(E)-3-[1-[(4-fluorophenyl)methyl]pyrrol-3-yl]-3-hydroxy-1-(2H-tetrazol-5-yl)prop-2-en-1-one

C15H12FN5O2 — CID 21358889

IUPAC(E)-3-[1-[(4-fluorophenyl)methyl]pyrrol-3-yl]-3-hydroxy-1-(2H-tetrazol-5-yl)prop-2-en-1-one
SMILESO=C(/C=C(/O)c1ccn(Cc2ccc(F)cc2)c1)c1nn[nH]n1
InChIInChI=1S/C15H12FN5O2/c16-12-3-1-10(2-4-12)8-21-6-5-11(9-21)13(22)7-14(23)15-17-19-20-18-15/h1-7,9,22H,8H2,(H,17,18,19,20)/b13-7+
InChIKeyAAMWGMLFMZIKDZ-NTUHNPAUSA-N
MW313.29 g/mol
LogP1.97
Rot. Bonds5

About (E)-3-[1-[(4-fluorophenyl)methyl]pyrrol-3-yl]-3-hydroxy-1-(2H-tetrazol-5-yl)prop-2-en-1-one

(E)-3-[1-[(4-fluorophenyl)methyl]pyrrol-3-yl]-3-hydroxy-1-(2H-tetrazol-5-yl)prop-2-en-1-one (PubChem CID 21358889) has the molecular formula C15H12FN5O2 and a molecular weight of 313.29 g/mol. Its IUPAC name is (E)-3-[1-[(4-fluorophenyl)methyl]pyrrol-3-yl]-3-hydroxy-1-(2H-tetrazol-5-yl)prop-2-en-1-one.

Molecular Properties

Compound Name(E)-3-[1-[(4-fluorophenyl)methyl]pyrrol-3-yl]-3-hydroxy-1-(2H-tetrazol-5-yl)prop-2-en-1-one
PubChem CID21358889
Molecular FormulaC15H12FN5O2
Molecular Weight313.29 g/mol
Exact Mass313.10
IUPAC Name(E)-3-[1-[(4-fluorophenyl)methyl]pyrrol-3-yl]-3-hydroxy-1-(2H-tetrazol-5-yl)prop-2-en-1-one
SMILESO=C(/C=C(/O)c1ccn(Cc2ccc(F)cc2)c1)c1nn[nH]n1
InChIInChI=1S/C15H12FN5O2/c16-12-3-1-10(2-4-12)8-21-6-5-11(9-21)13(22)7-14(23)15-17-19-20-18-15/h1-7,9,22H,8H2,(H,17,18,19,20)/b13-7+
InChIKeyAAMWGMLFMZIKDZ-NTUHNPAUSA-N
XLogP1.97
TPSA96.69 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.29
LogP ≤ 51.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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 (E)-3-[1-[(4-fluorophenyl)methyl]pyrrol-3-yl]-3-hydroxy-1-(2H-tetrazol-5-yl)prop-2-en-1-one?
The IUPAC name of (E)-3-[1-[(4-fluorophenyl)methyl]pyrrol-3-yl]-3-hydroxy-1-(2H-tetrazol-5-yl)prop-2-en-1-one (CID 21358889) is (E)-3-[1-[(4-fluorophenyl)methyl]pyrrol-3-yl]-3-hydroxy-1-(2H-tetrazol-5-yl)prop-2-en-1-one.
What is the SMILES notation for (E)-3-[1-[(4-fluorophenyl)methyl]pyrrol-3-yl]-3-hydroxy-1-(2H-tetrazol-5-yl)prop-2-en-1-one?
The canonical SMILES for (E)-3-[1-[(4-fluorophenyl)methyl]pyrrol-3-yl]-3-hydroxy-1-(2H-tetrazol-5-yl)prop-2-en-1-one is O=C(/C=C(/O)c1ccn(Cc2ccc(F)cc2)c1)c1nn[nH]n1.
What is the InChIKey of (E)-3-[1-[(4-fluorophenyl)methyl]pyrrol-3-yl]-3-hydroxy-1-(2H-tetrazol-5-yl)prop-2-en-1-one?
The InChIKey is AAMWGMLFMZIKDZ-NTUHNPAUSA-N. The full InChI is InChI=1S/C15H12FN5O2/c16-12-3-1-10(2-4-12)8-21-6-5-11(9-21)13(22)7-14(23)15-17-19-20-18-15/h1-7,9,22H,8H2,(H,17,18,19,20)/b13-7+.
What are the key properties of (E)-3-[1-[(4-fluorophenyl)methyl]pyrrol-3-yl]-3-hydroxy-1-(2H-tetrazol-5-yl)prop-2-en-1-one?
(E)-3-[1-[(4-fluorophenyl)methyl]pyrrol-3-yl]-3-hydroxy-1-(2H-tetrazol-5-yl)prop-2-en-1-one has a molecular weight of 313.29 g/mol, XLogP of 1.97, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[1-[(4-fluorophenyl)methyl]pyrrol-3-yl]-3-hydroxy-1-(2H-tetrazol-5-yl)prop-2-en-1-one is sourced from PubChem (CID 21358889), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).