ethyl 5-[(2-chlorophenyl)methylsulfanylmethyl]-1-methylpyrazole-4-carboxylate

C15H17ClN2O2S — CID 103288026

IUPACethyl 5-[(2-chlorophenyl)methylsulfanylmethyl]-1-methylpyrazole-4-carboxylate
SMILESCCOC(=O)c1cnn(C)c1CSCc1ccccc1Cl
InChIInChI=1S/C15H17ClN2O2S/c1-3-20-15(19)12-8-17-18(2)14(12)10-21-9-11-6-4-5-7-13(11)16/h4-8H,3,9-10H2,1-2H3
InChIKeyBLFHTHHCJGCICA-UHFFFAOYSA-N
MW324.83 g/mol
LogP3.68
Rot. Bonds6

About ethyl 5-[(2-chlorophenyl)methylsulfanylmethyl]-1-methylpyrazole-4-carboxylate

ethyl 5-[(2-chlorophenyl)methylsulfanylmethyl]-1-methylpyrazole-4-carboxylate (PubChem CID 103288026) has the molecular formula C15H17ClN2O2S and a molecular weight of 324.83 g/mol. Its IUPAC name is ethyl 5-[(2-chlorophenyl)methylsulfanylmethyl]-1-methylpyrazole-4-carboxylate.

Molecular Properties

Compound Nameethyl 5-[(2-chlorophenyl)methylsulfanylmethyl]-1-methylpyrazole-4-carboxylate
PubChem CID103288026
Molecular FormulaC15H17ClN2O2S
Molecular Weight324.83 g/mol
Exact Mass324.07
IUPAC Nameethyl 5-[(2-chlorophenyl)methylsulfanylmethyl]-1-methylpyrazole-4-carboxylate
SMILESCCOC(=O)c1cnn(C)c1CSCc1ccccc1Cl
InChIInChI=1S/C15H17ClN2O2S/c1-3-20-15(19)12-8-17-18(2)14(12)10-21-9-11-6-4-5-7-13(11)16/h4-8H,3,9-10H2,1-2H3
InChIKeyBLFHTHHCJGCICA-UHFFFAOYSA-N
XLogP3.68
TPSA44.12 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.83
LogP ≤ 53.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

ethyl 1-methyl-5-[(3-methylphenyl)methylsulfanylmethyl]pyrazole-4-carboxylate
CID 116630037
ethyl 5-[(2-chlorophenyl)sulfinylmethyl]-1-methylpyrazole-4-carboxylate
CID 116632491
ethyl 1-methyl-5-(pyrimidin-2-ylsulfanylmethyl)pyrazole-4-carboxylate
CID 116629915
ethyl 5-[(2-ethylanilino)methyl]-1-methylpyrazole-4-carboxylate
CID 116630673
ethyl 5-[(4-hydroxyphenyl)sulfanylmethyl]-1-methylpyrazole-4-carboxylate
CID 116629973
ethyl 1-methyl-5-[(2-methylfuran-3-yl)sulfanylmethyl]pyrazole-4-carboxylate
CID 107779086
ethyl 5-[(2-amino-5-methylphenyl)sulfanylmethyl]-1-methylpyrazole-4-carboxylate
CID 116630100
ethyl 2-[(2-chlorophenyl)methylsulfanyl]-1-ethyl-6-oxopyrimidine-5-carboxylate
CID 7748770
ethyl 5-[(5-amino-4-methyl-1,2,4-triazol-3-yl)sulfanylmethyl]-1-methylpyrazole-4-carboxylate
CID 116630019
ethyl 5-[(3-ethylpentan-3-ylamino)methyl]-1-methylpyrazole-4-carboxylate
CID 116631277
ethyl 5-[(3,5-dichlorophenoxy)methyl]-1-methylpyrazole-4-carboxylate
CID 116629715
ethyl 3-amino-2-[(2-chlorophenyl)methylsulfanyl]pyridine-4-carboxylate
CID 103289167

Frequently Asked Questions

What is the IUPAC name of ethyl 5-[(2-chlorophenyl)methylsulfanylmethyl]-1-methylpyrazole-4-carboxylate?
The IUPAC name of ethyl 5-[(2-chlorophenyl)methylsulfanylmethyl]-1-methylpyrazole-4-carboxylate (CID 103288026) is ethyl 5-[(2-chlorophenyl)methylsulfanylmethyl]-1-methylpyrazole-4-carboxylate.
What is the SMILES notation for ethyl 5-[(2-chlorophenyl)methylsulfanylmethyl]-1-methylpyrazole-4-carboxylate?
The canonical SMILES for ethyl 5-[(2-chlorophenyl)methylsulfanylmethyl]-1-methylpyrazole-4-carboxylate is CCOC(=O)c1cnn(C)c1CSCc1ccccc1Cl.
What is the InChIKey of ethyl 5-[(2-chlorophenyl)methylsulfanylmethyl]-1-methylpyrazole-4-carboxylate?
The InChIKey is BLFHTHHCJGCICA-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17ClN2O2S/c1-3-20-15(19)12-8-17-18(2)14(12)10-21-9-11-6-4-5-7-13(11)16/h4-8H,3,9-10H2,1-2H3.
What are the key properties of ethyl 5-[(2-chlorophenyl)methylsulfanylmethyl]-1-methylpyrazole-4-carboxylate?
ethyl 5-[(2-chlorophenyl)methylsulfanylmethyl]-1-methylpyrazole-4-carboxylate has a molecular weight of 324.83 g/mol, XLogP of 3.68, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-[(2-chlorophenyl)methylsulfanylmethyl]-1-methylpyrazole-4-carboxylate is sourced from PubChem (CID 103288026), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).