[4-[(3-methyl-5-oxo-1-phenylpyrazol-4-ylidene)methyl]phenyl] 1-(4-chlorophenyl)sulfonylpiperidine-3-carboxylate

C29H26ClN3O5S — CID 3258390

IUPAC[4-[(3-methyl-5-oxo-1-phenylpyrazol-4-ylidene)methyl]phenyl] 1-(4-chlorophenyl)sulfonylpiperidine-3-carboxylate
SMILESCC1=NN(c2ccccc2)C(=O)C1=Cc1ccc(OC(=O)C2CCCN(S(=O)(=O)c3ccc(Cl)cc3)C2)cc1
InChIInChI=1S/C29H26ClN3O5S/c1-20-27(28(34)33(31-20)24-7-3-2-4-8-24)18-21-9-13-25(14-10-21)38-29(35)22-6-5-17-32(19-22)39(36,37)26-15-11-23(30)12-16-26/h2-4,7-16,18,22H,5-6,17,19H2,1H3
InChIKeyAIBPFGSPXNQXLG-UHFFFAOYSA-N
MW564.06 g/mol
LogP5.15
Rot. Bonds6

About [4-[(3-methyl-5-oxo-1-phenylpyrazol-4-ylidene)methyl]phenyl] 1-(4-chlorophenyl)sulfonylpiperidine-3-carboxylate

[4-[(3-methyl-5-oxo-1-phenylpyrazol-4-ylidene)methyl]phenyl] 1-(4-chlorophenyl)sulfonylpiperidine-3-carboxylate (PubChem CID 3258390) has the molecular formula C29H26ClN3O5S and a molecular weight of 564.06 g/mol. Its IUPAC name is [4-[(3-methyl-5-oxo-1-phenylpyrazol-4-ylidene)methyl]phenyl] 1-(4-chlorophenyl)sulfonylpiperidine-3-carboxylate.

Molecular Properties

Compound Name[4-[(3-methyl-5-oxo-1-phenylpyrazol-4-ylidene)methyl]phenyl] 1-(4-chlorophenyl)sulfonylpiperidine-3-carboxylate
PubChem CID3258390
Molecular FormulaC29H26ClN3O5S
Molecular Weight564.06 g/mol
Exact Mass563.13
IUPAC Name[4-[(3-methyl-5-oxo-1-phenylpyrazol-4-ylidene)methyl]phenyl] 1-(4-chlorophenyl)sulfonylpiperidine-3-carboxylate
SMILESCC1=NN(c2ccccc2)C(=O)C1=Cc1ccc(OC(=O)C2CCCN(S(=O)(=O)c3ccc(Cl)cc3)C2)cc1
InChIInChI=1S/C29H26ClN3O5S/c1-20-27(28(34)33(31-20)24-7-3-2-4-8-24)18-21-9-13-25(14-10-21)38-29(35)22-6-5-17-32(19-22)39(36,37)26-15-11-23(30)12-16-26/h2-4,7-16,18,22H,5-6,17,19H2,1H3
InChIKeyAIBPFGSPXNQXLG-UHFFFAOYSA-N
XLogP5.15
TPSA96.35 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500564.06
LogP ≤ 55.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_five_het_A(201)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Related Compounds

methyl (3S)-1-(4-chlorophenyl)sulfonylpiperidine-3-carboxylate
CID 52547987
[4-[(Z)-(3-methyl-5-oxo-1-phenylpyrazol-4-ylidene)methyl]phenyl] benzoate
CID 98063760
[4-(2,2-dicyanoethenyl)phenyl] 1-(4-acetamidophenyl)sulfonylpiperidine-3-carboxylate
CID 3250994
1-(benzenesulfonyl)-N-(4-chlorophenyl)piperidine-3-carboxamide
CID 16862471
1-(4-chlorophenyl)sulfonyl-N-methylpiperidine-3-carboxamide
CID 47140984
[4-(benzenesulfonyl)piperazin-1-yl]-[(3R)-1-(4-chlorophenyl)sulfonylpiperidin-3-yl]methanone
CID 100675172
[4-[(4-chlorophenyl)sulfonyl-methylamino]phenyl] 1-methylsulfonylpiperidine-3-carboxylate
CID 43043816
[4-(2,2-dicyanoethenyl)-2-methoxyphenyl] 1-(4-chlorophenyl)sulfonylpiperidine-3-carboxylate
CID 3255790
[4-(2,2-dicyanoethenyl)phenyl] 1-(4-chlorophenyl)sulfonylpiperidine-4-carboxylate
CID 3258391
methyl 1-(4-methoxyphenyl)sulfonylpiperidine-3-carboxylate
CID 78913202
N-(4-chlorophenyl)-1-(4-chlorophenyl)sulfonylpiperidine-3-carboxamide
CID 16862472
N'-benzoyl-1-(4-chlorophenyl)sulfonylpiperidine-3-carbohydrazide
CID 55511757

Frequently Asked Questions

What is the IUPAC name of [4-[(3-methyl-5-oxo-1-phenylpyrazol-4-ylidene)methyl]phenyl] 1-(4-chlorophenyl)sulfonylpiperidine-3-carboxylate?
The IUPAC name of [4-[(3-methyl-5-oxo-1-phenylpyrazol-4-ylidene)methyl]phenyl] 1-(4-chlorophenyl)sulfonylpiperidine-3-carboxylate (CID 3258390) is [4-[(3-methyl-5-oxo-1-phenylpyrazol-4-ylidene)methyl]phenyl] 1-(4-chlorophenyl)sulfonylpiperidine-3-carboxylate.
What is the SMILES notation for [4-[(3-methyl-5-oxo-1-phenylpyrazol-4-ylidene)methyl]phenyl] 1-(4-chlorophenyl)sulfonylpiperidine-3-carboxylate?
The canonical SMILES for [4-[(3-methyl-5-oxo-1-phenylpyrazol-4-ylidene)methyl]phenyl] 1-(4-chlorophenyl)sulfonylpiperidine-3-carboxylate is CC1=NN(c2ccccc2)C(=O)C1=Cc1ccc(OC(=O)C2CCCN(S(=O)(=O)c3ccc(Cl)cc3)C2)cc1.
What is the InChIKey of [4-[(3-methyl-5-oxo-1-phenylpyrazol-4-ylidene)methyl]phenyl] 1-(4-chlorophenyl)sulfonylpiperidine-3-carboxylate?
The InChIKey is AIBPFGSPXNQXLG-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H26ClN3O5S/c1-20-27(28(34)33(31-20)24-7-3-2-4-8-24)18-21-9-13-25(14-10-21)38-29(35)22-6-5-17-32(19-22)39(36,37)26-15-11-23(30)12-16-26/h2-4,7-16,18,22H,5-6,17,19H2,1H3.
What are the key properties of [4-[(3-methyl-5-oxo-1-phenylpyrazol-4-ylidene)methyl]phenyl] 1-(4-chlorophenyl)sulfonylpiperidine-3-carboxylate?
[4-[(3-methyl-5-oxo-1-phenylpyrazol-4-ylidene)methyl]phenyl] 1-(4-chlorophenyl)sulfonylpiperidine-3-carboxylate has a molecular weight of 564.06 g/mol, XLogP of 5.15, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(3-methyl-5-oxo-1-phenylpyrazol-4-ylidene)methyl]phenyl] 1-(4-chlorophenyl)sulfonylpiperidine-3-carboxylate is sourced from PubChem (CID 3258390), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).