ethyl 3-[(5-fluorothiophene-2-carbonyl)amino]-1-methylpyrazole-5-carboxylate

C12H12FN3O3S — CID 119056290

IUPACethyl 3-[(5-fluorothiophene-2-carbonyl)amino]-1-methylpyrazole-5-carboxylate
SMILESCCOC(=O)c1cc(NC(=O)c2ccc(F)s2)nn1C
InChIInChI=1S/C12H12FN3O3S/c1-3-19-12(18)7-6-10(15-16(7)2)14-11(17)8-4-5-9(13)20-8/h4-6H,3H2,1-2H3,(H,14,15,17)
InChIKeyPTIVXZQDAZLODG-UHFFFAOYSA-N
MW297.31 g/mol
LogP2.05
Rot. Bonds4

About ethyl 3-[(5-fluorothiophene-2-carbonyl)amino]-1-methylpyrazole-5-carboxylate

ethyl 3-[(5-fluorothiophene-2-carbonyl)amino]-1-methylpyrazole-5-carboxylate (PubChem CID 119056290) has the molecular formula C12H12FN3O3S and a molecular weight of 297.31 g/mol. Its IUPAC name is ethyl 3-[(5-fluorothiophene-2-carbonyl)amino]-1-methylpyrazole-5-carboxylate.

Molecular Properties

Compound Nameethyl 3-[(5-fluorothiophene-2-carbonyl)amino]-1-methylpyrazole-5-carboxylate
PubChem CID119056290
Molecular FormulaC12H12FN3O3S
Molecular Weight297.31 g/mol
Exact Mass297.06
IUPAC Nameethyl 3-[(5-fluorothiophene-2-carbonyl)amino]-1-methylpyrazole-5-carboxylate
SMILESCCOC(=O)c1cc(NC(=O)c2ccc(F)s2)nn1C
InChIInChI=1S/C12H12FN3O3S/c1-3-19-12(18)7-6-10(15-16(7)2)14-11(17)8-4-5-9(13)20-8/h4-6H,3H2,1-2H3,(H,14,15,17)
InChIKeyPTIVXZQDAZLODG-UHFFFAOYSA-N
XLogP2.05
TPSA73.22 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.31
LogP ≤ 52.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of ethyl 3-[(5-fluorothiophene-2-carbonyl)amino]-1-methylpyrazole-5-carboxylate?
The IUPAC name of ethyl 3-[(5-fluorothiophene-2-carbonyl)amino]-1-methylpyrazole-5-carboxylate (CID 119056290) is ethyl 3-[(5-fluorothiophene-2-carbonyl)amino]-1-methylpyrazole-5-carboxylate.
What is the SMILES notation for ethyl 3-[(5-fluorothiophene-2-carbonyl)amino]-1-methylpyrazole-5-carboxylate?
The canonical SMILES for ethyl 3-[(5-fluorothiophene-2-carbonyl)amino]-1-methylpyrazole-5-carboxylate is CCOC(=O)c1cc(NC(=O)c2ccc(F)s2)nn1C.
What is the InChIKey of ethyl 3-[(5-fluorothiophene-2-carbonyl)amino]-1-methylpyrazole-5-carboxylate?
The InChIKey is PTIVXZQDAZLODG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12FN3O3S/c1-3-19-12(18)7-6-10(15-16(7)2)14-11(17)8-4-5-9(13)20-8/h4-6H,3H2,1-2H3,(H,14,15,17).
What are the key properties of ethyl 3-[(5-fluorothiophene-2-carbonyl)amino]-1-methylpyrazole-5-carboxylate?
ethyl 3-[(5-fluorothiophene-2-carbonyl)amino]-1-methylpyrazole-5-carboxylate has a molecular weight of 297.31 g/mol, XLogP of 2.05, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[(5-fluorothiophene-2-carbonyl)amino]-1-methylpyrazole-5-carboxylate is sourced from PubChem (CID 119056290), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).