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

C15H12FN5O2 — CID 59094077

IUPAC(Z)-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-QPEQYQDCSA-N
MW313.29 g/mol
LogP1.97
Rot. Bonds5

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

(Z)-3-[1-[(4-fluorophenyl)methyl]pyrrol-3-yl]-3-hydroxy-1-(2H-tetrazol-5-yl)prop-2-en-1-one (PubChem CID 59094077) has the molecular formula C15H12FN5O2 and a molecular weight of 313.29 g/mol. Its IUPAC name is (Z)-3-[1-[(4-fluorophenyl)methyl]pyrrol-3-yl]-3-hydroxy-1-(2H-tetrazol-5-yl)prop-2-en-1-one.

Molecular Properties

Compound Name(Z)-3-[1-[(4-fluorophenyl)methyl]pyrrol-3-yl]-3-hydroxy-1-(2H-tetrazol-5-yl)prop-2-en-1-one
PubChem CID59094077
Molecular FormulaC15H12FN5O2
Molecular Weight313.29 g/mol
Exact Mass313.10
IUPAC Name(Z)-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-QPEQYQDCSA-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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Related Compounds

2-Propen-1-one, 3-hydroxy-1-(4-(2-phenylethyl)-1H-pyrrol-3-yl)-3-(1H-tetrazol-5-yl)-
CID 489188
(Z)-1-[1-[(4-fluorophenyl)methyl]pyrrol-2-yl]-3-hydroxy-3-(2H-tetrazol-5-yl)prop-2-en-1-one
CID 59110099
3-[1-[(2-fluorophenyl)methyl]pyrazol-3-yl]-3-hydroxy-1-(2H-tetrazol-5-yl)prop-2-en-1-one
CID 69137824
1-[(2-fluorophenyl)methyl]-4-[1-hydroxy-3-oxo-3-(2H-tetrazol-5-yl)prop-1-enyl]pyrrole-2-carboxylic acid
CID 69138065
1-[1-[(4-fluorophenyl)methyl]pyrrol-2-yl]-3-hydroxy-3-(2H-tetrazol-5-yl)prop-2-en-1-one
CID 69138124
3-[4-ethyl-1-[(4-fluorophenyl)methyl]pyrrol-3-yl]-3-hydroxy-1-(1H-1,2,4-triazol-5-yl)prop-2-en-1-one
CID 69138133
3-[1-[(4-fluorophenyl)methyl]pyrrol-3-yl]-3-hydroxy-1-(2H-tetrazol-5-yl)prop-2-en-1-one
CID 69138299
3-[1-[(4-fluorophenyl)methyl]pyrrol-3-yl]-1-(2H-tetrazol-5-yl)propane-1,2-dione
CID 69138302
3-[1-[(4-fluorophenyl)methyl]pyrrol-3-yl]-3-hydroxy-1-(1H-1,2,4-triazol-5-yl)prop-2-en-1-one
CID 69138308
3-[4-ethyl-1-(4-fluorophenyl)sulfonylpyrrol-3-yl]-3-hydroxy-1-(2H-tetrazol-5-yl)prop-2-en-1-one
CID 69138331
3-[1-(4-fluorophenyl)sulfonylpyrrol-3-yl]-3-hydroxy-1-(2H-tetrazol-5-yl)prop-2-en-1-one
CID 69138430
3-[5-benzoyl-1-[(3-fluorophenyl)methyl]pyrrol-3-yl]-3-hydroxy-1-(2H-tetrazol-5-yl)prop-2-en-1-one
CID 69138465

Frequently Asked Questions

What is the IUPAC name of (Z)-3-[1-[(4-fluorophenyl)methyl]pyrrol-3-yl]-3-hydroxy-1-(2H-tetrazol-5-yl)prop-2-en-1-one?
The IUPAC name of (Z)-3-[1-[(4-fluorophenyl)methyl]pyrrol-3-yl]-3-hydroxy-1-(2H-tetrazol-5-yl)prop-2-en-1-one (CID 59094077) is (Z)-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 (Z)-3-[1-[(4-fluorophenyl)methyl]pyrrol-3-yl]-3-hydroxy-1-(2H-tetrazol-5-yl)prop-2-en-1-one?
The canonical SMILES for (Z)-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 (Z)-3-[1-[(4-fluorophenyl)methyl]pyrrol-3-yl]-3-hydroxy-1-(2H-tetrazol-5-yl)prop-2-en-1-one?
The InChIKey is AAMWGMLFMZIKDZ-QPEQYQDCSA-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 (Z)-3-[1-[(4-fluorophenyl)methyl]pyrrol-3-yl]-3-hydroxy-1-(2H-tetrazol-5-yl)prop-2-en-1-one?
(Z)-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 (Z)-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 59094077), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).