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

C16H11FN4O6S — CID 69139108

IUPAC1-(4-fluorophenyl)sulfonyl-5-[3-hydroxy-3-(1H-1,2,4-triazol-5-yl)prop-2-enoyl]pyrrole-3-carboxylic acid
SMILESO=C(O)c1cc(C(=O)C=C(O)c2ncn[nH]2)n(S(=O)(=O)c2ccc(F)cc2)c1
InChIInChI=1S/C16H11FN4O6S/c17-10-1-3-11(4-2-10)28(26,27)21-7-9(16(24)25)5-12(21)13(22)6-14(23)15-18-8-19-20-15/h1-8,23H,(H,24,25)(H,18,19,20)
InChIKeyFUKVYAHNJFZTIF-UHFFFAOYSA-N
MW406.35 g/mol
LogP1.46
Rot. Bonds6

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

1-(4-fluorophenyl)sulfonyl-5-[3-hydroxy-3-(1H-1,2,4-triazol-5-yl)prop-2-enoyl]pyrrole-3-carboxylic acid (PubChem CID 69139108) has the molecular formula C16H11FN4O6S and a molecular weight of 406.35 g/mol. Its IUPAC name is 1-(4-fluorophenyl)sulfonyl-5-[3-hydroxy-3-(1H-1,2,4-triazol-5-yl)prop-2-enoyl]pyrrole-3-carboxylic acid.

Molecular Properties

Compound Name1-(4-fluorophenyl)sulfonyl-5-[3-hydroxy-3-(1H-1,2,4-triazol-5-yl)prop-2-enoyl]pyrrole-3-carboxylic acid
PubChem CID69139108
Molecular FormulaC16H11FN4O6S
Molecular Weight406.35 g/mol
Exact Mass406.04
IUPAC Name1-(4-fluorophenyl)sulfonyl-5-[3-hydroxy-3-(1H-1,2,4-triazol-5-yl)prop-2-enoyl]pyrrole-3-carboxylic acid
SMILESO=C(O)c1cc(C(=O)C=C(O)c2ncn[nH]2)n(S(=O)(=O)c2ccc(F)cc2)c1
InChIInChI=1S/C16H11FN4O6S/c17-10-1-3-11(4-2-10)28(26,27)21-7-9(16(24)25)5-12(21)13(22)6-14(23)15-18-8-19-20-15/h1-8,23H,(H,24,25)(H,18,19,20)
InChIKeyFUKVYAHNJFZTIF-UHFFFAOYSA-N
XLogP1.46
TPSA155.24 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.35
LogP ≤ 51.46
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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 1-(4-fluorophenyl)sulfonyl-5-[3-hydroxy-3-(1H-1,2,4-triazol-5-yl)prop-2-enoyl]pyrrole-3-carboxylic acid?
The IUPAC name of 1-(4-fluorophenyl)sulfonyl-5-[3-hydroxy-3-(1H-1,2,4-triazol-5-yl)prop-2-enoyl]pyrrole-3-carboxylic acid (CID 69139108) is 1-(4-fluorophenyl)sulfonyl-5-[3-hydroxy-3-(1H-1,2,4-triazol-5-yl)prop-2-enoyl]pyrrole-3-carboxylic acid.
What is the SMILES notation for 1-(4-fluorophenyl)sulfonyl-5-[3-hydroxy-3-(1H-1,2,4-triazol-5-yl)prop-2-enoyl]pyrrole-3-carboxylic acid?
The canonical SMILES for 1-(4-fluorophenyl)sulfonyl-5-[3-hydroxy-3-(1H-1,2,4-triazol-5-yl)prop-2-enoyl]pyrrole-3-carboxylic acid is O=C(O)c1cc(C(=O)C=C(O)c2ncn[nH]2)n(S(=O)(=O)c2ccc(F)cc2)c1.
What is the InChIKey of 1-(4-fluorophenyl)sulfonyl-5-[3-hydroxy-3-(1H-1,2,4-triazol-5-yl)prop-2-enoyl]pyrrole-3-carboxylic acid?
The InChIKey is FUKVYAHNJFZTIF-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H11FN4O6S/c17-10-1-3-11(4-2-10)28(26,27)21-7-9(16(24)25)5-12(21)13(22)6-14(23)15-18-8-19-20-15/h1-8,23H,(H,24,25)(H,18,19,20).
What are the key properties of 1-(4-fluorophenyl)sulfonyl-5-[3-hydroxy-3-(1H-1,2,4-triazol-5-yl)prop-2-enoyl]pyrrole-3-carboxylic acid?
1-(4-fluorophenyl)sulfonyl-5-[3-hydroxy-3-(1H-1,2,4-triazol-5-yl)prop-2-enoyl]pyrrole-3-carboxylic acid has a molecular weight of 406.35 g/mol, XLogP of 1.46, 6 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-fluorophenyl)sulfonyl-5-[3-hydroxy-3-(1H-1,2,4-triazol-5-yl)prop-2-enoyl]pyrrole-3-carboxylic acid is sourced from PubChem (CID 69139108), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).