5-(2-formylpyrrol-1-yl)-1-phenylpyrazole-4-carboxylic acid

C15H11N3O3 — CID 4201603

IUPAC5-(2-formylpyrrol-1-yl)-1-phenylpyrazole-4-carboxylic acid
SMILESO=Cc1cccn1-c1c(C(=O)O)cnn1-c1ccccc1
InChIInChI=1S/C15H11N3O3/c19-10-12-7-4-8-17(12)14-13(15(20)21)9-16-18(14)11-5-2-1-3-6-11/h1-10H,(H,20,21)
InChIKeyFSDBBTBXAMNMDO-UHFFFAOYSA-N
MW281.27 g/mol
LogP2.17
Rot. Bonds4

About 5-(2-formylpyrrol-1-yl)-1-phenylpyrazole-4-carboxylic acid

5-(2-formylpyrrol-1-yl)-1-phenylpyrazole-4-carboxylic acid (PubChem CID 4201603) has the molecular formula C15H11N3O3 and a molecular weight of 281.27 g/mol. Its IUPAC name is 5-(2-formylpyrrol-1-yl)-1-phenylpyrazole-4-carboxylic acid.

Molecular Properties

Compound Name5-(2-formylpyrrol-1-yl)-1-phenylpyrazole-4-carboxylic acid
PubChem CID4201603
Molecular FormulaC15H11N3O3
Molecular Weight281.27 g/mol
Exact Mass281.08
IUPAC Name5-(2-formylpyrrol-1-yl)-1-phenylpyrazole-4-carboxylic acid
SMILESO=Cc1cccn1-c1c(C(=O)O)cnn1-c1ccccc1
InChIInChI=1S/C15H11N3O3/c19-10-12-7-4-8-17(12)14-13(15(20)21)9-16-18(14)11-5-2-1-3-6-11/h1-10H,(H,20,21)
InChIKeyFSDBBTBXAMNMDO-UHFFFAOYSA-N
XLogP2.17
TPSA77.12 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.27
LogP ≤ 52.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

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Related Compounds

methyl 5-(2-formyl-1H-pyrrol-1-yl)-1-phenyl-1H-pyrazole-4-carboxylate
CID 4201600
1H-Pyrazole-4-carboxylic acid, 1-phenyl-5-(1H-pyrrol-1-yl)-
CID 2765904
ethyl 5-{2-[2-(diethylamino)-2-oxoacetyl]-1H-pyrrol-1-yl}-1-phenyl-1H-pyrazole-4-carboxylate
CID 2767880
ethyl 5-[2-(2-anilino-2-oxoacetyl)-1H-pyrrol-1-yl]-1-phenyl-1H-pyrazole-4-carboxylate
CID 2767888
Methyl 3-methyl-1-phenyl-5-pyrrol-1-ylpyrazole-4-carboxylate
CID 9550534
3-Methyl-1-phenyl-5-(1H-pyrrol-1-yl)-1H-pyrazole-4-carboxylic acid
CID 9551715
ethyl 5-{2-[2-(dimethylamino)-2-oxoacetyl]-1H-pyrrol-1-yl}-1-phenyl-1H-pyrazole-4-carboxylate
CID 2767884
methyl 1-(4-fluorophenyl)-3-methyl-5-(1H-pyrrol-1-yl)-1H-pyrazole-4-carboxylate
CID 16011760
ethyl 1-phenyl-5-(1H-pyrrol-1-yl)-1H-pyrazole-4-carboxylate
CID 2765903
3-methyl-1-(4-methylphenyl)-5-(1H-pyrrol-1-yl)-1H-pyrazole-4-carboxylic acid
CID 16011788
1H-Pyrazole-4-carboxylic acid, 1-(4-chlorophenyl)-5-(1H-pyrrol-1-yl)-
CID 3087985
1-(4-fluorophenyl)-5-(1H-pyrrol-1-yl)-1H-pyrazole-4-carboxylic acid
CID 17541241

Frequently Asked Questions

What is the IUPAC name of 5-(2-formylpyrrol-1-yl)-1-phenylpyrazole-4-carboxylic acid?
The IUPAC name of 5-(2-formylpyrrol-1-yl)-1-phenylpyrazole-4-carboxylic acid (CID 4201603) is 5-(2-formylpyrrol-1-yl)-1-phenylpyrazole-4-carboxylic acid.
What is the SMILES notation for 5-(2-formylpyrrol-1-yl)-1-phenylpyrazole-4-carboxylic acid?
The canonical SMILES for 5-(2-formylpyrrol-1-yl)-1-phenylpyrazole-4-carboxylic acid is O=Cc1cccn1-c1c(C(=O)O)cnn1-c1ccccc1.
What is the InChIKey of 5-(2-formylpyrrol-1-yl)-1-phenylpyrazole-4-carboxylic acid?
The InChIKey is FSDBBTBXAMNMDO-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H11N3O3/c19-10-12-7-4-8-17(12)14-13(15(20)21)9-16-18(14)11-5-2-1-3-6-11/h1-10H,(H,20,21).
What are the key properties of 5-(2-formylpyrrol-1-yl)-1-phenylpyrazole-4-carboxylic acid?
5-(2-formylpyrrol-1-yl)-1-phenylpyrazole-4-carboxylic acid has a molecular weight of 281.27 g/mol, XLogP of 2.17, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(2-formylpyrrol-1-yl)-1-phenylpyrazole-4-carboxylic acid is sourced from PubChem (CID 4201603), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).