1-benzyl-3-pyridin-3-ylpyrazole-4-carboxylic acid

C16H13N3O2 — CID 2497643

IUPAC1-benzyl-3-pyridin-3-ylpyrazole-4-carboxylic acid
SMILESO=C(O)c1cn(Cc2ccccc2)nc1-c1cccnc1
InChIInChI=1S/C16H13N3O2/c20-16(21)14-11-19(10-12-5-2-1-3-6-12)18-15(14)13-7-4-8-17-9-13/h1-9,11H,10H2,(H,20,21)
InChIKeyIATVJFJAXPSEFH-UHFFFAOYSA-N
MW279.30 g/mol
LogP2.69
Rot. Bonds4

About 1-benzyl-3-pyridin-3-ylpyrazole-4-carboxylic acid

1-benzyl-3-pyridin-3-ylpyrazole-4-carboxylic acid (PubChem CID 2497643) has the molecular formula C16H13N3O2 and a molecular weight of 279.30 g/mol. Its IUPAC name is 1-benzyl-3-pyridin-3-ylpyrazole-4-carboxylic acid.

Molecular Properties

Compound Name1-benzyl-3-pyridin-3-ylpyrazole-4-carboxylic acid
PubChem CID2497643
Molecular FormulaC16H13N3O2
Molecular Weight279.30 g/mol
Exact Mass279.10
IUPAC Name1-benzyl-3-pyridin-3-ylpyrazole-4-carboxylic acid
SMILESO=C(O)c1cn(Cc2ccccc2)nc1-c1cccnc1
InChIInChI=1S/C16H13N3O2/c20-16(21)14-11-19(10-12-5-2-1-3-6-12)18-15(14)13-7-4-8-17-9-13/h1-9,11H,10H2,(H,20,21)
InChIKeyIATVJFJAXPSEFH-UHFFFAOYSA-N
XLogP2.69
TPSA68.01 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.30
LogP ≤ 52.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-benzyl-3-pyridin-3-ylpyrazole-4-carboxylic acid?
The IUPAC name of 1-benzyl-3-pyridin-3-ylpyrazole-4-carboxylic acid (CID 2497643) is 1-benzyl-3-pyridin-3-ylpyrazole-4-carboxylic acid.
What is the SMILES notation for 1-benzyl-3-pyridin-3-ylpyrazole-4-carboxylic acid?
The canonical SMILES for 1-benzyl-3-pyridin-3-ylpyrazole-4-carboxylic acid is O=C(O)c1cn(Cc2ccccc2)nc1-c1cccnc1.
What is the InChIKey of 1-benzyl-3-pyridin-3-ylpyrazole-4-carboxylic acid?
The InChIKey is IATVJFJAXPSEFH-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13N3O2/c20-16(21)14-11-19(10-12-5-2-1-3-6-12)18-15(14)13-7-4-8-17-9-13/h1-9,11H,10H2,(H,20,21).
What are the key properties of 1-benzyl-3-pyridin-3-ylpyrazole-4-carboxylic acid?
1-benzyl-3-pyridin-3-ylpyrazole-4-carboxylic acid has a molecular weight of 279.30 g/mol, XLogP of 2.69, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzyl-3-pyridin-3-ylpyrazole-4-carboxylic acid is sourced from PubChem (CID 2497643), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).