3-(3,4-dimethylphenyl)-1H-pyrazole-5-carboxylic acid

C12H12N2O2 — CID 4598704

IUPAC3-(3,4-dimethylphenyl)-1H-pyrazole-5-carboxylic acid
SMILESCc1ccc(-c2cc(C(=O)O)[nH]n2)cc1C
InChIInChI=1S/C12H12N2O2/c1-7-3-4-9(5-8(7)2)10-6-11(12(15)16)14-13-10/h3-6H,1-2H3,(H,13,14)(H,15,16)
InChIKeyKLZBOPQBGJBTRD-UHFFFAOYSA-N
MW216.24 g/mol
LogP2.39
Rot. Bonds2

About 3-(3,4-dimethylphenyl)-1H-pyrazole-5-carboxylic acid

3-(3,4-dimethylphenyl)-1H-pyrazole-5-carboxylic acid (PubChem CID 4598704) has the molecular formula C12H12N2O2 and a molecular weight of 216.24 g/mol. Its IUPAC name is 3-(3,4-dimethylphenyl)-1H-pyrazole-5-carboxylic acid.

Molecular Properties

Compound Name3-(3,4-dimethylphenyl)-1H-pyrazole-5-carboxylic acid
PubChem CID4598704
Molecular FormulaC12H12N2O2
Molecular Weight216.24 g/mol
Exact Mass216.09
IUPAC Name3-(3,4-dimethylphenyl)-1H-pyrazole-5-carboxylic acid
SMILESCc1ccc(-c2cc(C(=O)O)[nH]n2)cc1C
InChIInChI=1S/C12H12N2O2/c1-7-3-4-9(5-8(7)2)10-6-11(12(15)16)14-13-10/h3-6H,1-2H3,(H,13,14)(H,15,16)
InChIKeyKLZBOPQBGJBTRD-UHFFFAOYSA-N
XLogP2.39
TPSA65.98 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500216.24
LogP ≤ 52.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3-(3,4-dimethylphenyl)-1H-pyrazole-5-carboxylic acid?
The IUPAC name of 3-(3,4-dimethylphenyl)-1H-pyrazole-5-carboxylic acid (CID 4598704) is 3-(3,4-dimethylphenyl)-1H-pyrazole-5-carboxylic acid.
What is the SMILES notation for 3-(3,4-dimethylphenyl)-1H-pyrazole-5-carboxylic acid?
The canonical SMILES for 3-(3,4-dimethylphenyl)-1H-pyrazole-5-carboxylic acid is Cc1ccc(-c2cc(C(=O)O)[nH]n2)cc1C.
What is the InChIKey of 3-(3,4-dimethylphenyl)-1H-pyrazole-5-carboxylic acid?
The InChIKey is KLZBOPQBGJBTRD-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12N2O2/c1-7-3-4-9(5-8(7)2)10-6-11(12(15)16)14-13-10/h3-6H,1-2H3,(H,13,14)(H,15,16).
What are the key properties of 3-(3,4-dimethylphenyl)-1H-pyrazole-5-carboxylic acid?
3-(3,4-dimethylphenyl)-1H-pyrazole-5-carboxylic acid has a molecular weight of 216.24 g/mol, XLogP of 2.39, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3,4-dimethylphenyl)-1H-pyrazole-5-carboxylic acid is sourced from PubChem (CID 4598704), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).