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

C17H14FN5O6S — CID 69140376

IUPACethyl 1-(4-fluorophenyl)sulfonyl-5-[3-hydroxy-3-(2H-tetrazol-5-yl)prop-2-enoyl]pyrrole-3-carboxylate
SMILESCCOC(=O)c1cc(C(=O)C=C(O)c2nn[nH]n2)n(S(=O)(=O)c2ccc(F)cc2)c1
InChIInChI=1S/C17H14FN5O6S/c1-2-29-17(26)10-7-13(14(24)8-15(25)16-19-21-22-20-16)23(9-10)30(27,28)12-5-3-11(18)4-6-12/h3-9,25H,2H2,1H3,(H,19,20,21,22)
InChIKeyHZDKXAVCRIQYQT-UHFFFAOYSA-N
MW435.39 g/mol
LogP1.34
Rot. Bonds7

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

ethyl 1-(4-fluorophenyl)sulfonyl-5-[3-hydroxy-3-(2H-tetrazol-5-yl)prop-2-enoyl]pyrrole-3-carboxylate (PubChem CID 69140376) has the molecular formula C17H14FN5O6S and a molecular weight of 435.39 g/mol. Its IUPAC name is ethyl 1-(4-fluorophenyl)sulfonyl-5-[3-hydroxy-3-(2H-tetrazol-5-yl)prop-2-enoyl]pyrrole-3-carboxylate.

Molecular Properties

Compound Nameethyl 1-(4-fluorophenyl)sulfonyl-5-[3-hydroxy-3-(2H-tetrazol-5-yl)prop-2-enoyl]pyrrole-3-carboxylate
PubChem CID69140376
Molecular FormulaC17H14FN5O6S
Molecular Weight435.39 g/mol
Exact Mass435.06
IUPAC Nameethyl 1-(4-fluorophenyl)sulfonyl-5-[3-hydroxy-3-(2H-tetrazol-5-yl)prop-2-enoyl]pyrrole-3-carboxylate
SMILESCCOC(=O)c1cc(C(=O)C=C(O)c2nn[nH]n2)n(S(=O)(=O)c2ccc(F)cc2)c1
InChIInChI=1S/C17H14FN5O6S/c1-2-29-17(26)10-7-13(14(24)8-15(25)16-19-21-22-20-16)23(9-10)30(27,28)12-5-3-11(18)4-6-12/h3-9,25H,2H2,1H3,(H,19,20,21,22)
InChIKeyHZDKXAVCRIQYQT-UHFFFAOYSA-N
XLogP1.34
TPSA157.13 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.39
LogP ≤ 51.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

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-(2H-tetrazol-5-yl)prop-2-enoyl]pyrrole-3-carboxylate?
The IUPAC name of ethyl 1-(4-fluorophenyl)sulfonyl-5-[3-hydroxy-3-(2H-tetrazol-5-yl)prop-2-enoyl]pyrrole-3-carboxylate (CID 69140376) is ethyl 1-(4-fluorophenyl)sulfonyl-5-[3-hydroxy-3-(2H-tetrazol-5-yl)prop-2-enoyl]pyrrole-3-carboxylate.
What is the SMILES notation for ethyl 1-(4-fluorophenyl)sulfonyl-5-[3-hydroxy-3-(2H-tetrazol-5-yl)prop-2-enoyl]pyrrole-3-carboxylate?
The canonical SMILES for ethyl 1-(4-fluorophenyl)sulfonyl-5-[3-hydroxy-3-(2H-tetrazol-5-yl)prop-2-enoyl]pyrrole-3-carboxylate is CCOC(=O)c1cc(C(=O)C=C(O)c2nn[nH]n2)n(S(=O)(=O)c2ccc(F)cc2)c1.
What is the InChIKey of ethyl 1-(4-fluorophenyl)sulfonyl-5-[3-hydroxy-3-(2H-tetrazol-5-yl)prop-2-enoyl]pyrrole-3-carboxylate?
The InChIKey is HZDKXAVCRIQYQT-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14FN5O6S/c1-2-29-17(26)10-7-13(14(24)8-15(25)16-19-21-22-20-16)23(9-10)30(27,28)12-5-3-11(18)4-6-12/h3-9,25H,2H2,1H3,(H,19,20,21,22).
What are the key properties of ethyl 1-(4-fluorophenyl)sulfonyl-5-[3-hydroxy-3-(2H-tetrazol-5-yl)prop-2-enoyl]pyrrole-3-carboxylate?
ethyl 1-(4-fluorophenyl)sulfonyl-5-[3-hydroxy-3-(2H-tetrazol-5-yl)prop-2-enoyl]pyrrole-3-carboxylate has a molecular weight of 435.39 g/mol, XLogP of 1.34, 7 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-(4-fluorophenyl)sulfonyl-5-[3-hydroxy-3-(2H-tetrazol-5-yl)prop-2-enoyl]pyrrole-3-carboxylate is sourced from PubChem (CID 69140376), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).