ethyl 5-amino-1-benzoyl-3-methylsulfanylpyrazole-4-carboxylate

C14H15N3O3S — CID 2755394

IUPACethyl 5-amino-1-benzoyl-3-methylsulfanylpyrazole-4-carboxylate
SMILESCCOC(=O)c1c(SC)nn(C(=O)c2ccccc2)c1N
InChIInChI=1S/C14H15N3O3S/c1-3-20-14(19)10-11(15)17(16-12(10)21-2)13(18)9-7-5-4-6-8-9/h4-8H,3,15H2,1-2H3
InChIKeyQGAXCECQXSSMAI-UHFFFAOYSA-N
MW305.36 g/mol
LogP2.05
Rot. Bonds4

About ethyl 5-amino-1-benzoyl-3-methylsulfanylpyrazole-4-carboxylate

ethyl 5-amino-1-benzoyl-3-methylsulfanylpyrazole-4-carboxylate (PubChem CID 2755394) has the molecular formula C14H15N3O3S and a molecular weight of 305.36 g/mol. Its IUPAC name is ethyl 5-amino-1-benzoyl-3-methylsulfanylpyrazole-4-carboxylate.

Molecular Properties

Compound Nameethyl 5-amino-1-benzoyl-3-methylsulfanylpyrazole-4-carboxylate
PubChem CID2755394
Molecular FormulaC14H15N3O3S
Molecular Weight305.36 g/mol
Exact Mass305.08
IUPAC Nameethyl 5-amino-1-benzoyl-3-methylsulfanylpyrazole-4-carboxylate
SMILESCCOC(=O)c1c(SC)nn(C(=O)c2ccccc2)c1N
InChIInChI=1S/C14H15N3O3S/c1-3-20-14(19)10-11(15)17(16-12(10)21-2)13(18)9-7-5-4-6-8-9/h4-8H,3,15H2,1-2H3
InChIKeyQGAXCECQXSSMAI-UHFFFAOYSA-N
XLogP2.05
TPSA87.21 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.36
LogP ≤ 52.05
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 1-[(4-chlorophenyl)carbonyl]-5-imino-3-methylthio-3-pyrazoline-4-carboxy late
CID 5216128
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-(2-fluorobenzoyl)-1H-pyrazole-4-carboxylate
CID 23857629
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
Ethyl 5-amino-1-(3-fluorobenzoyl)pyrazole-4-carboxylate
CID 110472492
Ethyl 5-amino-1-(4-fluorobenzoyl)pyrazole-4-carboxylate
CID 110472549

Frequently Asked Questions

What is the IUPAC name of ethyl 5-amino-1-benzoyl-3-methylsulfanylpyrazole-4-carboxylate?
The IUPAC name of ethyl 5-amino-1-benzoyl-3-methylsulfanylpyrazole-4-carboxylate (CID 2755394) is ethyl 5-amino-1-benzoyl-3-methylsulfanylpyrazole-4-carboxylate.
What is the SMILES notation for ethyl 5-amino-1-benzoyl-3-methylsulfanylpyrazole-4-carboxylate?
The canonical SMILES for ethyl 5-amino-1-benzoyl-3-methylsulfanylpyrazole-4-carboxylate is CCOC(=O)c1c(SC)nn(C(=O)c2ccccc2)c1N.
What is the InChIKey of ethyl 5-amino-1-benzoyl-3-methylsulfanylpyrazole-4-carboxylate?
The InChIKey is QGAXCECQXSSMAI-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15N3O3S/c1-3-20-14(19)10-11(15)17(16-12(10)21-2)13(18)9-7-5-4-6-8-9/h4-8H,3,15H2,1-2H3.
What are the key properties of ethyl 5-amino-1-benzoyl-3-methylsulfanylpyrazole-4-carboxylate?
ethyl 5-amino-1-benzoyl-3-methylsulfanylpyrazole-4-carboxylate has a molecular weight of 305.36 g/mol, XLogP of 2.05, 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-benzoyl-3-methylsulfanylpyrazole-4-carboxylate is sourced from PubChem (CID 2755394), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).