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

C17H13FN4O4 — CID 69138535

IUPAC1-[(2-fluorophenyl)methyl]-4-[1-hydroxy-3-oxo-3-(1H-1,2,4-triazol-5-yl)prop-1-enyl]pyrrole-2-carboxylic acid
SMILESO=C(C=C(O)c1cc(C(=O)O)n(Cc2ccccc2F)c1)c1ncn[nH]1
InChIInChI=1S/C17H13FN4O4/c18-12-4-2-1-3-10(12)7-22-8-11(5-13(22)17(25)26)14(23)6-15(24)16-19-9-20-21-16/h1-6,8-9,23H,7H2,(H,25,26)(H,19,20,21)
InChIKeyNWMNIJBJACDZQM-UHFFFAOYSA-N
MW356.31 g/mol
LogP2.27
Rot. Bonds6

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

1-[(2-fluorophenyl)methyl]-4-[1-hydroxy-3-oxo-3-(1H-1,2,4-triazol-5-yl)prop-1-enyl]pyrrole-2-carboxylic acid (PubChem CID 69138535) has the molecular formula C17H13FN4O4 and a molecular weight of 356.31 g/mol. Its IUPAC name is 1-[(2-fluorophenyl)methyl]-4-[1-hydroxy-3-oxo-3-(1H-1,2,4-triazol-5-yl)prop-1-enyl]pyrrole-2-carboxylic acid.

Molecular Properties

Compound Name1-[(2-fluorophenyl)methyl]-4-[1-hydroxy-3-oxo-3-(1H-1,2,4-triazol-5-yl)prop-1-enyl]pyrrole-2-carboxylic acid
PubChem CID69138535
Molecular FormulaC17H13FN4O4
Molecular Weight356.31 g/mol
Exact Mass356.09
IUPAC Name1-[(2-fluorophenyl)methyl]-4-[1-hydroxy-3-oxo-3-(1H-1,2,4-triazol-5-yl)prop-1-enyl]pyrrole-2-carboxylic acid
SMILESO=C(C=C(O)c1cc(C(=O)O)n(Cc2ccccc2F)c1)c1ncn[nH]1
InChIInChI=1S/C17H13FN4O4/c18-12-4-2-1-3-10(12)7-22-8-11(5-13(22)17(25)26)14(23)6-15(24)16-19-9-20-21-16/h1-6,8-9,23H,7H2,(H,25,26)(H,19,20,21)
InChIKeyNWMNIJBJACDZQM-UHFFFAOYSA-N
XLogP2.27
TPSA121.10 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.31
LogP ≤ 52.27
H-Bond Donors ≤ 53
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

1-[4-[(3,5-Dibutyl-1,2,4-triazol-1-yl)methyl]phenyl]pyrrole-2-carboxylic acid
CID 9800025
(Z)-1-[1-[(4-fluorophenyl)methyl]pyrrol-2-yl]-3-hydroxy-3-(1H-1,2,4-triazol-5-yl)prop-2-en-1-one
CID 87712403
1H-Pyrrole-2-carboxylic acid, 4-(3-hydroxy-1-oxo-3-(1H-1,2,4-triazol-3-yl)-2-propenyl)-1-(phenylmethyl)-
CID 5482419
1-[4-[[5-Butyl-3-(1,1-difluorobutyl)-1,2,4-triazol-1-yl]methyl]phenyl]pyrrole-2-carboxylic acid
CID 18994913
1-[4-[[5-Butyl-3-(1,1-difluoropentyl)-1,2,4-triazol-1-yl]methyl]phenyl]pyrrole-2-carboxylic acid
CID 18994974
4-[3-(2,4-difluorophenyl)-3-hydroxy-4-(1H-1,2,4-triazol-5-yl)butan-2-yl]pyridine-2-carboxylic acid
CID 56984630
3-[5-benzoyl-1-[(4-fluorophenyl)methyl]pyrrol-3-yl]-3-hydroxy-1-(1H-1,2,4-triazol-5-yl)prop-2-en-1-one
CID 69137850
ethyl 1-[(4-fluorophenyl)methyl]-5-[3-hydroxy-3-(1H-1,2,4-triazol-5-yl)prop-2-enoyl]pyrrole-3-carboxylate
CID 69137865
1-(4-fluorophenyl)sulfonyl-4-[1-hydroxy-3-oxo-3-(1H-1,2,4-triazol-5-yl)prop-1-enyl]pyrrole-2-carboxylic acid
CID 69137921
ethyl 1-[(2-fluorophenyl)methyl]-5-[3-hydroxy-3-(1H-1,2,4-triazol-5-yl)prop-2-enoyl]pyrrole-3-carboxylate
CID 69137964
3-[5-benzoyl-1-[(3-fluorophenyl)methyl]pyrrol-3-yl]-3-hydroxy-1-(1H-1,2,4-triazol-5-yl)prop-2-en-1-one
CID 69138027
1-[(4-fluorophenyl)methyl]-5-[3-hydroxy-3-(2H-tetrazol-5-yl)prop-2-enoyl]pyrrole-3-carboxylic acid
CID 69138044

Frequently Asked Questions

What is the IUPAC name of 1-[(2-fluorophenyl)methyl]-4-[1-hydroxy-3-oxo-3-(1H-1,2,4-triazol-5-yl)prop-1-enyl]pyrrole-2-carboxylic acid?
The IUPAC name of 1-[(2-fluorophenyl)methyl]-4-[1-hydroxy-3-oxo-3-(1H-1,2,4-triazol-5-yl)prop-1-enyl]pyrrole-2-carboxylic acid (CID 69138535) is 1-[(2-fluorophenyl)methyl]-4-[1-hydroxy-3-oxo-3-(1H-1,2,4-triazol-5-yl)prop-1-enyl]pyrrole-2-carboxylic acid.
What is the SMILES notation for 1-[(2-fluorophenyl)methyl]-4-[1-hydroxy-3-oxo-3-(1H-1,2,4-triazol-5-yl)prop-1-enyl]pyrrole-2-carboxylic acid?
The canonical SMILES for 1-[(2-fluorophenyl)methyl]-4-[1-hydroxy-3-oxo-3-(1H-1,2,4-triazol-5-yl)prop-1-enyl]pyrrole-2-carboxylic acid is O=C(C=C(O)c1cc(C(=O)O)n(Cc2ccccc2F)c1)c1ncn[nH]1.
What is the InChIKey of 1-[(2-fluorophenyl)methyl]-4-[1-hydroxy-3-oxo-3-(1H-1,2,4-triazol-5-yl)prop-1-enyl]pyrrole-2-carboxylic acid?
The InChIKey is NWMNIJBJACDZQM-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H13FN4O4/c18-12-4-2-1-3-10(12)7-22-8-11(5-13(22)17(25)26)14(23)6-15(24)16-19-9-20-21-16/h1-6,8-9,23H,7H2,(H,25,26)(H,19,20,21).
What are the key properties of 1-[(2-fluorophenyl)methyl]-4-[1-hydroxy-3-oxo-3-(1H-1,2,4-triazol-5-yl)prop-1-enyl]pyrrole-2-carboxylic acid?
1-[(2-fluorophenyl)methyl]-4-[1-hydroxy-3-oxo-3-(1H-1,2,4-triazol-5-yl)prop-1-enyl]pyrrole-2-carboxylic acid has a molecular weight of 356.31 g/mol, XLogP of 2.27, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2-fluorophenyl)methyl]-4-[1-hydroxy-3-oxo-3-(1H-1,2,4-triazol-5-yl)prop-1-enyl]pyrrole-2-carboxylic acid is sourced from PubChem (CID 69138535), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).