1-(3-methylphenyl)-3-pyridin-3-ylpyrazole-5-carboxylic acid

C16H13N3O2 — CID 2381730

IUPAC1-(3-methylphenyl)-3-pyridin-3-ylpyrazole-5-carboxylic acid
SMILESCc1cccc(-n2nc(-c3cccnc3)cc2C(=O)O)c1
InChIInChI=1S/C16H13N3O2/c1-11-4-2-6-13(8-11)19-15(16(20)21)9-14(18-19)12-5-3-7-17-10-12/h2-10H,1H3,(H,20,21)
InChIKeyKKTPGTQWGOKJJV-UHFFFAOYSA-N
MW279.30 g/mol
LogP2.94
Rot. Bonds3

About 1-(3-methylphenyl)-3-pyridin-3-ylpyrazole-5-carboxylic acid

1-(3-methylphenyl)-3-pyridin-3-ylpyrazole-5-carboxylic acid (PubChem CID 2381730) has the molecular formula C16H13N3O2 and a molecular weight of 279.30 g/mol. Its IUPAC name is 1-(3-methylphenyl)-3-pyridin-3-ylpyrazole-5-carboxylic acid.

Molecular Properties

Compound Name1-(3-methylphenyl)-3-pyridin-3-ylpyrazole-5-carboxylic acid
PubChem CID2381730
Molecular FormulaC16H13N3O2
Molecular Weight279.30 g/mol
Exact Mass279.10
IUPAC Name1-(3-methylphenyl)-3-pyridin-3-ylpyrazole-5-carboxylic acid
SMILESCc1cccc(-n2nc(-c3cccnc3)cc2C(=O)O)c1
InChIInChI=1S/C16H13N3O2/c1-11-4-2-6-13(8-11)19-15(16(20)21)9-14(18-19)12-5-3-7-17-10-12/h2-10H,1H3,(H,20,21)
InChIKeyKKTPGTQWGOKJJV-UHFFFAOYSA-N
XLogP2.94
TPSA68.01 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.30
LogP ≤ 52.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-(3-methylphenyl)-3-pyridin-3-ylpyrazole-5-carboxylic acid?
The IUPAC name of 1-(3-methylphenyl)-3-pyridin-3-ylpyrazole-5-carboxylic acid (CID 2381730) is 1-(3-methylphenyl)-3-pyridin-3-ylpyrazole-5-carboxylic acid.
What is the SMILES notation for 1-(3-methylphenyl)-3-pyridin-3-ylpyrazole-5-carboxylic acid?
The canonical SMILES for 1-(3-methylphenyl)-3-pyridin-3-ylpyrazole-5-carboxylic acid is Cc1cccc(-n2nc(-c3cccnc3)cc2C(=O)O)c1.
What is the InChIKey of 1-(3-methylphenyl)-3-pyridin-3-ylpyrazole-5-carboxylic acid?
The InChIKey is KKTPGTQWGOKJJV-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13N3O2/c1-11-4-2-6-13(8-11)19-15(16(20)21)9-14(18-19)12-5-3-7-17-10-12/h2-10H,1H3,(H,20,21).
What are the key properties of 1-(3-methylphenyl)-3-pyridin-3-ylpyrazole-5-carboxylic acid?
1-(3-methylphenyl)-3-pyridin-3-ylpyrazole-5-carboxylic acid has a molecular weight of 279.30 g/mol, XLogP of 2.94, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-methylphenyl)-3-pyridin-3-ylpyrazole-5-carboxylic acid is sourced from PubChem (CID 2381730), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).