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

C15H17N3O3S — CID 3525652

IUPACethyl 5-amino-1-(4-methylbenzoyl)-3-methylsulfanylpyrazole-4-carboxylate
SMILESCCOC(=O)c1c(SC)nn(C(=O)c2ccc(C)cc2)c1N
InChIInChI=1S/C15H17N3O3S/c1-4-21-15(20)11-12(16)18(17-13(11)22-3)14(19)10-7-5-9(2)6-8-10/h5-8H,4,16H2,1-3H3
InChIKeyOTKJBPGAQLCFFW-UHFFFAOYSA-N
MW319.39 g/mol
LogP2.36
Rot. Bonds4

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

ethyl 5-amino-1-(4-methylbenzoyl)-3-methylsulfanylpyrazole-4-carboxylate (PubChem CID 3525652) has the molecular formula C15H17N3O3S and a molecular weight of 319.39 g/mol. Its IUPAC name is ethyl 5-amino-1-(4-methylbenzoyl)-3-methylsulfanylpyrazole-4-carboxylate.

Molecular Properties

Compound Nameethyl 5-amino-1-(4-methylbenzoyl)-3-methylsulfanylpyrazole-4-carboxylate
PubChem CID3525652
Molecular FormulaC15H17N3O3S
Molecular Weight319.39 g/mol
Exact Mass319.10
IUPAC Nameethyl 5-amino-1-(4-methylbenzoyl)-3-methylsulfanylpyrazole-4-carboxylate
SMILESCCOC(=O)c1c(SC)nn(C(=O)c2ccc(C)cc2)c1N
InChIInChI=1S/C15H17N3O3S/c1-4-21-15(20)11-12(16)18(17-13(11)22-3)14(19)10-7-5-9(2)6-8-10/h5-8H,4,16H2,1-3H3
InChIKeyOTKJBPGAQLCFFW-UHFFFAOYSA-N
XLogP2.36
TPSA87.21 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.39
LogP ≤ 52.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

Ethyl 5-amino-1-benzoylpyrazole-4-carboxylate
CID 801218
Ethyl 5-amino-1-[(4-methoxyphenyl)carbonyl]-3-methylthiopyrazole-4-carboxylate
CID 2755389
Ethyl 5-amino-3-methylthio-1-[(4-nitrophenyl)carbonyl]pyrazole-4-carboxylate
CID 2755391
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-1-[4-(trifluoromethyl)benzoyl]pyrazole-4-carboxylate
CID 2814970
Ethyl 5-benzamido-3-methylsulfanyl-1-phenylpyrazole-4-carboxylate
CID 71608206
Ethyl 5-amino-3-methylsulfanyl-1-[4-(trifluoromethyl)benzoyl]pyrazole-4-carboxylate
CID 11595893
Ethyl 5-amino-3-methylsulfanyl-1-[2-nitro-4-(trifluoromethyl)benzoyl]pyrazole-4-carboxylate
CID 11718664
Ethyl 5-amino-1-[(4-fluorophenyl)methyl]-3-methylsulfanylpyrazole-4-carboxylate
CID 80486327
Ethyl 5-amino-1-[(3-fluorophenyl)methyl]-3-methylsulfanylpyrazole-4-carboxylate
CID 80486361
5-amino-1-benzoyl-3-(methylsulfanyl)-1H-pyrazole-4-carbonitrile
CID 1235318

Frequently Asked Questions

What is the IUPAC name of ethyl 5-amino-1-(4-methylbenzoyl)-3-methylsulfanylpyrazole-4-carboxylate?
The IUPAC name of ethyl 5-amino-1-(4-methylbenzoyl)-3-methylsulfanylpyrazole-4-carboxylate (CID 3525652) is ethyl 5-amino-1-(4-methylbenzoyl)-3-methylsulfanylpyrazole-4-carboxylate.
What is the SMILES notation for ethyl 5-amino-1-(4-methylbenzoyl)-3-methylsulfanylpyrazole-4-carboxylate?
The canonical SMILES for ethyl 5-amino-1-(4-methylbenzoyl)-3-methylsulfanylpyrazole-4-carboxylate is CCOC(=O)c1c(SC)nn(C(=O)c2ccc(C)cc2)c1N.
What is the InChIKey of ethyl 5-amino-1-(4-methylbenzoyl)-3-methylsulfanylpyrazole-4-carboxylate?
The InChIKey is OTKJBPGAQLCFFW-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17N3O3S/c1-4-21-15(20)11-12(16)18(17-13(11)22-3)14(19)10-7-5-9(2)6-8-10/h5-8H,4,16H2,1-3H3.
What are the key properties of ethyl 5-amino-1-(4-methylbenzoyl)-3-methylsulfanylpyrazole-4-carboxylate?
ethyl 5-amino-1-(4-methylbenzoyl)-3-methylsulfanylpyrazole-4-carboxylate has a molecular weight of 319.39 g/mol, XLogP of 2.36, 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-methylbenzoyl)-3-methylsulfanylpyrazole-4-carboxylate is sourced from PubChem (CID 3525652), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).