3,5-dimethyl-1-phenylpyrazole-4-carboxylic acid

C12H12N2O2 — CID 612275

IUPAC3,5-dimethyl-1-phenylpyrazole-4-carboxylic acid
SMILESCc1nn(-c2ccccc2)c(C)c1C(=O)O
InChIInChI=1S/C12H12N2O2/c1-8-11(12(15)16)9(2)14(13-8)10-6-4-3-5-7-10/h3-7H,1-2H3,(H,15,16)
InChIKeyLPYTYYLNGJGJGW-UHFFFAOYSA-N
MW216.24 g/mol
LogP2.19
Rot. Bonds2

About 3,5-dimethyl-1-phenylpyrazole-4-carboxylic acid

3,5-dimethyl-1-phenylpyrazole-4-carboxylic acid (PubChem CID 612275) has the molecular formula C12H12N2O2 and a molecular weight of 216.24 g/mol. Its IUPAC name is 3,5-dimethyl-1-phenylpyrazole-4-carboxylic acid.

Molecular Properties

Compound Name3,5-dimethyl-1-phenylpyrazole-4-carboxylic acid
PubChem CID612275
Molecular FormulaC12H12N2O2
Molecular Weight216.24 g/mol
Exact Mass216.09
IUPAC Name3,5-dimethyl-1-phenylpyrazole-4-carboxylic acid
SMILESCc1nn(-c2ccccc2)c(C)c1C(=O)O
InChIInChI=1S/C12H12N2O2/c1-8-11(12(15)16)9(2)14(13-8)10-6-4-3-5-7-10/h3-7H,1-2H3,(H,15,16)
InChIKeyLPYTYYLNGJGJGW-UHFFFAOYSA-N
XLogP2.19
TPSA55.12 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500216.24
LogP ≤ 52.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3,5-dimethyl-1-phenylpyrazole-4-carboxylic acid?
The IUPAC name of 3,5-dimethyl-1-phenylpyrazole-4-carboxylic acid (CID 612275) is 3,5-dimethyl-1-phenylpyrazole-4-carboxylic acid.
What is the SMILES notation for 3,5-dimethyl-1-phenylpyrazole-4-carboxylic acid?
The canonical SMILES for 3,5-dimethyl-1-phenylpyrazole-4-carboxylic acid is Cc1nn(-c2ccccc2)c(C)c1C(=O)O.
What is the InChIKey of 3,5-dimethyl-1-phenylpyrazole-4-carboxylic acid?
The InChIKey is LPYTYYLNGJGJGW-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12N2O2/c1-8-11(12(15)16)9(2)14(13-8)10-6-4-3-5-7-10/h3-7H,1-2H3,(H,15,16).
What are the key properties of 3,5-dimethyl-1-phenylpyrazole-4-carboxylic acid?
3,5-dimethyl-1-phenylpyrazole-4-carboxylic acid has a molecular weight of 216.24 g/mol, XLogP of 2.19, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3,5-dimethyl-1-phenylpyrazole-4-carboxylic acid is sourced from PubChem (CID 612275), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).