ethyl 3,5-dimethyl-1-[4-(thiophene-2-carbonylamino)phenyl]pyrazole-4-carboxylate

C19H19N3O3S — CID 2740651

IUPACethyl 3,5-dimethyl-1-[4-(thiophene-2-carbonylamino)phenyl]pyrazole-4-carboxylate
SMILESCCOC(=O)c1c(C)nn(-c2ccc(NC(=O)c3cccs3)cc2)c1C
InChIInChI=1S/C19H19N3O3S/c1-4-25-19(24)17-12(2)21-22(13(17)3)15-9-7-14(8-10-15)20-18(23)16-6-5-11-26-16/h5-11H,4H2,1-3H3,(H,20,23)
InChIKeyGSSRESKKVSYJBV-UHFFFAOYSA-N
MW369.45 g/mol
LogP3.98
Rot. Bonds5

About ethyl 3,5-dimethyl-1-[4-(thiophene-2-carbonylamino)phenyl]pyrazole-4-carboxylate

ethyl 3,5-dimethyl-1-[4-(thiophene-2-carbonylamino)phenyl]pyrazole-4-carboxylate (PubChem CID 2740651) has the molecular formula C19H19N3O3S and a molecular weight of 369.45 g/mol. Its IUPAC name is ethyl 3,5-dimethyl-1-[4-(thiophene-2-carbonylamino)phenyl]pyrazole-4-carboxylate.

Molecular Properties

Compound Nameethyl 3,5-dimethyl-1-[4-(thiophene-2-carbonylamino)phenyl]pyrazole-4-carboxylate
PubChem CID2740651
Molecular FormulaC19H19N3O3S
Molecular Weight369.45 g/mol
Exact Mass369.11
IUPAC Nameethyl 3,5-dimethyl-1-[4-(thiophene-2-carbonylamino)phenyl]pyrazole-4-carboxylate
SMILESCCOC(=O)c1c(C)nn(-c2ccc(NC(=O)c3cccs3)cc2)c1C
InChIInChI=1S/C19H19N3O3S/c1-4-25-19(24)17-12(2)21-22(13(17)3)15-9-7-14(8-10-15)20-18(23)16-6-5-11-26-16/h5-11H,4H2,1-3H3,(H,20,23)
InChIKeyGSSRESKKVSYJBV-UHFFFAOYSA-N
XLogP3.98
TPSA73.22 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.45
LogP ≤ 53.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of ethyl 3,5-dimethyl-1-[4-(thiophene-2-carbonylamino)phenyl]pyrazole-4-carboxylate?
The IUPAC name of ethyl 3,5-dimethyl-1-[4-(thiophene-2-carbonylamino)phenyl]pyrazole-4-carboxylate (CID 2740651) is ethyl 3,5-dimethyl-1-[4-(thiophene-2-carbonylamino)phenyl]pyrazole-4-carboxylate.
What is the SMILES notation for ethyl 3,5-dimethyl-1-[4-(thiophene-2-carbonylamino)phenyl]pyrazole-4-carboxylate?
The canonical SMILES for ethyl 3,5-dimethyl-1-[4-(thiophene-2-carbonylamino)phenyl]pyrazole-4-carboxylate is CCOC(=O)c1c(C)nn(-c2ccc(NC(=O)c3cccs3)cc2)c1C.
What is the InChIKey of ethyl 3,5-dimethyl-1-[4-(thiophene-2-carbonylamino)phenyl]pyrazole-4-carboxylate?
The InChIKey is GSSRESKKVSYJBV-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19N3O3S/c1-4-25-19(24)17-12(2)21-22(13(17)3)15-9-7-14(8-10-15)20-18(23)16-6-5-11-26-16/h5-11H,4H2,1-3H3,(H,20,23).
What are the key properties of ethyl 3,5-dimethyl-1-[4-(thiophene-2-carbonylamino)phenyl]pyrazole-4-carboxylate?
ethyl 3,5-dimethyl-1-[4-(thiophene-2-carbonylamino)phenyl]pyrazole-4-carboxylate has a molecular weight of 369.45 g/mol, XLogP of 3.98, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3,5-dimethyl-1-[4-(thiophene-2-carbonylamino)phenyl]pyrazole-4-carboxylate is sourced from PubChem (CID 2740651), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).