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

C12H12N2O2 — CID 13370523

IUPAC1,4-dimethyl-3-phenylpyrazole-5-carboxylic acid
SMILESCc1c(-c2ccccc2)nn(C)c1C(=O)O
InChIInChI=1S/C12H12N2O2/c1-8-10(9-6-4-3-5-7-9)13-14(2)11(8)12(15)16/h3-7H,1-2H3,(H,15,16)
InChIKeyKNSJVXPEXYYRBS-UHFFFAOYSA-N
MW216.24 g/mol
LogP2.09
Rot. Bonds2

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

1,4-dimethyl-3-phenylpyrazole-5-carboxylic acid (PubChem CID 13370523) has the molecular formula C12H12N2O2 and a molecular weight of 216.24 g/mol. Its IUPAC name is 1,4-dimethyl-3-phenylpyrazole-5-carboxylic acid.

Molecular Properties

Compound Name1,4-dimethyl-3-phenylpyrazole-5-carboxylic acid
PubChem CID13370523
Molecular FormulaC12H12N2O2
Molecular Weight216.24 g/mol
Exact Mass216.09
IUPAC Name1,4-dimethyl-3-phenylpyrazole-5-carboxylic acid
SMILESCc1c(-c2ccccc2)nn(C)c1C(=O)O
InChIInChI=1S/C12H12N2O2/c1-8-10(9-6-4-3-5-7-9)13-14(2)11(8)12(15)16/h3-7H,1-2H3,(H,15,16)
InChIKeyKNSJVXPEXYYRBS-UHFFFAOYSA-N
XLogP2.09
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 ≤ 52.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1,4-dimethyl-3-phenylpyrazole-5-carboxylic acid?
The IUPAC name of 1,4-dimethyl-3-phenylpyrazole-5-carboxylic acid (CID 13370523) is 1,4-dimethyl-3-phenylpyrazole-5-carboxylic acid.
What is the SMILES notation for 1,4-dimethyl-3-phenylpyrazole-5-carboxylic acid?
The canonical SMILES for 1,4-dimethyl-3-phenylpyrazole-5-carboxylic acid is Cc1c(-c2ccccc2)nn(C)c1C(=O)O.
What is the InChIKey of 1,4-dimethyl-3-phenylpyrazole-5-carboxylic acid?
The InChIKey is KNSJVXPEXYYRBS-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12N2O2/c1-8-10(9-6-4-3-5-7-9)13-14(2)11(8)12(15)16/h3-7H,1-2H3,(H,15,16).
What are the key properties of 1,4-dimethyl-3-phenylpyrazole-5-carboxylic acid?
1,4-dimethyl-3-phenylpyrazole-5-carboxylic acid has a molecular weight of 216.24 g/mol, XLogP of 2.09, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1,4-dimethyl-3-phenylpyrazole-5-carboxylic acid is sourced from PubChem (CID 13370523), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).