ethyl 2-(3-chloro-2-pyridinyl)-5-methylsulfonyloxy-3,4-dihydropyrazole-3-carboxylate

C12H14ClN3O5S — CID 166154467

IUPACethyl 2-(3-chloro-2-pyridinyl)-5-methylsulfonyloxy-3,4-dihydropyrazole-3-carboxylate
SMILESCCOC(=O)C1CC(OS(C)(=O)=O)=NN1c1ncccc1Cl
InChIInChI=1S/C12H14ClN3O5S/c1-3-20-12(17)9-7-10(21-22(2,18)19)15-16(9)11-8(13)5-4-6-14-11/h4-6,9H,3,7H2,1-2H3
InChIKeyOVRLVAYMAXMJOS-UHFFFAOYSA-N
MW347.78 g/mol
LogP1.17
Rot. Bonds4

About ethyl 2-(3-chloro-2-pyridinyl)-5-methylsulfonyloxy-3,4-dihydropyrazole-3-carboxylate

ethyl 2-(3-chloro-2-pyridinyl)-5-methylsulfonyloxy-3,4-dihydropyrazole-3-carboxylate (PubChem CID 166154467) has the molecular formula C12H14ClN3O5S and a molecular weight of 347.78 g/mol. Its IUPAC name is ethyl 2-(3-chloro-2-pyridinyl)-5-methylsulfonyloxy-3,4-dihydropyrazole-3-carboxylate.

Molecular Properties

Compound Nameethyl 2-(3-chloro-2-pyridinyl)-5-methylsulfonyloxy-3,4-dihydropyrazole-3-carboxylate
PubChem CID166154467
Molecular FormulaC12H14ClN3O5S
Molecular Weight347.78 g/mol
Exact Mass347.03
IUPAC Nameethyl 2-(3-chloro-2-pyridinyl)-5-methylsulfonyloxy-3,4-dihydropyrazole-3-carboxylate
SMILESCCOC(=O)C1CC(OS(C)(=O)=O)=NN1c1ncccc1Cl
InChIInChI=1S/C12H14ClN3O5S/c1-3-20-12(17)9-7-10(21-22(2,18)19)15-16(9)11-8(13)5-4-6-14-11/h4-6,9H,3,7H2,1-2H3
InChIKeyOVRLVAYMAXMJOS-UHFFFAOYSA-N
XLogP1.17
TPSA98.16 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.78
LogP ≤ 51.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-(3-chloro-2-pyridinyl)-5-methylsulfonyloxy-3,4-dihydropyrazole-3-carboxylate?
The IUPAC name of ethyl 2-(3-chloro-2-pyridinyl)-5-methylsulfonyloxy-3,4-dihydropyrazole-3-carboxylate (CID 166154467) is ethyl 2-(3-chloro-2-pyridinyl)-5-methylsulfonyloxy-3,4-dihydropyrazole-3-carboxylate.
What is the SMILES notation for ethyl 2-(3-chloro-2-pyridinyl)-5-methylsulfonyloxy-3,4-dihydropyrazole-3-carboxylate?
The canonical SMILES for ethyl 2-(3-chloro-2-pyridinyl)-5-methylsulfonyloxy-3,4-dihydropyrazole-3-carboxylate is CCOC(=O)C1CC(OS(C)(=O)=O)=NN1c1ncccc1Cl.
What is the InChIKey of ethyl 2-(3-chloro-2-pyridinyl)-5-methylsulfonyloxy-3,4-dihydropyrazole-3-carboxylate?
The InChIKey is OVRLVAYMAXMJOS-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14ClN3O5S/c1-3-20-12(17)9-7-10(21-22(2,18)19)15-16(9)11-8(13)5-4-6-14-11/h4-6,9H,3,7H2,1-2H3.
What are the key properties of ethyl 2-(3-chloro-2-pyridinyl)-5-methylsulfonyloxy-3,4-dihydropyrazole-3-carboxylate?
ethyl 2-(3-chloro-2-pyridinyl)-5-methylsulfonyloxy-3,4-dihydropyrazole-3-carboxylate has a molecular weight of 347.78 g/mol, XLogP of 1.17, 4 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(3-chloro-2-pyridinyl)-5-methylsulfonyloxy-3,4-dihydropyrazole-3-carboxylate is sourced from PubChem (CID 166154467), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).