ethyl 1-[(5-chloro-2-hydroxyphenyl)-methylsulfanylmethyl]-5-methylpyrazole-3-carboxylate

C15H17ClN2O3S — CID 163733441

IUPACethyl 1-[(5-chloro-2-hydroxyphenyl)-methylsulfanylmethyl]-5-methylpyrazole-3-carboxylate
SMILESCCOC(=O)c1cc(C)n(C(SC)c2cc(Cl)ccc2O)n1
InChIInChI=1S/C15H17ClN2O3S/c1-4-21-15(20)12-7-9(2)18(17-12)14(22-3)11-8-10(16)5-6-13(11)19/h5-8,14,19H,4H2,1-3H3
InChIKeyLBOXLPCWRJQYOA-UHFFFAOYSA-N
MW340.83 g/mol
LogP3.64
Rot. Bonds5

About ethyl 1-[(5-chloro-2-hydroxyphenyl)-methylsulfanylmethyl]-5-methylpyrazole-3-carboxylate

ethyl 1-[(5-chloro-2-hydroxyphenyl)-methylsulfanylmethyl]-5-methylpyrazole-3-carboxylate (PubChem CID 163733441) has the molecular formula C15H17ClN2O3S and a molecular weight of 340.83 g/mol. Its IUPAC name is ethyl 1-[(5-chloro-2-hydroxyphenyl)-methylsulfanylmethyl]-5-methylpyrazole-3-carboxylate.

Molecular Properties

Compound Nameethyl 1-[(5-chloro-2-hydroxyphenyl)-methylsulfanylmethyl]-5-methylpyrazole-3-carboxylate
PubChem CID163733441
Molecular FormulaC15H17ClN2O3S
Molecular Weight340.83 g/mol
Exact Mass340.06
IUPAC Nameethyl 1-[(5-chloro-2-hydroxyphenyl)-methylsulfanylmethyl]-5-methylpyrazole-3-carboxylate
SMILESCCOC(=O)c1cc(C)n(C(SC)c2cc(Cl)ccc2O)n1
InChIInChI=1S/C15H17ClN2O3S/c1-4-21-15(20)12-7-9(2)18(17-12)14(22-3)11-8-10(16)5-6-13(11)19/h5-8,14,19H,4H2,1-3H3
InChIKeyLBOXLPCWRJQYOA-UHFFFAOYSA-N
XLogP3.64
TPSA64.35 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.83
LogP ≤ 53.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl 1-[(5-chloro-2-hydroxyphenyl)-methylsulfanylmethyl]-5-methylpyrazole-3-carboxylate?
The IUPAC name of ethyl 1-[(5-chloro-2-hydroxyphenyl)-methylsulfanylmethyl]-5-methylpyrazole-3-carboxylate (CID 163733441) is ethyl 1-[(5-chloro-2-hydroxyphenyl)-methylsulfanylmethyl]-5-methylpyrazole-3-carboxylate.
What is the SMILES notation for ethyl 1-[(5-chloro-2-hydroxyphenyl)-methylsulfanylmethyl]-5-methylpyrazole-3-carboxylate?
The canonical SMILES for ethyl 1-[(5-chloro-2-hydroxyphenyl)-methylsulfanylmethyl]-5-methylpyrazole-3-carboxylate is CCOC(=O)c1cc(C)n(C(SC)c2cc(Cl)ccc2O)n1.
What is the InChIKey of ethyl 1-[(5-chloro-2-hydroxyphenyl)-methylsulfanylmethyl]-5-methylpyrazole-3-carboxylate?
The InChIKey is LBOXLPCWRJQYOA-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17ClN2O3S/c1-4-21-15(20)12-7-9(2)18(17-12)14(22-3)11-8-10(16)5-6-13(11)19/h5-8,14,19H,4H2,1-3H3.
What are the key properties of ethyl 1-[(5-chloro-2-hydroxyphenyl)-methylsulfanylmethyl]-5-methylpyrazole-3-carboxylate?
ethyl 1-[(5-chloro-2-hydroxyphenyl)-methylsulfanylmethyl]-5-methylpyrazole-3-carboxylate has a molecular weight of 340.83 g/mol, XLogP of 3.64, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-[(5-chloro-2-hydroxyphenyl)-methylsulfanylmethyl]-5-methylpyrazole-3-carboxylate is sourced from PubChem (CID 163733441), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).