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

C14H15ClN2O3S — CID 116632491

IUPACethyl 5-[(2-chlorophenyl)sulfinylmethyl]-1-methylpyrazole-4-carboxylate
SMILESCCOC(=O)c1cnn(C)c1CS(=O)c1ccccc1Cl
InChIInChI=1S/C14H15ClN2O3S/c1-3-20-14(18)10-8-16-17(2)12(10)9-21(19)13-7-5-4-6-11(13)15/h4-8H,3,9H2,1-2H3
InChIKeyGQJXGBAIGBQKOG-UHFFFAOYSA-N
MW326.81 g/mol
LogP2.56
Rot. Bonds5

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

ethyl 5-[(2-chlorophenyl)sulfinylmethyl]-1-methylpyrazole-4-carboxylate (PubChem CID 116632491) has the molecular formula C14H15ClN2O3S and a molecular weight of 326.81 g/mol. Its IUPAC name is ethyl 5-[(2-chlorophenyl)sulfinylmethyl]-1-methylpyrazole-4-carboxylate.

Molecular Properties

Compound Nameethyl 5-[(2-chlorophenyl)sulfinylmethyl]-1-methylpyrazole-4-carboxylate
PubChem CID116632491
Molecular FormulaC14H15ClN2O3S
Molecular Weight326.81 g/mol
Exact Mass326.05
IUPAC Nameethyl 5-[(2-chlorophenyl)sulfinylmethyl]-1-methylpyrazole-4-carboxylate
SMILESCCOC(=O)c1cnn(C)c1CS(=O)c1ccccc1Cl
InChIInChI=1S/C14H15ClN2O3S/c1-3-20-14(18)10-8-16-17(2)12(10)9-21(19)13-7-5-4-6-11(13)15/h4-8H,3,9H2,1-2H3
InChIKeyGQJXGBAIGBQKOG-UHFFFAOYSA-N
XLogP2.56
TPSA61.19 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.81
LogP ≤ 52.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

ethyl 1-methyl-5-[(4-methylphenyl)sulfinylmethyl]pyrazole-4-carboxylate
CID 116632493
ethyl 5-[(2-chlorophenyl)methylsulfanylmethyl]-1-methylpyrazole-4-carboxylate
CID 103288026
ethyl 1-methyl-5-(3-methylbutan-2-ylsulfinylmethyl)pyrazole-4-carboxylate
CID 107753290
5-[(2-bromophenyl)sulfinylmethyl]-1-methylpyrazole-4-carboxylic acid
CID 116632519
ethyl 5-[(2-ethylanilino)methyl]-1-methylpyrazole-4-carboxylate
CID 116630673
ethyl 5-[(3,5-dichlorophenoxy)methyl]-1-methylpyrazole-4-carboxylate
CID 116629715
ethyl 1-methyl-5-(pyridin-3-yloxymethyl)pyrazole-4-carboxylate
CID 116629743
ethyl 1-methyl-5-[[methyl(thiophen-2-ylmethyl)amino]methyl]pyrazole-4-carboxylate
CID 116631787
ethyl 5-[(4-iodophenoxy)methyl]-1-methylpyrazole-4-carboxylate
CID 116629673
ethyl 5-[(2-fluoro-3-methylphenoxy)methyl]-1-methylpyrazole-4-carboxylate
CID 107655048
ethyl 5-amino-1-(2-chlorophenyl)pyrazole-4-carboxylate
CID 3376846
ethyl 5-[(3-ethylpentan-3-ylamino)methyl]-1-methylpyrazole-4-carboxylate
CID 116631277

Frequently Asked Questions

What is the IUPAC name of ethyl 5-[(2-chlorophenyl)sulfinylmethyl]-1-methylpyrazole-4-carboxylate?
The IUPAC name of ethyl 5-[(2-chlorophenyl)sulfinylmethyl]-1-methylpyrazole-4-carboxylate (CID 116632491) is ethyl 5-[(2-chlorophenyl)sulfinylmethyl]-1-methylpyrazole-4-carboxylate.
What is the SMILES notation for ethyl 5-[(2-chlorophenyl)sulfinylmethyl]-1-methylpyrazole-4-carboxylate?
The canonical SMILES for ethyl 5-[(2-chlorophenyl)sulfinylmethyl]-1-methylpyrazole-4-carboxylate is CCOC(=O)c1cnn(C)c1CS(=O)c1ccccc1Cl.
What is the InChIKey of ethyl 5-[(2-chlorophenyl)sulfinylmethyl]-1-methylpyrazole-4-carboxylate?
The InChIKey is GQJXGBAIGBQKOG-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15ClN2O3S/c1-3-20-14(18)10-8-16-17(2)12(10)9-21(19)13-7-5-4-6-11(13)15/h4-8H,3,9H2,1-2H3.
What are the key properties of ethyl 5-[(2-chlorophenyl)sulfinylmethyl]-1-methylpyrazole-4-carboxylate?
ethyl 5-[(2-chlorophenyl)sulfinylmethyl]-1-methylpyrazole-4-carboxylate has a molecular weight of 326.81 g/mol, XLogP of 2.56, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-[(2-chlorophenyl)sulfinylmethyl]-1-methylpyrazole-4-carboxylate is sourced from PubChem (CID 116632491), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).