-trimethyl-1H-pyrazol-1-yl)propan-1-one
CID 6499826
1-(mesitylsulfonyl)-4-[3-(3,4,5-trimethyl-1H-pyrazol-1-yl)propanoyl]piperazine
CID 6499827
2-Methyl-1-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]-3-(3,4,5-trimethylpyrazol-1-yl)propan-1-one
CID 6499852
3-(3,5-dimethyl-1H-pyrazol-1-yl)-1-[4-(3,4-dimethylbenzenesulfonyl)piperazin-1-yl]butan-1-one
CID 16805681
1-[4-(4-chlorobenzenesulfonyl)piperazin-1-yl]-3-(3,5-dimethyl-1H-pyrazol-1-yl)butan-1-one
CID 16812327

Frequently Asked Questions

What is the IUPAC name of 3-(4-chloro-3,5-dimethylpyrazol-1-yl)-1-[4-(3,4-dimethylphenyl)sulfonylpiperazin-1-yl]butan-1-one?
The IUPAC name of 3-(4-chloro-3,5-dimethylpyrazol-1-yl)-1-[4-(3,4-dimethylphenyl)sulfonylpiperazin-1-yl]butan-1-one (CID 2990845) is 3-(4-chloro-3,5-dimethylpyrazol-1-yl)-1-[4-(3,4-dimethylphenyl)sulfonylpiperazin-1-yl]butan-1-one.
What is the SMILES notation for 3-(4-chloro-3,5-dimethylpyrazol-1-yl)-1-[4-(3,4-dimethylphenyl)sulfonylpiperazin-1-yl]butan-1-one?
The canonical SMILES for 3-(4-chloro-3,5-dimethylpyrazol-1-yl)-1-[4-(3,4-dimethylphenyl)sulfonylpiperazin-1-yl]butan-1-one is Cc1ccc(S(=O)(=O)N2CCN(C(=O)CC(C)n3nc(C)c(Cl)c3C)CC2)cc1C.
What is the InChIKey of 3-(4-chloro-3,5-dimethylpyrazol-1-yl)-1-[4-(3,4-dimethylphenyl)sulfonylpiperazin-1-yl]butan-1-one?
The InChIKey is APXYHFQRDLWOTI-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H29ClN4O3S/c1-14-6-7-19(12-15(14)2)30(28,29)25-10-8-24(9-11-25)20(27)13-16(3)26-18(5)21(22)17(4)23-26/h6-7,12,16H,8-11,13H2,1-5H3.
What are the key properties of 3-(4-chloro-3,5-dimethylpyrazol-1-yl)-1-[4-(3,4-dimethylphenyl)sulfonylpiperazin-1-yl]butan-1-one?
3-(4-chloro-3,5-dimethylpyrazol-1-yl)-1-[4-(3,4-dimethylphenyl)sulfonylpiperazin-1-yl]butan-1-one has a molecular weight of 453.01 g/mol, XLogP of 3.25, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-chloro-3,5-dimethylpyrazol-1-yl)-1-[4-(3,4-dimethylphenyl)sulfonylpiperazin-1-yl]butan-1-one is sourced from PubChem (CID 2990845), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).