1-ethyl-4-phenylpyrazole-3-carboxylic acid

C12H12N2O2 — CID 67143012

IUPAC1-ethyl-4-phenylpyrazole-3-carboxylic acid
SMILESCCn1cc(-c2ccccc2)c(C(=O)O)n1
InChIInChI=1S/C12H12N2O2/c1-2-14-8-10(11(13-14)12(15)16)9-6-4-3-5-7-9/h3-8H,2H2,1H3,(H,15,16)
InChIKeyUSYGGNRPIHUXGC-UHFFFAOYSA-N
MW216.24 g/mol
LogP2.27
Rot. Bonds3

About 1-ethyl-4-phenylpyrazole-3-carboxylic acid

1-ethyl-4-phenylpyrazole-3-carboxylic acid (PubChem CID 67143012) has the molecular formula C12H12N2O2 and a molecular weight of 216.24 g/mol. Its IUPAC name is 1-ethyl-4-phenylpyrazole-3-carboxylic acid.

Molecular Properties

Compound Name1-ethyl-4-phenylpyrazole-3-carboxylic acid
PubChem CID67143012
Molecular FormulaC12H12N2O2
Molecular Weight216.24 g/mol
Exact Mass216.09
IUPAC Name1-ethyl-4-phenylpyrazole-3-carboxylic acid
SMILESCCn1cc(-c2ccccc2)c(C(=O)O)n1
InChIInChI=1S/C12H12N2O2/c1-2-14-8-10(11(13-14)12(15)16)9-6-4-3-5-7-9/h3-8H,2H2,1H3,(H,15,16)
InChIKeyUSYGGNRPIHUXGC-UHFFFAOYSA-N
XLogP2.27
TPSA55.12 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500216.24
LogP ≤ 52.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-ethyl-4-phenylpyrazole-3-carboxylic acid?
The IUPAC name of 1-ethyl-4-phenylpyrazole-3-carboxylic acid (CID 67143012) is 1-ethyl-4-phenylpyrazole-3-carboxylic acid.
What is the SMILES notation for 1-ethyl-4-phenylpyrazole-3-carboxylic acid?
The canonical SMILES for 1-ethyl-4-phenylpyrazole-3-carboxylic acid is CCn1cc(-c2ccccc2)c(C(=O)O)n1.
What is the InChIKey of 1-ethyl-4-phenylpyrazole-3-carboxylic acid?
The InChIKey is USYGGNRPIHUXGC-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12N2O2/c1-2-14-8-10(11(13-14)12(15)16)9-6-4-3-5-7-9/h3-8H,2H2,1H3,(H,15,16).
What are the key properties of 1-ethyl-4-phenylpyrazole-3-carboxylic acid?
1-ethyl-4-phenylpyrazole-3-carboxylic acid has a molecular weight of 216.24 g/mol, XLogP of 2.27, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-4-phenylpyrazole-3-carboxylic acid is sourced from PubChem (CID 67143012), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).