[2-[(3S)-3-(3,4-dimethoxyphenyl)-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]-2-oxoethyl] (5R,7R)-3-chloroadamantane-1-carboxylate

C28H31ClN2O5S — CID 99846040

About [2-[(3S)-3-(3,4-dimethoxyphenyl)-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]-2-oxoethyl] (5R,7R)-3-chloroadamantane-1-carboxylate

[2-[(3S)-3-(3,4-dimethoxyphenyl)-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]-2-oxoethyl] (5R,7R)-3-chloroadamantane-1-carboxylate (PubChem CID 99846040) has the molecular formula C28H31ClN2O5S and a molecular weight of 543.09 g/mol. Its IUPAC name is [2-[(3S)-3-(3,4-dimethoxyphenyl)-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]-2-oxoethyl] (5R,7R)-3-chloroadamantane-1-carboxylate.

Molecular Properties

• Compound Name: [2-[(3S)-3-(3,4-dimethoxyphenyl)-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]-2-oxoethyl] (5R,7R)-3-chloroadamantane-1-carboxylate
• PubChem CID: 99846040
• Molecular Formula: C28H31ClN2O5S
• Molecular Weight: 543.09 g/mol
• Exact Mass: 542.16
• IUPAC Name: [2-[(3S)-3-(3,4-dimethoxyphenyl)-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]-2-oxoethyl] (5R,7R)-3-chloroadamantane-1-carboxylate
• SMILES: COc1ccc([C@@H]2CC(c3cccs3)=NN2C(=O)COC(=O)C23C[C@H]4C[C@@H](CC(Cl)(C4)C2)C3)cc1OC
• InChI: InChI=1S/C28H31ClN2O5S/c1-34-22-6-5-19(9-23(22)35-2)21-10-20(24-4-3-7-37-24)30-31(21)25(32)15-36-26(33)27-11-17-8-18(12-27)14-28(29,13-17)16-27/h3-7,9,17-18,21H,8,10-16H2,1-2H3/t17-,18-,21+,27?,28?/m1/s1
• InChIKey: SIRNTVLTMGWFHT-DJUQKTPFSA-N
• XLogP: 5.56
• TPSA: 77.43 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	543.09
LogP ≤ 5	5.56
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [2-[(3S)-3-(3,4-dimethoxyphenyl)-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]-2-oxoethyl] (5R,7R)-3-chloroadamantane-1-carboxylate?

The IUPAC name of [2-[(3S)-3-(3,4-dimethoxyphenyl)-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]-2-oxoethyl] (5R,7R)-3-chloroadamantane-1-carboxylate (CID 99846040) is [2-[(3S)-3-(3,4-dimethoxyphenyl)-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]-2-oxoethyl] (5R,7R)-3-chloroadamantane-1-carboxylate.

What is the SMILES notation for [2-[(3S)-3-(3,4-dimethoxyphenyl)-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]-2-oxoethyl] (5R,7R)-3-chloroadamantane-1-carboxylate?

The canonical SMILES for [2-[(3S)-3-(3,4-dimethoxyphenyl)-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]-2-oxoethyl] (5R,7R)-3-chloroadamantane-1-carboxylate is COc1ccc([C@@H]2CC(c3cccs3)=NN2C(=O)COC(=O)C23C[C@H]4C[C@@H](CC(Cl)(C4)C2)C3)cc1OC.

What is the InChIKey of [2-[(3S)-3-(3,4-dimethoxyphenyl)-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]-2-oxoethyl] (5R,7R)-3-chloroadamantane-1-carboxylate?

The InChIKey is SIRNTVLTMGWFHT-DJUQKTPFSA-N. The full InChI is InChI=1S/C28H31ClN2O5S/c1-34-22-6-5-19(9-23(22)35-2)21-10-20(24-4-3-7-37-24)30-31(21)25(32)15-36-26(33)27-11-17-8-18(12-27)14-28(29,13-17)16-27/h3-7,9,17-18,21H,8,10-16H2,1-2H3/t17-,18-,21+,27?,28?/m1/s1.

What are the key properties of [2-[(3S)-3-(3,4-dimethoxyphenyl)-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]-2-oxoethyl] (5R,7R)-3-chloroadamantane-1-carboxylate?

[2-[(3S)-3-(3,4-dimethoxyphenyl)-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]-2-oxoethyl] (5R,7R)-3-chloroadamantane-1-carboxylate has a molecular weight of 543.09 g/mol, XLogP of 5.56, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [2-[(3S)-3-(3,4-dimethoxyphenyl)-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]-2-oxoethyl] (5R,7R)-3-chloroadamantane-1-carboxylate is sourced from PubChem (CID 99846040), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).