ethyl 5-amino-3-methylsulfonyl-1-(2-phenylacetyl)pyrazole-4-carboxylate

C15H17N3O5S — CID 4229667

IUPACethyl 5-amino-3-methylsulfonyl-1-(2-phenylacetyl)pyrazole-4-carboxylate
SMILESCCOC(=O)c1c(S(C)(=O)=O)nn(C(=O)Cc2ccccc2)c1N
InChIInChI=1S/C15H17N3O5S/c1-3-23-15(20)12-13(16)18(17-14(12)24(2,21)22)11(19)9-10-7-5-4-6-8-10/h4-8H,3,9,16H2,1-2H3
InChIKeyMFWBPYDMGOCCID-UHFFFAOYSA-N
MW351.38 g/mol
LogP0.93
Rot. Bonds5

About ethyl 5-amino-3-methylsulfonyl-1-(2-phenylacetyl)pyrazole-4-carboxylate

ethyl 5-amino-3-methylsulfonyl-1-(2-phenylacetyl)pyrazole-4-carboxylate (PubChem CID 4229667) has the molecular formula C15H17N3O5S and a molecular weight of 351.38 g/mol. Its IUPAC name is ethyl 5-amino-3-methylsulfonyl-1-(2-phenylacetyl)pyrazole-4-carboxylate.

Molecular Properties

Compound Nameethyl 5-amino-3-methylsulfonyl-1-(2-phenylacetyl)pyrazole-4-carboxylate
PubChem CID4229667
Molecular FormulaC15H17N3O5S
Molecular Weight351.38 g/mol
Exact Mass351.09
IUPAC Nameethyl 5-amino-3-methylsulfonyl-1-(2-phenylacetyl)pyrazole-4-carboxylate
SMILESCCOC(=O)c1c(S(C)(=O)=O)nn(C(=O)Cc2ccccc2)c1N
InChIInChI=1S/C15H17N3O5S/c1-3-23-15(20)12-13(16)18(17-14(12)24(2,21)22)11(19)9-10-7-5-4-6-8-10/h4-8H,3,9,16H2,1-2H3
InChIKeyMFWBPYDMGOCCID-UHFFFAOYSA-N
XLogP0.93
TPSA121.35 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.38
LogP ≤ 50.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of ethyl 5-amino-3-methylsulfonyl-1-(2-phenylacetyl)pyrazole-4-carboxylate?
The IUPAC name of ethyl 5-amino-3-methylsulfonyl-1-(2-phenylacetyl)pyrazole-4-carboxylate (CID 4229667) is ethyl 5-amino-3-methylsulfonyl-1-(2-phenylacetyl)pyrazole-4-carboxylate.
What is the SMILES notation for ethyl 5-amino-3-methylsulfonyl-1-(2-phenylacetyl)pyrazole-4-carboxylate?
The canonical SMILES for ethyl 5-amino-3-methylsulfonyl-1-(2-phenylacetyl)pyrazole-4-carboxylate is CCOC(=O)c1c(S(C)(=O)=O)nn(C(=O)Cc2ccccc2)c1N.
What is the InChIKey of ethyl 5-amino-3-methylsulfonyl-1-(2-phenylacetyl)pyrazole-4-carboxylate?
The InChIKey is MFWBPYDMGOCCID-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17N3O5S/c1-3-23-15(20)12-13(16)18(17-14(12)24(2,21)22)11(19)9-10-7-5-4-6-8-10/h4-8H,3,9,16H2,1-2H3.
What are the key properties of ethyl 5-amino-3-methylsulfonyl-1-(2-phenylacetyl)pyrazole-4-carboxylate?
ethyl 5-amino-3-methylsulfonyl-1-(2-phenylacetyl)pyrazole-4-carboxylate has a molecular weight of 351.38 g/mol, XLogP of 0.93, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-amino-3-methylsulfonyl-1-(2-phenylacetyl)pyrazole-4-carboxylate is sourced from PubChem (CID 4229667), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).