ethyl 1-(4-fluorophenyl)sulfonyl-5-[3-hydroxy-3-(1H-1,2,4-triazol-5-yl)prop-2-enoyl]pyrrole-3-carboxylate

C18H15FN4O6S — CID 69138289

IUPACethyl 1-(4-fluorophenyl)sulfonyl-5-[3-hydroxy-3-(1H-1,2,4-triazol-5-yl)prop-2-enoyl]pyrrole-3-carboxylate
SMILESCCOC(=O)c1cc(C(=O)C=C(O)c2ncn[nH]2)n(S(=O)(=O)c2ccc(F)cc2)c1
InChIInChI=1S/C18H15FN4O6S/c1-2-29-18(26)11-7-14(15(24)8-16(25)17-20-10-21-22-17)23(9-11)30(27,28)13-5-3-12(19)4-6-13/h3-10,25H,2H2,1H3,(H,20,21,22)
InChIKeyOOEVJXGUUXUJFN-UHFFFAOYSA-N
MW434.41 g/mol
LogP1.94
Rot. Bonds7

About ethyl 1-(4-fluorophenyl)sulfonyl-5-[3-hydroxy-3-(1H-1,2,4-triazol-5-yl)prop-2-enoyl]pyrrole-3-carboxylate

ethyl 1-(4-fluorophenyl)sulfonyl-5-[3-hydroxy-3-(1H-1,2,4-triazol-5-yl)prop-2-enoyl]pyrrole-3-carboxylate (PubChem CID 69138289) has the molecular formula C18H15FN4O6S and a molecular weight of 434.41 g/mol. Its IUPAC name is ethyl 1-(4-fluorophenyl)sulfonyl-5-[3-hydroxy-3-(1H-1,2,4-triazol-5-yl)prop-2-enoyl]pyrrole-3-carboxylate.

Molecular Properties

Compound Nameethyl 1-(4-fluorophenyl)sulfonyl-5-[3-hydroxy-3-(1H-1,2,4-triazol-5-yl)prop-2-enoyl]pyrrole-3-carboxylate
PubChem CID69138289
Molecular FormulaC18H15FN4O6S
Molecular Weight434.41 g/mol
Exact Mass434.07
IUPAC Nameethyl 1-(4-fluorophenyl)sulfonyl-5-[3-hydroxy-3-(1H-1,2,4-triazol-5-yl)prop-2-enoyl]pyrrole-3-carboxylate
SMILESCCOC(=O)c1cc(C(=O)C=C(O)c2ncn[nH]2)n(S(=O)(=O)c2ccc(F)cc2)c1
InChIInChI=1S/C18H15FN4O6S/c1-2-29-18(26)11-7-14(15(24)8-16(25)17-20-10-21-22-17)23(9-11)30(27,28)13-5-3-12(19)4-6-13/h3-10,25H,2H2,1H3,(H,20,21,22)
InChIKeyOOEVJXGUUXUJFN-UHFFFAOYSA-N
XLogP1.94
TPSA144.24 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.41
LogP ≤ 51.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl 1-(4-fluorophenyl)sulfonyl-5-[3-hydroxy-3-(1H-1,2,4-triazol-5-yl)prop-2-enoyl]pyrrole-3-carboxylate?
The IUPAC name of ethyl 1-(4-fluorophenyl)sulfonyl-5-[3-hydroxy-3-(1H-1,2,4-triazol-5-yl)prop-2-enoyl]pyrrole-3-carboxylate (CID 69138289) is ethyl 1-(4-fluorophenyl)sulfonyl-5-[3-hydroxy-3-(1H-1,2,4-triazol-5-yl)prop-2-enoyl]pyrrole-3-carboxylate.
What is the SMILES notation for ethyl 1-(4-fluorophenyl)sulfonyl-5-[3-hydroxy-3-(1H-1,2,4-triazol-5-yl)prop-2-enoyl]pyrrole-3-carboxylate?
The canonical SMILES for ethyl 1-(4-fluorophenyl)sulfonyl-5-[3-hydroxy-3-(1H-1,2,4-triazol-5-yl)prop-2-enoyl]pyrrole-3-carboxylate is CCOC(=O)c1cc(C(=O)C=C(O)c2ncn[nH]2)n(S(=O)(=O)c2ccc(F)cc2)c1.
What is the InChIKey of ethyl 1-(4-fluorophenyl)sulfonyl-5-[3-hydroxy-3-(1H-1,2,4-triazol-5-yl)prop-2-enoyl]pyrrole-3-carboxylate?
The InChIKey is OOEVJXGUUXUJFN-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15FN4O6S/c1-2-29-18(26)11-7-14(15(24)8-16(25)17-20-10-21-22-17)23(9-11)30(27,28)13-5-3-12(19)4-6-13/h3-10,25H,2H2,1H3,(H,20,21,22).
What are the key properties of ethyl 1-(4-fluorophenyl)sulfonyl-5-[3-hydroxy-3-(1H-1,2,4-triazol-5-yl)prop-2-enoyl]pyrrole-3-carboxylate?
ethyl 1-(4-fluorophenyl)sulfonyl-5-[3-hydroxy-3-(1H-1,2,4-triazol-5-yl)prop-2-enoyl]pyrrole-3-carboxylate has a molecular weight of 434.41 g/mol, XLogP of 1.94, 7 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-(4-fluorophenyl)sulfonyl-5-[3-hydroxy-3-(1H-1,2,4-triazol-5-yl)prop-2-enoyl]pyrrole-3-carboxylate is sourced from PubChem (CID 69138289), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).