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

C15H17N3O4S — CID 2755389

IUPACethyl 5-amino-1-(4-methoxybenzoyl)-3-methylsulfanylpyrazole-4-carboxylate
SMILESCCOC(=O)c1c(SC)nn(C(=O)c2ccc(OC)cc2)c1N
InChIInChI=1S/C15H17N3O4S/c1-4-22-15(20)11-12(16)18(17-13(11)23-3)14(19)9-5-7-10(21-2)8-6-9/h5-8H,4,16H2,1-3H3
InChIKeyACDSEWIFYNSECI-UHFFFAOYSA-N
MW335.39 g/mol
LogP2.06
Rot. Bonds5

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

ethyl 5-amino-1-(4-methoxybenzoyl)-3-methylsulfanylpyrazole-4-carboxylate (PubChem CID 2755389) has the molecular formula C15H17N3O4S and a molecular weight of 335.39 g/mol. Its IUPAC name is ethyl 5-amino-1-(4-methoxybenzoyl)-3-methylsulfanylpyrazole-4-carboxylate.

Molecular Properties

Compound Nameethyl 5-amino-1-(4-methoxybenzoyl)-3-methylsulfanylpyrazole-4-carboxylate
PubChem CID2755389
Molecular FormulaC15H17N3O4S
Molecular Weight335.39 g/mol
Exact Mass335.09
IUPAC Nameethyl 5-amino-1-(4-methoxybenzoyl)-3-methylsulfanylpyrazole-4-carboxylate
SMILESCCOC(=O)c1c(SC)nn(C(=O)c2ccc(OC)cc2)c1N
InChIInChI=1S/C15H17N3O4S/c1-4-22-15(20)11-12(16)18(17-13(11)23-3)14(19)9-5-7-10(21-2)8-6-9/h5-8H,4,16H2,1-3H3
InChIKeyACDSEWIFYNSECI-UHFFFAOYSA-N
XLogP2.06
TPSA96.44 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.39
LogP ≤ 52.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of ethyl 5-amino-1-(4-methoxybenzoyl)-3-methylsulfanylpyrazole-4-carboxylate?
The IUPAC name of ethyl 5-amino-1-(4-methoxybenzoyl)-3-methylsulfanylpyrazole-4-carboxylate (CID 2755389) is ethyl 5-amino-1-(4-methoxybenzoyl)-3-methylsulfanylpyrazole-4-carboxylate.
What is the SMILES notation for ethyl 5-amino-1-(4-methoxybenzoyl)-3-methylsulfanylpyrazole-4-carboxylate?
The canonical SMILES for ethyl 5-amino-1-(4-methoxybenzoyl)-3-methylsulfanylpyrazole-4-carboxylate is CCOC(=O)c1c(SC)nn(C(=O)c2ccc(OC)cc2)c1N.
What is the InChIKey of ethyl 5-amino-1-(4-methoxybenzoyl)-3-methylsulfanylpyrazole-4-carboxylate?
The InChIKey is ACDSEWIFYNSECI-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17N3O4S/c1-4-22-15(20)11-12(16)18(17-13(11)23-3)14(19)9-5-7-10(21-2)8-6-9/h5-8H,4,16H2,1-3H3.
What are the key properties of ethyl 5-amino-1-(4-methoxybenzoyl)-3-methylsulfanylpyrazole-4-carboxylate?
ethyl 5-amino-1-(4-methoxybenzoyl)-3-methylsulfanylpyrazole-4-carboxylate has a molecular weight of 335.39 g/mol, XLogP of 2.06, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-amino-1-(4-methoxybenzoyl)-3-methylsulfanylpyrazole-4-carboxylate is sourced from PubChem (CID 2755389), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).