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

C14H15N3O5S — CID 3624020

IUPACethyl 5-amino-1-benzoyl-3-methylsulfonylpyrazole-4-carboxylate
SMILESCCOC(=O)c1c(S(C)(=O)=O)nn(C(=O)c2ccccc2)c1N
InChIInChI=1S/C14H15N3O5S/c1-3-22-14(19)10-11(15)17(16-12(10)23(2,20)21)13(18)9-7-5-4-6-8-9/h4-8H,3,15H2,1-2H3
InChIKeyXTHQGPXQLLCIGG-UHFFFAOYSA-N
MW337.36 g/mol
LogP0.73
Rot. Bonds4

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

ethyl 5-amino-1-benzoyl-3-methylsulfonylpyrazole-4-carboxylate (PubChem CID 3624020) has the molecular formula C14H15N3O5S and a molecular weight of 337.36 g/mol. Its IUPAC name is ethyl 5-amino-1-benzoyl-3-methylsulfonylpyrazole-4-carboxylate.

Molecular Properties

Compound Nameethyl 5-amino-1-benzoyl-3-methylsulfonylpyrazole-4-carboxylate
PubChem CID3624020
Molecular FormulaC14H15N3O5S
Molecular Weight337.36 g/mol
Exact Mass337.07
IUPAC Nameethyl 5-amino-1-benzoyl-3-methylsulfonylpyrazole-4-carboxylate
SMILESCCOC(=O)c1c(S(C)(=O)=O)nn(C(=O)c2ccccc2)c1N
InChIInChI=1S/C14H15N3O5S/c1-3-22-14(19)10-11(15)17(16-12(10)23(2,20)21)13(18)9-7-5-4-6-8-9/h4-8H,3,15H2,1-2H3
InChIKeyXTHQGPXQLLCIGG-UHFFFAOYSA-N
XLogP0.73
TPSA121.35 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.36
LogP ≤ 50.73
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-benzoyl-3-methylsulfonylpyrazole-4-carboxylate?
The IUPAC name of ethyl 5-amino-1-benzoyl-3-methylsulfonylpyrazole-4-carboxylate (CID 3624020) is ethyl 5-amino-1-benzoyl-3-methylsulfonylpyrazole-4-carboxylate.
What is the SMILES notation for ethyl 5-amino-1-benzoyl-3-methylsulfonylpyrazole-4-carboxylate?
The canonical SMILES for ethyl 5-amino-1-benzoyl-3-methylsulfonylpyrazole-4-carboxylate is CCOC(=O)c1c(S(C)(=O)=O)nn(C(=O)c2ccccc2)c1N.
What is the InChIKey of ethyl 5-amino-1-benzoyl-3-methylsulfonylpyrazole-4-carboxylate?
The InChIKey is XTHQGPXQLLCIGG-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15N3O5S/c1-3-22-14(19)10-11(15)17(16-12(10)23(2,20)21)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-methylsulfonylpyrazole-4-carboxylate?
ethyl 5-amino-1-benzoyl-3-methylsulfonylpyrazole-4-carboxylate has a molecular weight of 337.36 g/mol, XLogP of 0.73, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-amino-1-benzoyl-3-methylsulfonylpyrazole-4-carboxylate is sourced from PubChem (CID 3624020), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).