1-[(4-fluorophenyl)methyl]-4-[1-hydroxy-3-oxo-3-(2H-tetrazol-5-yl)prop-1-enyl]pyrrole-2-carboxylic acid

C16H12FN5O4 — CID 69139073

IUPAC1-[(4-fluorophenyl)methyl]-4-[1-hydroxy-3-oxo-3-(2H-tetrazol-5-yl)prop-1-enyl]pyrrole-2-carboxylic acid
SMILESO=C(C=C(O)c1cc(C(=O)O)n(Cc2ccc(F)cc2)c1)c1nn[nH]n1
InChIInChI=1S/C16H12FN5O4/c17-11-3-1-9(2-4-11)7-22-8-10(5-12(22)16(25)26)13(23)6-14(24)15-18-20-21-19-15/h1-6,8,23H,7H2,(H,25,26)(H,18,19,20,21)
InChIKeyXPWGIJPVOABFNV-UHFFFAOYSA-N
MW357.30 g/mol
LogP1.67
Rot. Bonds6

About 1-[(4-fluorophenyl)methyl]-4-[1-hydroxy-3-oxo-3-(2H-tetrazol-5-yl)prop-1-enyl]pyrrole-2-carboxylic acid

1-[(4-fluorophenyl)methyl]-4-[1-hydroxy-3-oxo-3-(2H-tetrazol-5-yl)prop-1-enyl]pyrrole-2-carboxylic acid (PubChem CID 69139073) has the molecular formula C16H12FN5O4 and a molecular weight of 357.30 g/mol. Its IUPAC name is 1-[(4-fluorophenyl)methyl]-4-[1-hydroxy-3-oxo-3-(2H-tetrazol-5-yl)prop-1-enyl]pyrrole-2-carboxylic acid.

Molecular Properties

Compound Name1-[(4-fluorophenyl)methyl]-4-[1-hydroxy-3-oxo-3-(2H-tetrazol-5-yl)prop-1-enyl]pyrrole-2-carboxylic acid
PubChem CID69139073
Molecular FormulaC16H12FN5O4
Molecular Weight357.30 g/mol
Exact Mass357.09
IUPAC Name1-[(4-fluorophenyl)methyl]-4-[1-hydroxy-3-oxo-3-(2H-tetrazol-5-yl)prop-1-enyl]pyrrole-2-carboxylic acid
SMILESO=C(C=C(O)c1cc(C(=O)O)n(Cc2ccc(F)cc2)c1)c1nn[nH]n1
InChIInChI=1S/C16H12FN5O4/c17-11-3-1-9(2-4-11)7-22-8-10(5-12(22)16(25)26)13(23)6-14(24)15-18-20-21-19-15/h1-6,8,23H,7H2,(H,25,26)(H,18,19,20,21)
InChIKeyXPWGIJPVOABFNV-UHFFFAOYSA-N
XLogP1.67
TPSA133.99 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.30
LogP ≤ 51.67
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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)methyl]-4-[1-hydroxy-3-oxo-3-(2H-tetrazol-5-yl)prop-1-enyl]pyrrole-2-carboxylic acid?
The IUPAC name of 1-[(4-fluorophenyl)methyl]-4-[1-hydroxy-3-oxo-3-(2H-tetrazol-5-yl)prop-1-enyl]pyrrole-2-carboxylic acid (CID 69139073) is 1-[(4-fluorophenyl)methyl]-4-[1-hydroxy-3-oxo-3-(2H-tetrazol-5-yl)prop-1-enyl]pyrrole-2-carboxylic acid.
What is the SMILES notation for 1-[(4-fluorophenyl)methyl]-4-[1-hydroxy-3-oxo-3-(2H-tetrazol-5-yl)prop-1-enyl]pyrrole-2-carboxylic acid?
The canonical SMILES for 1-[(4-fluorophenyl)methyl]-4-[1-hydroxy-3-oxo-3-(2H-tetrazol-5-yl)prop-1-enyl]pyrrole-2-carboxylic acid is O=C(C=C(O)c1cc(C(=O)O)n(Cc2ccc(F)cc2)c1)c1nn[nH]n1.
What is the InChIKey of 1-[(4-fluorophenyl)methyl]-4-[1-hydroxy-3-oxo-3-(2H-tetrazol-5-yl)prop-1-enyl]pyrrole-2-carboxylic acid?
The InChIKey is XPWGIJPVOABFNV-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12FN5O4/c17-11-3-1-9(2-4-11)7-22-8-10(5-12(22)16(25)26)13(23)6-14(24)15-18-20-21-19-15/h1-6,8,23H,7H2,(H,25,26)(H,18,19,20,21).
What are the key properties of 1-[(4-fluorophenyl)methyl]-4-[1-hydroxy-3-oxo-3-(2H-tetrazol-5-yl)prop-1-enyl]pyrrole-2-carboxylic acid?
1-[(4-fluorophenyl)methyl]-4-[1-hydroxy-3-oxo-3-(2H-tetrazol-5-yl)prop-1-enyl]pyrrole-2-carboxylic acid has a molecular weight of 357.30 g/mol, XLogP of 1.67, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4-fluorophenyl)methyl]-4-[1-hydroxy-3-oxo-3-(2H-tetrazol-5-yl)prop-1-enyl]pyrrole-2-carboxylic acid is sourced from PubChem (CID 69139073), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).