ethyl 3-amino-1-(2-chlorobenzoyl)-5-methylsulfanylpyrazole-4-carboxylate

C14H14ClN3O3S — CID 3531798

IUPACethyl 3-amino-1-(2-chlorobenzoyl)-5-methylsulfanylpyrazole-4-carboxylate
SMILESCCOC(=O)c1c(N)nn(C(=O)c2ccccc2Cl)c1SC
InChIInChI=1S/C14H14ClN3O3S/c1-3-21-14(20)10-11(16)17-18(13(10)22-2)12(19)8-6-4-5-7-9(8)15/h4-7H,3H2,1-2H3,(H2,16,17)
InChIKeyWTQNNUQIEBRDOE-UHFFFAOYSA-N
MW339.80 g/mol
LogP2.71
Rot. Bonds4

About ethyl 3-amino-1-(2-chlorobenzoyl)-5-methylsulfanylpyrazole-4-carboxylate

ethyl 3-amino-1-(2-chlorobenzoyl)-5-methylsulfanylpyrazole-4-carboxylate (PubChem CID 3531798) has the molecular formula C14H14ClN3O3S and a molecular weight of 339.80 g/mol. Its IUPAC name is ethyl 3-amino-1-(2-chlorobenzoyl)-5-methylsulfanylpyrazole-4-carboxylate.

Molecular Properties

Compound Nameethyl 3-amino-1-(2-chlorobenzoyl)-5-methylsulfanylpyrazole-4-carboxylate
PubChem CID3531798
Molecular FormulaC14H14ClN3O3S
Molecular Weight339.80 g/mol
Exact Mass339.04
IUPAC Nameethyl 3-amino-1-(2-chlorobenzoyl)-5-methylsulfanylpyrazole-4-carboxylate
SMILESCCOC(=O)c1c(N)nn(C(=O)c2ccccc2Cl)c1SC
InChIInChI=1S/C14H14ClN3O3S/c1-3-21-14(20)10-11(16)17-18(13(10)22-2)12(19)8-6-4-5-7-9(8)15/h4-7H,3H2,1-2H3,(H2,16,17)
InChIKeyWTQNNUQIEBRDOE-UHFFFAOYSA-N
XLogP2.71
TPSA87.21 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.80
LogP ≤ 52.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

Ethyl 5-amino-1-(2-chlorobenzoyl)pyrazole-4-carboxylate
CID 2117492
Ethyl 5-amino-3-methylthio-1-(phenylcarbonyl)pyrazole-4-carboxylate
CID 2755394
Ethyl 1-[(4-chlorophenyl)carbonyl]-5-imino-3-methylthio-3-pyrazoline-4-carboxy late
CID 5216128
Ethyl 5-amino-3-methylsulfanyl-1-[4-(trifluoromethyl)benzoyl]pyrazole-4-carboxylate
CID 11595893
Ethyl 5-amino-3-methylthio-1-(2-phenylacetyl)pyrazole-4-carboxylate
CID 2755393
Ethyl 3-amino-1-(2-methylbenzoyl)-5-methylsulfanylpyrazole-4-carboxylate
CID 3401318
Ethyl 1-(2,2-dimethylpropanoyl)-3-[(4-chlorophenyl)methylthio]-5-imino-3-pyraz oline-4-carboxylate
CID 3509070
Ethyl 5-amino-1-(4-methylbenzoyl)-3-methylsulfanylpyrazole-4-carboxylate
CID 3525652
Ethyl 5-amino-1-benzoyl-3-methylsulfonylpyrazole-4-carboxylate
CID 3624020
Methyl 3-amino-5-methylsulfanyl-1-(2-phenylacetyl)pyrazole-4-carboxylate
CID 4118589
Ethyl 5-amino-1-benzoyl-3-(bromomethylsulfanyl)pyrazole-4-carboxylate
CID 4120655
Ethyl 3-amino-1-(4-bromobenzoyl)-5-methylsulfanylpyrazole-4-carboxylate
CID 4151305

Frequently Asked Questions

What is the IUPAC name of ethyl 3-amino-1-(2-chlorobenzoyl)-5-methylsulfanylpyrazole-4-carboxylate?
The IUPAC name of ethyl 3-amino-1-(2-chlorobenzoyl)-5-methylsulfanylpyrazole-4-carboxylate (CID 3531798) is ethyl 3-amino-1-(2-chlorobenzoyl)-5-methylsulfanylpyrazole-4-carboxylate.
What is the SMILES notation for ethyl 3-amino-1-(2-chlorobenzoyl)-5-methylsulfanylpyrazole-4-carboxylate?
The canonical SMILES for ethyl 3-amino-1-(2-chlorobenzoyl)-5-methylsulfanylpyrazole-4-carboxylate is CCOC(=O)c1c(N)nn(C(=O)c2ccccc2Cl)c1SC.
What is the InChIKey of ethyl 3-amino-1-(2-chlorobenzoyl)-5-methylsulfanylpyrazole-4-carboxylate?
The InChIKey is WTQNNUQIEBRDOE-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14ClN3O3S/c1-3-21-14(20)10-11(16)17-18(13(10)22-2)12(19)8-6-4-5-7-9(8)15/h4-7H,3H2,1-2H3,(H2,16,17).
What are the key properties of ethyl 3-amino-1-(2-chlorobenzoyl)-5-methylsulfanylpyrazole-4-carboxylate?
ethyl 3-amino-1-(2-chlorobenzoyl)-5-methylsulfanylpyrazole-4-carboxylate has a molecular weight of 339.80 g/mol, XLogP of 2.71, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-amino-1-(2-chlorobenzoyl)-5-methylsulfanylpyrazole-4-carboxylate is sourced from PubChem (CID 3531798), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).