1-tert-butyl-3-carboxy-4-[[1-(2-chlorophenyl)-5-[5-(3-methylsulfonylphenyl)thiophen-2-yl]pyrazol-3-yl]methyl]-3-methylpiperazin-1-ium-1-carboxylate

C32H35ClN4O6S2 — CID 173101320

IUPAC1-tert-butyl-3-carboxy-4-[[1-(2-chlorophenyl)-5-[5-(3-methylsulfonylphenyl)thiophen-2-yl]pyrazol-3-yl]methyl]-3-methylpiperazin-1-ium-1-carboxylate
SMILESCC1(C(=O)O)C[N+](C(=O)[O-])(C(C)(C)C)CCN1Cc1cc(-c2ccc(-c3cccc(S(C)(=O)=O)c3)s2)n(-c2ccccc2Cl)n1
InChIInChI=1S/C32H35ClN4O6S2/c1-31(2,3)37(30(40)41)16-15-35(32(4,20-37)29(38)39)19-22-18-26(36(34-22)25-12-7-6-11-24(25)33)28-14-13-27(44-28)21-9-8-10-23(17-21)45(5,42)43/h6-14,17-18H,15-16,19-20H2,1-5H3,(H-,38,39,40,41)
InChIKeyHGSCLUKJXATXNN-UHFFFAOYSA-N
MW671.24 g/mol
LogP4.94
Rot. Bonds7

About 1-tert-butyl-3-carboxy-4-[[1-(2-chlorophenyl)-5-[5-(3-methylsulfonylphenyl)thiophen-2-yl]pyrazol-3-yl]methyl]-3-methylpiperazin-1-ium-1-carboxylate

1-tert-butyl-3-carboxy-4-[[1-(2-chlorophenyl)-5-[5-(3-methylsulfonylphenyl)thiophen-2-yl]pyrazol-3-yl]methyl]-3-methylpiperazin-1-ium-1-carboxylate (PubChem CID 173101320) has the molecular formula C32H35ClN4O6S2 and a molecular weight of 671.24 g/mol. Its IUPAC name is 1-tert-butyl-3-carboxy-4-[[1-(2-chlorophenyl)-5-[5-(3-methylsulfonylphenyl)thiophen-2-yl]pyrazol-3-yl]methyl]-3-methylpiperazin-1-ium-1-carboxylate.

Molecular Properties

Compound Name1-tert-butyl-3-carboxy-4-[[1-(2-chlorophenyl)-5-[5-(3-methylsulfonylphenyl)thiophen-2-yl]pyrazol-3-yl]methyl]-3-methylpiperazin-1-ium-1-carboxylate
PubChem CID173101320
Molecular FormulaC32H35ClN4O6S2
Molecular Weight671.24 g/mol
Exact Mass670.17
IUPAC Name1-tert-butyl-3-carboxy-4-[[1-(2-chlorophenyl)-5-[5-(3-methylsulfonylphenyl)thiophen-2-yl]pyrazol-3-yl]methyl]-3-methylpiperazin-1-ium-1-carboxylate
SMILESCC1(C(=O)O)C[N+](C(=O)[O-])(C(C)(C)C)CCN1Cc1cc(-c2ccc(-c3cccc(S(C)(=O)=O)c3)s2)n(-c2ccccc2Cl)n1
InChIInChI=1S/C32H35ClN4O6S2/c1-31(2,3)37(30(40)41)16-15-35(32(4,20-37)29(38)39)19-22-18-26(36(34-22)25-12-7-6-11-24(25)33)28-14-13-27(44-28)21-9-8-10-23(17-21)45(5,42)43/h6-14,17-18H,15-16,19-20H2,1-5H3,(H-,38,39,40,41)
InChIKeyHGSCLUKJXATXNN-UHFFFAOYSA-N
XLogP4.94
TPSA132.63 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms45
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500671.24
LogP ≤ 54.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-tert-butyl-3-carboxy-4-[[1-(2-chlorophenyl)-5-[5-(3-methylsulfonylphenyl)thiophen-2-yl]pyrazol-3-yl]methyl]-3-methylpiperazin-1-ium-1-carboxylate?
The IUPAC name of 1-tert-butyl-3-carboxy-4-[[1-(2-chlorophenyl)-5-[5-(3-methylsulfonylphenyl)thiophen-2-yl]pyrazol-3-yl]methyl]-3-methylpiperazin-1-ium-1-carboxylate (CID 173101320) is 1-tert-butyl-3-carboxy-4-[[1-(2-chlorophenyl)-5-[5-(3-methylsulfonylphenyl)thiophen-2-yl]pyrazol-3-yl]methyl]-3-methylpiperazin-1-ium-1-carboxylate.
What is the SMILES notation for 1-tert-butyl-3-carboxy-4-[[1-(2-chlorophenyl)-5-[5-(3-methylsulfonylphenyl)thiophen-2-yl]pyrazol-3-yl]methyl]-3-methylpiperazin-1-ium-1-carboxylate?
The canonical SMILES for 1-tert-butyl-3-carboxy-4-[[1-(2-chlorophenyl)-5-[5-(3-methylsulfonylphenyl)thiophen-2-yl]pyrazol-3-yl]methyl]-3-methylpiperazin-1-ium-1-carboxylate is CC1(C(=O)O)C[N+](C(=O)[O-])(C(C)(C)C)CCN1Cc1cc(-c2ccc(-c3cccc(S(C)(=O)=O)c3)s2)n(-c2ccccc2Cl)n1.
What is the InChIKey of 1-tert-butyl-3-carboxy-4-[[1-(2-chlorophenyl)-5-[5-(3-methylsulfonylphenyl)thiophen-2-yl]pyrazol-3-yl]methyl]-3-methylpiperazin-1-ium-1-carboxylate?
The InChIKey is HGSCLUKJXATXNN-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H35ClN4O6S2/c1-31(2,3)37(30(40)41)16-15-35(32(4,20-37)29(38)39)19-22-18-26(36(34-22)25-12-7-6-11-24(25)33)28-14-13-27(44-28)21-9-8-10-23(17-21)45(5,42)43/h6-14,17-18H,15-16,19-20H2,1-5H3,(H-,38,39,40,41).
What are the key properties of 1-tert-butyl-3-carboxy-4-[[1-(2-chlorophenyl)-5-[5-(3-methylsulfonylphenyl)thiophen-2-yl]pyrazol-3-yl]methyl]-3-methylpiperazin-1-ium-1-carboxylate?
1-tert-butyl-3-carboxy-4-[[1-(2-chlorophenyl)-5-[5-(3-methylsulfonylphenyl)thiophen-2-yl]pyrazol-3-yl]methyl]-3-methylpiperazin-1-ium-1-carboxylate has a molecular weight of 671.24 g/mol, XLogP of 4.94, 7 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-tert-butyl-3-carboxy-4-[[1-(2-chlorophenyl)-5-[5-(3-methylsulfonylphenyl)thiophen-2-yl]pyrazol-3-yl]methyl]-3-methylpiperazin-1-ium-1-carboxylate is sourced from PubChem (CID 173101320), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).