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

C12H12N2O2 — CID 11830866

IUPAC5-(2-phenylethyl)-1H-pyrazole-3-carboxylic acid
SMILESO=C(O)c1cc(CCc2ccccc2)[nH]n1
InChIInChI=1S/C12H12N2O2/c15-12(16)11-8-10(13-14-11)7-6-9-4-2-1-3-5-9/h1-5,8H,6-7H2,(H,13,14)(H,15,16)
InChIKeyHHEBXMNODWRUEV-UHFFFAOYSA-N
MW216.24 g/mol
LogP1.89
Rot. Bonds4

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

5-(2-phenylethyl)-1H-pyrazole-3-carboxylic acid (PubChem CID 11830866) has the molecular formula C12H12N2O2 and a molecular weight of 216.24 g/mol. Its IUPAC name is 5-(2-phenylethyl)-1H-pyrazole-3-carboxylic acid.

Molecular Properties

Compound Name5-(2-phenylethyl)-1H-pyrazole-3-carboxylic acid
PubChem CID11830866
Molecular FormulaC12H12N2O2
Molecular Weight216.24 g/mol
Exact Mass216.09
IUPAC Name5-(2-phenylethyl)-1H-pyrazole-3-carboxylic acid
SMILESO=C(O)c1cc(CCc2ccccc2)[nH]n1
InChIInChI=1S/C12H12N2O2/c15-12(16)11-8-10(13-14-11)7-6-9-4-2-1-3-5-9/h1-5,8H,6-7H2,(H,13,14)(H,15,16)
InChIKeyHHEBXMNODWRUEV-UHFFFAOYSA-N
XLogP1.89
TPSA65.98 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500216.24
LogP ≤ 51.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 5-(2-phenylethyl)-1H-pyrazole-3-carboxylic acid?
The IUPAC name of 5-(2-phenylethyl)-1H-pyrazole-3-carboxylic acid (CID 11830866) is 5-(2-phenylethyl)-1H-pyrazole-3-carboxylic acid.
What is the SMILES notation for 5-(2-phenylethyl)-1H-pyrazole-3-carboxylic acid?
The canonical SMILES for 5-(2-phenylethyl)-1H-pyrazole-3-carboxylic acid is O=C(O)c1cc(CCc2ccccc2)[nH]n1.
What is the InChIKey of 5-(2-phenylethyl)-1H-pyrazole-3-carboxylic acid?
The InChIKey is HHEBXMNODWRUEV-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12N2O2/c15-12(16)11-8-10(13-14-11)7-6-9-4-2-1-3-5-9/h1-5,8H,6-7H2,(H,13,14)(H,15,16).
What are the key properties of 5-(2-phenylethyl)-1H-pyrazole-3-carboxylic acid?
5-(2-phenylethyl)-1H-pyrazole-3-carboxylic acid has a molecular weight of 216.24 g/mol, XLogP of 1.89, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(2-phenylethyl)-1H-pyrazole-3-carboxylic acid is sourced from PubChem (CID 11830866), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).