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

C14H14BrN3O3S — CID 4151305

IUPACethyl 3-amino-1-(4-bromobenzoyl)-5-methylsulfanylpyrazole-4-carboxylate
SMILESCCOC(=O)c1c(N)nn(C(=O)c2ccc(Br)cc2)c1SC
InChIInChI=1S/C14H14BrN3O3S/c1-3-21-14(20)10-11(16)17-18(13(10)22-2)12(19)8-4-6-9(15)7-5-8/h4-7H,3H2,1-2H3,(H2,16,17)
InChIKeySEIPLZURPSSTIM-UHFFFAOYSA-N
MW384.26 g/mol
LogP2.81
Rot. Bonds4

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

ethyl 3-amino-1-(4-bromobenzoyl)-5-methylsulfanylpyrazole-4-carboxylate (PubChem CID 4151305) has the molecular formula C14H14BrN3O3S and a molecular weight of 384.26 g/mol. Its IUPAC name is ethyl 3-amino-1-(4-bromobenzoyl)-5-methylsulfanylpyrazole-4-carboxylate.

Molecular Properties

Compound Nameethyl 3-amino-1-(4-bromobenzoyl)-5-methylsulfanylpyrazole-4-carboxylate
PubChem CID4151305
Molecular FormulaC14H14BrN3O3S
Molecular Weight384.26 g/mol
Exact Mass382.99
IUPAC Nameethyl 3-amino-1-(4-bromobenzoyl)-5-methylsulfanylpyrazole-4-carboxylate
SMILESCCOC(=O)c1c(N)nn(C(=O)c2ccc(Br)cc2)c1SC
InChIInChI=1S/C14H14BrN3O3S/c1-3-21-14(20)10-11(16)17-18(13(10)22-2)12(19)8-4-6-9(15)7-5-8/h4-7H,3H2,1-2H3,(H2,16,17)
InChIKeySEIPLZURPSSTIM-UHFFFAOYSA-N
XLogP2.81
TPSA87.21 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.26
LogP ≤ 52.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of ethyl 3-amino-1-(4-bromobenzoyl)-5-methylsulfanylpyrazole-4-carboxylate?
The IUPAC name of ethyl 3-amino-1-(4-bromobenzoyl)-5-methylsulfanylpyrazole-4-carboxylate (CID 4151305) is ethyl 3-amino-1-(4-bromobenzoyl)-5-methylsulfanylpyrazole-4-carboxylate.
What is the SMILES notation for ethyl 3-amino-1-(4-bromobenzoyl)-5-methylsulfanylpyrazole-4-carboxylate?
The canonical SMILES for ethyl 3-amino-1-(4-bromobenzoyl)-5-methylsulfanylpyrazole-4-carboxylate is CCOC(=O)c1c(N)nn(C(=O)c2ccc(Br)cc2)c1SC.
What is the InChIKey of ethyl 3-amino-1-(4-bromobenzoyl)-5-methylsulfanylpyrazole-4-carboxylate?
The InChIKey is SEIPLZURPSSTIM-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14BrN3O3S/c1-3-21-14(20)10-11(16)17-18(13(10)22-2)12(19)8-4-6-9(15)7-5-8/h4-7H,3H2,1-2H3,(H2,16,17).
What are the key properties of ethyl 3-amino-1-(4-bromobenzoyl)-5-methylsulfanylpyrazole-4-carboxylate?
ethyl 3-amino-1-(4-bromobenzoyl)-5-methylsulfanylpyrazole-4-carboxylate has a molecular weight of 384.26 g/mol, XLogP of 2.81, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-amino-1-(4-bromobenzoyl)-5-methylsulfanylpyrazole-4-carboxylate is sourced from PubChem (CID 4151305), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).