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

C14H14ClN3O3S — CID 5216128

IUPACethyl 5-amino-1-(4-chlorobenzoyl)-3-methylsulfanylpyrazole-4-carboxylate
SMILESCCOC(=O)c1c(SC)nn(C(=O)c2ccc(Cl)cc2)c1N
InChIInChI=1S/C14H14ClN3O3S/c1-3-21-14(20)10-11(16)18(17-12(10)22-2)13(19)8-4-6-9(15)7-5-8/h4-7H,3,16H2,1-2H3
InChIKeyMHTLUZMZRVOUKL-UHFFFAOYSA-N
MW339.80 g/mol
LogP2.71
Rot. Bonds4

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

ethyl 5-amino-1-(4-chlorobenzoyl)-3-methylsulfanylpyrazole-4-carboxylate (PubChem CID 5216128) has the molecular formula C14H14ClN3O3S and a molecular weight of 339.80 g/mol. Its IUPAC name is ethyl 5-amino-1-(4-chlorobenzoyl)-3-methylsulfanylpyrazole-4-carboxylate.

Molecular Properties

Compound Nameethyl 5-amino-1-(4-chlorobenzoyl)-3-methylsulfanylpyrazole-4-carboxylate
PubChem CID5216128
Molecular FormulaC14H14ClN3O3S
Molecular Weight339.80 g/mol
Exact Mass339.04
IUPAC Nameethyl 5-amino-1-(4-chlorobenzoyl)-3-methylsulfanylpyrazole-4-carboxylate
SMILESCCOC(=O)c1c(SC)nn(C(=O)c2ccc(Cl)cc2)c1N
InChIInChI=1S/C14H14ClN3O3S/c1-3-21-14(20)10-11(16)18(17-12(10)22-2)13(19)8-4-6-9(15)7-5-8/h4-7H,3,16H2,1-2H3
InChIKeyMHTLUZMZRVOUKL-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 5-amino-1-(7-chloro-3-methyl-4-oxoquinazolin-2-yl)-3-methylsulfanylpyrazole-4-carboxylate
CID 14743111
Ethyl 5-amino-1-(7-chloro-3-ethyl-4-oxoquinazolin-2-yl)-3-methylsulfanylpyrazole-4-carboxylate
CID 14743116
Ethyl 5-amino-3-methylsulfanyl-1-[4-(trifluoromethyl)benzoyl]pyrazole-4-carboxylate
CID 11595893
ethyl 3-amino-5-[(4-chlorobenzoyl)amino]-1H-pyrazole-4-carboxylate
CID 1207981
ethyl 5-amino-1-(2,4-dichlorobenzoyl)-1H-pyrazole-4-carboxylate
CID 1481364
Ethyl 5-amino-3-methylthio-1-(2-phenylacetyl)pyrazole-4-carboxylate
CID 2755393
Ethyl 3-methylthio-5-(phenylcarbonylamino)pyrazole-4-carboxylate
CID 3371065
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

Frequently Asked Questions

What is the IUPAC name of ethyl 5-amino-1-(4-chlorobenzoyl)-3-methylsulfanylpyrazole-4-carboxylate?
The IUPAC name of ethyl 5-amino-1-(4-chlorobenzoyl)-3-methylsulfanylpyrazole-4-carboxylate (CID 5216128) is ethyl 5-amino-1-(4-chlorobenzoyl)-3-methylsulfanylpyrazole-4-carboxylate.
What is the SMILES notation for ethyl 5-amino-1-(4-chlorobenzoyl)-3-methylsulfanylpyrazole-4-carboxylate?
The canonical SMILES for ethyl 5-amino-1-(4-chlorobenzoyl)-3-methylsulfanylpyrazole-4-carboxylate is CCOC(=O)c1c(SC)nn(C(=O)c2ccc(Cl)cc2)c1N.
What is the InChIKey of ethyl 5-amino-1-(4-chlorobenzoyl)-3-methylsulfanylpyrazole-4-carboxylate?
The InChIKey is MHTLUZMZRVOUKL-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14ClN3O3S/c1-3-21-14(20)10-11(16)18(17-12(10)22-2)13(19)8-4-6-9(15)7-5-8/h4-7H,3,16H2,1-2H3.
What are the key properties of ethyl 5-amino-1-(4-chlorobenzoyl)-3-methylsulfanylpyrazole-4-carboxylate?
ethyl 5-amino-1-(4-chlorobenzoyl)-3-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 5-amino-1-(4-chlorobenzoyl)-3-methylsulfanylpyrazole-4-carboxylate is sourced from PubChem (CID 5216128), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).