1-[5-(1-benzylpyrazol-4-yl)-1-methyl-2-oxo-4-pyridinyl]pyrrole-3-carboxylic acid

C21H18N4O3 — CID 135355388

IUPAC1-[5-(1-benzylpyrazol-4-yl)-1-methyl-2-oxo-4-pyridinyl]pyrrole-3-carboxylic acid
SMILESCn1cc(-c2cnn(Cc3ccccc3)c2)c(-n2ccc(C(=O)O)c2)cc1=O
InChIInChI=1S/C21H18N4O3/c1-23-14-18(17-10-22-25(13-17)11-15-5-3-2-4-6-15)19(9-20(23)26)24-8-7-16(12-24)21(27)28/h2-10,12-14H,11H2,1H3,(H,27,28)
InChIKeyVOOQQGVQGVTNHW-UHFFFAOYSA-N
MW374.40 g/mol
LogP2.79
Rot. Bonds5

About 1-[5-(1-benzylpyrazol-4-yl)-1-methyl-2-oxo-4-pyridinyl]pyrrole-3-carboxylic acid

1-[5-(1-benzylpyrazol-4-yl)-1-methyl-2-oxo-4-pyridinyl]pyrrole-3-carboxylic acid (PubChem CID 135355388) has the molecular formula C21H18N4O3 and a molecular weight of 374.40 g/mol. Its IUPAC name is 1-[5-(1-benzylpyrazol-4-yl)-1-methyl-2-oxo-4-pyridinyl]pyrrole-3-carboxylic acid.

Molecular Properties

Compound Name1-[5-(1-benzylpyrazol-4-yl)-1-methyl-2-oxo-4-pyridinyl]pyrrole-3-carboxylic acid
PubChem CID135355388
Molecular FormulaC21H18N4O3
Molecular Weight374.40 g/mol
Exact Mass374.14
IUPAC Name1-[5-(1-benzylpyrazol-4-yl)-1-methyl-2-oxo-4-pyridinyl]pyrrole-3-carboxylic acid
SMILESCn1cc(-c2cnn(Cc3ccccc3)c2)c(-n2ccc(C(=O)O)c2)cc1=O
InChIInChI=1S/C21H18N4O3/c1-23-14-18(17-10-22-25(13-17)11-15-5-3-2-4-6-15)19(9-20(23)26)24-8-7-16(12-24)21(27)28/h2-10,12-14H,11H2,1H3,(H,27,28)
InChIKeyVOOQQGVQGVTNHW-UHFFFAOYSA-N
XLogP2.79
TPSA82.05 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.40
LogP ≤ 52.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-[5-(1-benzylpyrazol-4-yl)-1-methyl-2-oxo-4-pyridinyl]pyrrole-3-carboxylic acid?
The IUPAC name of 1-[5-(1-benzylpyrazol-4-yl)-1-methyl-2-oxo-4-pyridinyl]pyrrole-3-carboxylic acid (CID 135355388) is 1-[5-(1-benzylpyrazol-4-yl)-1-methyl-2-oxo-4-pyridinyl]pyrrole-3-carboxylic acid.
What is the SMILES notation for 1-[5-(1-benzylpyrazol-4-yl)-1-methyl-2-oxo-4-pyridinyl]pyrrole-3-carboxylic acid?
The canonical SMILES for 1-[5-(1-benzylpyrazol-4-yl)-1-methyl-2-oxo-4-pyridinyl]pyrrole-3-carboxylic acid is Cn1cc(-c2cnn(Cc3ccccc3)c2)c(-n2ccc(C(=O)O)c2)cc1=O.
What is the InChIKey of 1-[5-(1-benzylpyrazol-4-yl)-1-methyl-2-oxo-4-pyridinyl]pyrrole-3-carboxylic acid?
The InChIKey is VOOQQGVQGVTNHW-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18N4O3/c1-23-14-18(17-10-22-25(13-17)11-15-5-3-2-4-6-15)19(9-20(23)26)24-8-7-16(12-24)21(27)28/h2-10,12-14H,11H2,1H3,(H,27,28).
What are the key properties of 1-[5-(1-benzylpyrazol-4-yl)-1-methyl-2-oxo-4-pyridinyl]pyrrole-3-carboxylic acid?
1-[5-(1-benzylpyrazol-4-yl)-1-methyl-2-oxo-4-pyridinyl]pyrrole-3-carboxylic acid has a molecular weight of 374.40 g/mol, XLogP of 2.79, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-(1-benzylpyrazol-4-yl)-1-methyl-2-oxo-4-pyridinyl]pyrrole-3-carboxylic acid is sourced from PubChem (CID 135355388), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).