5-methyl-4-[(3-pyridin-4-ylphenyl)methyl]-1H-pyrazole-3-carboxylic acid

C17H15N3O2 — CID 71455285

IUPAC5-methyl-4-[(3-pyridin-4-ylphenyl)methyl]-1H-pyrazole-3-carboxylic acid
SMILESCc1[nH]nc(C(=O)O)c1Cc1cccc(-c2ccncc2)c1
InChIInChI=1S/C17H15N3O2/c1-11-15(16(17(21)22)20-19-11)10-12-3-2-4-14(9-12)13-5-7-18-8-6-13/h2-9H,10H2,1H3,(H,19,20)(H,21,22)
InChIKeyOKLLFGJYTCFXIM-UHFFFAOYSA-N
MW293.33 g/mol
LogP3.07
Rot. Bonds4

About 5-methyl-4-[(3-pyridin-4-ylphenyl)methyl]-1H-pyrazole-3-carboxylic acid

5-methyl-4-[(3-pyridin-4-ylphenyl)methyl]-1H-pyrazole-3-carboxylic acid (PubChem CID 71455285) has the molecular formula C17H15N3O2 and a molecular weight of 293.33 g/mol. Its IUPAC name is 5-methyl-4-[(3-pyridin-4-ylphenyl)methyl]-1H-pyrazole-3-carboxylic acid.

Molecular Properties

Compound Name5-methyl-4-[(3-pyridin-4-ylphenyl)methyl]-1H-pyrazole-3-carboxylic acid
PubChem CID71455285
Molecular FormulaC17H15N3O2
Molecular Weight293.33 g/mol
Exact Mass293.12
IUPAC Name5-methyl-4-[(3-pyridin-4-ylphenyl)methyl]-1H-pyrazole-3-carboxylic acid
SMILESCc1[nH]nc(C(=O)O)c1Cc1cccc(-c2ccncc2)c1
InChIInChI=1S/C17H15N3O2/c1-11-15(16(17(21)22)20-19-11)10-12-3-2-4-14(9-12)13-5-7-18-8-6-13/h2-9H,10H2,1H3,(H,19,20)(H,21,22)
InChIKeyOKLLFGJYTCFXIM-UHFFFAOYSA-N
XLogP3.07
TPSA78.87 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.33
LogP ≤ 53.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 5-methyl-4-[(3-pyridin-4-ylphenyl)methyl]-1H-pyrazole-3-carboxylic acid?
The IUPAC name of 5-methyl-4-[(3-pyridin-4-ylphenyl)methyl]-1H-pyrazole-3-carboxylic acid (CID 71455285) is 5-methyl-4-[(3-pyridin-4-ylphenyl)methyl]-1H-pyrazole-3-carboxylic acid.
What is the SMILES notation for 5-methyl-4-[(3-pyridin-4-ylphenyl)methyl]-1H-pyrazole-3-carboxylic acid?
The canonical SMILES for 5-methyl-4-[(3-pyridin-4-ylphenyl)methyl]-1H-pyrazole-3-carboxylic acid is Cc1[nH]nc(C(=O)O)c1Cc1cccc(-c2ccncc2)c1.
What is the InChIKey of 5-methyl-4-[(3-pyridin-4-ylphenyl)methyl]-1H-pyrazole-3-carboxylic acid?
The InChIKey is OKLLFGJYTCFXIM-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15N3O2/c1-11-15(16(17(21)22)20-19-11)10-12-3-2-4-14(9-12)13-5-7-18-8-6-13/h2-9H,10H2,1H3,(H,19,20)(H,21,22).
What are the key properties of 5-methyl-4-[(3-pyridin-4-ylphenyl)methyl]-1H-pyrazole-3-carboxylic acid?
5-methyl-4-[(3-pyridin-4-ylphenyl)methyl]-1H-pyrazole-3-carboxylic acid has a molecular weight of 293.33 g/mol, XLogP of 3.07, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methyl-4-[(3-pyridin-4-ylphenyl)methyl]-1H-pyrazole-3-carboxylic acid is sourced from PubChem (CID 71455285), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).