1-[3-[4-(5-chloro-2-methylphenyl)piperazin-1-yl]sulfonyl-1-ethylpyrazole-4-carbonyl]piperidin-4-one

C22H28ClN5O4S — CID 53336781

IUPAC1-[3-[4-(5-chloro-2-methylphenyl)piperazin-1-yl]sulfonyl-1-ethylpyrazole-4-carbonyl]piperidin-4-one
SMILESCCn1cc(C(=O)N2CCC(=O)CC2)c(S(=O)(=O)N2CCN(c3cc(Cl)ccc3C)CC2)n1
InChIInChI=1S/C22H28ClN5O4S/c1-3-27-15-19(22(30)26-8-6-18(29)7-9-26)21(24-27)33(31,32)28-12-10-25(11-13-28)20-14-17(23)5-4-16(20)2/h4-5,14-15H,3,6-13H2,1-2H3
InChIKeyBMGJDMLMBRKKGC-UHFFFAOYSA-N
MW494.02 g/mol
LogP2.18
Rot. Bonds5

About 1-[3-[4-(5-chloro-2-methylphenyl)piperazin-1-yl]sulfonyl-1-ethylpyrazole-4-carbonyl]piperidin-4-one

1-[3-[4-(5-chloro-2-methylphenyl)piperazin-1-yl]sulfonyl-1-ethylpyrazole-4-carbonyl]piperidin-4-one (PubChem CID 53336781) has the molecular formula C22H28ClN5O4S and a molecular weight of 494.02 g/mol. Its IUPAC name is 1-[3-[4-(5-chloro-2-methylphenyl)piperazin-1-yl]sulfonyl-1-ethylpyrazole-4-carbonyl]piperidin-4-one.

Molecular Properties

Compound Name1-[3-[4-(5-chloro-2-methylphenyl)piperazin-1-yl]sulfonyl-1-ethylpyrazole-4-carbonyl]piperidin-4-one
PubChem CID53336781
Molecular FormulaC22H28ClN5O4S
Molecular Weight494.02 g/mol
Exact Mass493.16
IUPAC Name1-[3-[4-(5-chloro-2-methylphenyl)piperazin-1-yl]sulfonyl-1-ethylpyrazole-4-carbonyl]piperidin-4-one
SMILESCCn1cc(C(=O)N2CCC(=O)CC2)c(S(=O)(=O)N2CCN(c3cc(Cl)ccc3C)CC2)n1
InChIInChI=1S/C22H28ClN5O4S/c1-3-27-15-19(22(30)26-8-6-18(29)7-9-26)21(24-27)33(31,32)28-12-10-25(11-13-28)20-14-17(23)5-4-16(20)2/h4-5,14-15H,3,6-13H2,1-2H3
InChIKeyBMGJDMLMBRKKGC-UHFFFAOYSA-N
XLogP2.18
TPSA95.82 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500494.02
LogP ≤ 52.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

[3-[4-(5-chloro-2-methylphenyl)piperazin-1-yl]sulfonyl-1-methylpyrazol-4-yl]-pyrrolidin-1-ylmethanone
CID 53336733
3-[4-(5-chloro-2-methylphenyl)piperazin-1-yl]sulfonyl-1-ethyl-N,N-bis(prop-2-enyl)pyrazole-4-carboxamide
CID 53336787
[3-[4-(5-chloro-2-methylphenyl)piperazin-1-yl]sulfonyl-1-methylpyrazol-4-yl]-thiomorpholin-4-ylmethanone
CID 53336744
1-[3-[4-(4-chlorophenyl)piperazin-1-yl]sulfonyl-1-propylpyrazole-4-carbonyl]piperidin-4-one
CID 53336715
3-[4-(5-chloro-2-methylphenyl)piperazin-1-yl]sulfonyl-1-ethyl-N-(3-methylbutyl)pyrazole-4-carboxamide
CID 53142843
[3-[4-(2,5-dimethylphenyl)piperazin-1-yl]sulfonyl-1-ethylpyrazol-4-yl]-(4-phenyl-3,6-dihydro-2H-pyridin-1-yl)methanone
CID 53336579
ethyl 1-[3-[4-(2,5-dimethylphenyl)piperazin-1-yl]sulfonyl-1-ethylpyrazole-4-carbonyl]piperidine-4-carboxylate
CID 53336578
1-[4-[3-[4-(2,3-dimethylphenyl)piperazin-1-yl]sulfonyl-1-ethylpyrazole-4-carbonyl]piperazin-1-yl]ethanone
CID 53336912
[3-[4-(2-chlorophenyl)piperazin-1-yl]sulfonyl-1-ethylpyrazol-4-yl]-(4-pyrimidin-2-ylpiperazin-1-yl)methanone
CID 53336532
ethyl 1-[3-[4-(2-chlorophenyl)piperazin-1-yl]sulfonyl-1-ethylpyrazole-4-carbonyl]piperidine-4-carboxylate
CID 53336519
1-[3-[4-(2-ethoxyphenyl)piperazin-1-yl]sulfonyl-1-propylpyrazole-4-carbonyl]piperidin-4-one
CID 53336445
N-[(2S)-butan-2-yl]-3-[4-(5-chloro-2-methylphenyl)piperazin-1-yl]sulfonyl-1-methylpyrazole-4-carboxamide
CID 95095061

Frequently Asked Questions

What is the IUPAC name of 1-[3-[4-(5-chloro-2-methylphenyl)piperazin-1-yl]sulfonyl-1-ethylpyrazole-4-carbonyl]piperidin-4-one?
The IUPAC name of 1-[3-[4-(5-chloro-2-methylphenyl)piperazin-1-yl]sulfonyl-1-ethylpyrazole-4-carbonyl]piperidin-4-one (CID 53336781) is 1-[3-[4-(5-chloro-2-methylphenyl)piperazin-1-yl]sulfonyl-1-ethylpyrazole-4-carbonyl]piperidin-4-one.
What is the SMILES notation for 1-[3-[4-(5-chloro-2-methylphenyl)piperazin-1-yl]sulfonyl-1-ethylpyrazole-4-carbonyl]piperidin-4-one?
The canonical SMILES for 1-[3-[4-(5-chloro-2-methylphenyl)piperazin-1-yl]sulfonyl-1-ethylpyrazole-4-carbonyl]piperidin-4-one is CCn1cc(C(=O)N2CCC(=O)CC2)c(S(=O)(=O)N2CCN(c3cc(Cl)ccc3C)CC2)n1.
What is the InChIKey of 1-[3-[4-(5-chloro-2-methylphenyl)piperazin-1-yl]sulfonyl-1-ethylpyrazole-4-carbonyl]piperidin-4-one?
The InChIKey is BMGJDMLMBRKKGC-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28ClN5O4S/c1-3-27-15-19(22(30)26-8-6-18(29)7-9-26)21(24-27)33(31,32)28-12-10-25(11-13-28)20-14-17(23)5-4-16(20)2/h4-5,14-15H,3,6-13H2,1-2H3.
What are the key properties of 1-[3-[4-(5-chloro-2-methylphenyl)piperazin-1-yl]sulfonyl-1-ethylpyrazole-4-carbonyl]piperidin-4-one?
1-[3-[4-(5-chloro-2-methylphenyl)piperazin-1-yl]sulfonyl-1-ethylpyrazole-4-carbonyl]piperidin-4-one has a molecular weight of 494.02 g/mol, XLogP of 2.18, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[4-(5-chloro-2-methylphenyl)piperazin-1-yl]sulfonyl-1-ethylpyrazole-4-carbonyl]piperidin-4-one is sourced from PubChem (CID 53336781), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).