5-methyl-4-(2-phenylethyl)-1H-pyrazole-3-carboxylic acid

C13H14N2O2 — CID 67752248

IUPAC5-methyl-4-(2-phenylethyl)-1H-pyrazole-3-carboxylic acid
SMILESCc1[nH]nc(C(=O)O)c1CCc1ccccc1
InChIInChI=1S/C13H14N2O2/c1-9-11(12(13(16)17)15-14-9)8-7-10-5-3-2-4-6-10/h2-6H,7-8H2,1H3,(H,14,15)(H,16,17)
InChIKeyNLXLFPQIIIEQGQ-UHFFFAOYSA-N
MW230.27 g/mol
LogP2.20
Rot. Bonds4

About 5-methyl-4-(2-phenylethyl)-1H-pyrazole-3-carboxylic acid

5-methyl-4-(2-phenylethyl)-1H-pyrazole-3-carboxylic acid (PubChem CID 67752248) has the molecular formula C13H14N2O2 and a molecular weight of 230.27 g/mol. Its IUPAC name is 5-methyl-4-(2-phenylethyl)-1H-pyrazole-3-carboxylic acid.

Molecular Properties

Compound Name5-methyl-4-(2-phenylethyl)-1H-pyrazole-3-carboxylic acid
PubChem CID67752248
Molecular FormulaC13H14N2O2
Molecular Weight230.27 g/mol
Exact Mass230.11
IUPAC Name5-methyl-4-(2-phenylethyl)-1H-pyrazole-3-carboxylic acid
SMILESCc1[nH]nc(C(=O)O)c1CCc1ccccc1
InChIInChI=1S/C13H14N2O2/c1-9-11(12(13(16)17)15-14-9)8-7-10-5-3-2-4-6-10/h2-6H,7-8H2,1H3,(H,14,15)(H,16,17)
InChIKeyNLXLFPQIIIEQGQ-UHFFFAOYSA-N
XLogP2.20
TPSA65.98 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500230.27
LogP ≤ 52.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 5-methyl-4-(2-phenylethyl)-1H-pyrazole-3-carboxylic acid?
The IUPAC name of 5-methyl-4-(2-phenylethyl)-1H-pyrazole-3-carboxylic acid (CID 67752248) is 5-methyl-4-(2-phenylethyl)-1H-pyrazole-3-carboxylic acid.
What is the SMILES notation for 5-methyl-4-(2-phenylethyl)-1H-pyrazole-3-carboxylic acid?
The canonical SMILES for 5-methyl-4-(2-phenylethyl)-1H-pyrazole-3-carboxylic acid is Cc1[nH]nc(C(=O)O)c1CCc1ccccc1.
What is the InChIKey of 5-methyl-4-(2-phenylethyl)-1H-pyrazole-3-carboxylic acid?
The InChIKey is NLXLFPQIIIEQGQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14N2O2/c1-9-11(12(13(16)17)15-14-9)8-7-10-5-3-2-4-6-10/h2-6H,7-8H2,1H3,(H,14,15)(H,16,17).
What are the key properties of 5-methyl-4-(2-phenylethyl)-1H-pyrazole-3-carboxylic acid?
5-methyl-4-(2-phenylethyl)-1H-pyrazole-3-carboxylic acid has a molecular weight of 230.27 g/mol, XLogP of 2.20, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methyl-4-(2-phenylethyl)-1H-pyrazole-3-carboxylic acid is sourced from PubChem (CID 67752248), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).