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

C11H10N4O4 — CID 21358916

IUPAC4-[(E)-1-hydroxy-3-oxo-3-(1H-1,2,4-triazol-5-yl)prop-1-enyl]-1-methylpyrrole-2-carboxylic acid
SMILESCn1cc(/C(O)=C\C(=O)c2ncn[nH]2)cc1C(=O)O
InChIInChI=1S/C11H10N4O4/c1-15-4-6(2-7(15)11(18)19)8(16)3-9(17)10-12-5-13-14-10/h2-5,16H,1H3,(H,18,19)(H,12,13,14)/b8-3+
InChIKeyOPQUPDMEWPCKSA-FPYGCLRLSA-N
MW262.23 g/mol
LogP0.62
Rot. Bonds4

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

4-[(E)-1-hydroxy-3-oxo-3-(1H-1,2,4-triazol-5-yl)prop-1-enyl]-1-methylpyrrole-2-carboxylic acid (PubChem CID 21358916) has the molecular formula C11H10N4O4 and a molecular weight of 262.23 g/mol. Its IUPAC name is 4-[(E)-1-hydroxy-3-oxo-3-(1H-1,2,4-triazol-5-yl)prop-1-enyl]-1-methylpyrrole-2-carboxylic acid.

Molecular Properties

Compound Name4-[(E)-1-hydroxy-3-oxo-3-(1H-1,2,4-triazol-5-yl)prop-1-enyl]-1-methylpyrrole-2-carboxylic acid
PubChem CID21358916
Molecular FormulaC11H10N4O4
Molecular Weight262.23 g/mol
Exact Mass262.07
IUPAC Name4-[(E)-1-hydroxy-3-oxo-3-(1H-1,2,4-triazol-5-yl)prop-1-enyl]-1-methylpyrrole-2-carboxylic acid
SMILESCn1cc(/C(O)=C\C(=O)c2ncn[nH]2)cc1C(=O)O
InChIInChI=1S/C11H10N4O4/c1-15-4-6(2-7(15)11(18)19)8(16)3-9(17)10-12-5-13-14-10/h2-5,16H,1H3,(H,18,19)(H,12,13,14)/b8-3+
InChIKeyOPQUPDMEWPCKSA-FPYGCLRLSA-N
XLogP0.62
TPSA121.10 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.23
LogP ≤ 50.62
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

3-[1-[(4-aminophenyl)methyl]pyrazol-4-yl]-3-hydroxy-1-(1H-1,2,4-triazol-5-yl)prop-2-en-1-one
CID 69138375
4-acetyl-1-methylpyrrole-2-carboxylic acid
CID 2764240
1-[4-benzoyl-1-[(4-fluorophenyl)methyl]pyrrol-2-yl]-3-hydroxy-3-(1H-1,2,4-triazol-5-yl)prop-2-en-1-one
CID 69141229
1-methyl-4-(1H-1,2,4-triazol-5-ylsulfamoyl)pyrrole-2-carboxylic acid
CID 63666659
3-hydroxy-3-[5-(pyridin-4-ylmethyl)thiophen-3-yl]-1-(1H-1,2,4-triazol-5-yl)prop-2-en-1-one
CID 69137816
3-hydroxy-1-(1H-1,2,4-triazol-5-yl)-3-[5-[2-(trifluoromethyl)phenyl]sulfanylfuran-3-yl]prop-2-en-1-one
CID 69138376
1-[4-benzoyl-1-(pyridin-2-ylmethyl)pyrrol-2-yl]-3-hydroxy-3-(1H-1,2,4-triazol-5-yl)prop-2-en-1-one
CID 69138025
3-hydroxy-3-[5-(pyridin-2-ylmethyl)thiophen-3-yl]-1-(1H-1,2,4-triazol-5-yl)prop-2-en-1-one
CID 69140827
4-methoxycarbonyl-1-methylpyrrole-2-carboxylic acid
CID 171713576
3-hydroxy-1-(1H-1,2,4-triazol-5-yl)-3-[5-[[3-(trifluoromethyl)phenyl]methyl]furan-3-yl]prop-2-en-1-one
CID 69140675
3-hydroxy-1-(1H-1,2,4-triazol-5-yl)-3-[5-[3-(trifluoromethyl)phenoxy]furan-3-yl]prop-2-en-1-one
CID 69140725
1-[2-(4-fluorophenyl)sulfonylpyrazol-3-yl]-3-hydroxy-3-(1H-1,2,4-triazol-5-yl)prop-2-en-1-one
CID 69139005

Frequently Asked Questions

What is the IUPAC name of 4-[(E)-1-hydroxy-3-oxo-3-(1H-1,2,4-triazol-5-yl)prop-1-enyl]-1-methylpyrrole-2-carboxylic acid?
The IUPAC name of 4-[(E)-1-hydroxy-3-oxo-3-(1H-1,2,4-triazol-5-yl)prop-1-enyl]-1-methylpyrrole-2-carboxylic acid (CID 21358916) is 4-[(E)-1-hydroxy-3-oxo-3-(1H-1,2,4-triazol-5-yl)prop-1-enyl]-1-methylpyrrole-2-carboxylic acid.
What is the SMILES notation for 4-[(E)-1-hydroxy-3-oxo-3-(1H-1,2,4-triazol-5-yl)prop-1-enyl]-1-methylpyrrole-2-carboxylic acid?
The canonical SMILES for 4-[(E)-1-hydroxy-3-oxo-3-(1H-1,2,4-triazol-5-yl)prop-1-enyl]-1-methylpyrrole-2-carboxylic acid is Cn1cc(/C(O)=C\C(=O)c2ncn[nH]2)cc1C(=O)O.
What is the InChIKey of 4-[(E)-1-hydroxy-3-oxo-3-(1H-1,2,4-triazol-5-yl)prop-1-enyl]-1-methylpyrrole-2-carboxylic acid?
The InChIKey is OPQUPDMEWPCKSA-FPYGCLRLSA-N. The full InChI is InChI=1S/C11H10N4O4/c1-15-4-6(2-7(15)11(18)19)8(16)3-9(17)10-12-5-13-14-10/h2-5,16H,1H3,(H,18,19)(H,12,13,14)/b8-3+.
What are the key properties of 4-[(E)-1-hydroxy-3-oxo-3-(1H-1,2,4-triazol-5-yl)prop-1-enyl]-1-methylpyrrole-2-carboxylic acid?
4-[(E)-1-hydroxy-3-oxo-3-(1H-1,2,4-triazol-5-yl)prop-1-enyl]-1-methylpyrrole-2-carboxylic acid has a molecular weight of 262.23 g/mol, XLogP of 0.62, 4 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(E)-1-hydroxy-3-oxo-3-(1H-1,2,4-triazol-5-yl)prop-1-enyl]-1-methylpyrrole-2-carboxylic acid is sourced from PubChem (CID 21358916), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).