ethyl 1-(3-chloro-2-pyridinyl)-3-(methylsulfanylmethyl)pyrazole-5-carboxylate

C13H14ClN3O2S — CID 139231718

IUPACethyl 1-(3-chloro-2-pyridinyl)-3-(methylsulfanylmethyl)pyrazole-5-carboxylate
SMILESCCOC(=O)c1cc(CSC)nn1-c1ncccc1Cl
InChIInChI=1S/C13H14ClN3O2S/c1-3-19-13(18)11-7-9(8-20-2)16-17(11)12-10(14)5-4-6-15-12/h4-7H,3,8H2,1-2H3
InChIKeyWUIBJBTUVZOYEP-UHFFFAOYSA-N
MW311.79 g/mol
LogP2.96
Rot. Bonds5

About ethyl 1-(3-chloro-2-pyridinyl)-3-(methylsulfanylmethyl)pyrazole-5-carboxylate

ethyl 1-(3-chloro-2-pyridinyl)-3-(methylsulfanylmethyl)pyrazole-5-carboxylate (PubChem CID 139231718) has the molecular formula C13H14ClN3O2S and a molecular weight of 311.79 g/mol. Its IUPAC name is ethyl 1-(3-chloro-2-pyridinyl)-3-(methylsulfanylmethyl)pyrazole-5-carboxylate.

Molecular Properties

Compound Nameethyl 1-(3-chloro-2-pyridinyl)-3-(methylsulfanylmethyl)pyrazole-5-carboxylate
PubChem CID139231718
Molecular FormulaC13H14ClN3O2S
Molecular Weight311.79 g/mol
Exact Mass311.05
IUPAC Nameethyl 1-(3-chloro-2-pyridinyl)-3-(methylsulfanylmethyl)pyrazole-5-carboxylate
SMILESCCOC(=O)c1cc(CSC)nn1-c1ncccc1Cl
InChIInChI=1S/C13H14ClN3O2S/c1-3-19-13(18)11-7-9(8-20-2)16-17(11)12-10(14)5-4-6-15-12/h4-7H,3,8H2,1-2H3
InChIKeyWUIBJBTUVZOYEP-UHFFFAOYSA-N
XLogP2.96
TPSA57.01 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.79
LogP ≤ 52.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of ethyl 1-(3-chloro-2-pyridinyl)-3-(methylsulfanylmethyl)pyrazole-5-carboxylate?
The IUPAC name of ethyl 1-(3-chloro-2-pyridinyl)-3-(methylsulfanylmethyl)pyrazole-5-carboxylate (CID 139231718) is ethyl 1-(3-chloro-2-pyridinyl)-3-(methylsulfanylmethyl)pyrazole-5-carboxylate.
What is the SMILES notation for ethyl 1-(3-chloro-2-pyridinyl)-3-(methylsulfanylmethyl)pyrazole-5-carboxylate?
The canonical SMILES for ethyl 1-(3-chloro-2-pyridinyl)-3-(methylsulfanylmethyl)pyrazole-5-carboxylate is CCOC(=O)c1cc(CSC)nn1-c1ncccc1Cl.
What is the InChIKey of ethyl 1-(3-chloro-2-pyridinyl)-3-(methylsulfanylmethyl)pyrazole-5-carboxylate?
The InChIKey is WUIBJBTUVZOYEP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14ClN3O2S/c1-3-19-13(18)11-7-9(8-20-2)16-17(11)12-10(14)5-4-6-15-12/h4-7H,3,8H2,1-2H3.
What are the key properties of ethyl 1-(3-chloro-2-pyridinyl)-3-(methylsulfanylmethyl)pyrazole-5-carboxylate?
ethyl 1-(3-chloro-2-pyridinyl)-3-(methylsulfanylmethyl)pyrazole-5-carboxylate has a molecular weight of 311.79 g/mol, XLogP of 2.96, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-(3-chloro-2-pyridinyl)-3-(methylsulfanylmethyl)pyrazole-5-carboxylate is sourced from PubChem (CID 139231718), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).