5-methyl-3-(2-methylanilino)-1H-pyrazole-4-carboxylic acid

C12H13N3O2 — CID 19847544

IUPAC5-methyl-3-(2-methylanilino)-1H-pyrazole-4-carboxylic acid
SMILESCc1ccccc1Nc1n[nH]c(C)c1C(=O)O
InChIInChI=1S/C12H13N3O2/c1-7-5-3-4-6-9(7)13-11-10(12(16)17)8(2)14-15-11/h3-6H,1-2H3,(H,16,17)(H2,13,14,15)
InChIKeyIZBXCCVLLQZQFK-UHFFFAOYSA-N
MW231.25 g/mol
LogP2.47
Rot. Bonds3

About 5-methyl-3-(2-methylanilino)-1H-pyrazole-4-carboxylic acid

5-methyl-3-(2-methylanilino)-1H-pyrazole-4-carboxylic acid (PubChem CID 19847544) has the molecular formula C12H13N3O2 and a molecular weight of 231.25 g/mol. Its IUPAC name is 5-methyl-3-(2-methylanilino)-1H-pyrazole-4-carboxylic acid.

Molecular Properties

Compound Name5-methyl-3-(2-methylanilino)-1H-pyrazole-4-carboxylic acid
PubChem CID19847544
Molecular FormulaC12H13N3O2
Molecular Weight231.25 g/mol
Exact Mass231.10
IUPAC Name5-methyl-3-(2-methylanilino)-1H-pyrazole-4-carboxylic acid
SMILESCc1ccccc1Nc1n[nH]c(C)c1C(=O)O
InChIInChI=1S/C12H13N3O2/c1-7-5-3-4-6-9(7)13-11-10(12(16)17)8(2)14-15-11/h3-6H,1-2H3,(H,16,17)(H2,13,14,15)
InChIKeyIZBXCCVLLQZQFK-UHFFFAOYSA-N
XLogP2.47
TPSA78.01 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500231.25
LogP ≤ 52.47
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 5-methyl-3-(2-methylanilino)-1H-pyrazole-4-carboxylic acid?
The IUPAC name of 5-methyl-3-(2-methylanilino)-1H-pyrazole-4-carboxylic acid (CID 19847544) is 5-methyl-3-(2-methylanilino)-1H-pyrazole-4-carboxylic acid.
What is the SMILES notation for 5-methyl-3-(2-methylanilino)-1H-pyrazole-4-carboxylic acid?
The canonical SMILES for 5-methyl-3-(2-methylanilino)-1H-pyrazole-4-carboxylic acid is Cc1ccccc1Nc1n[nH]c(C)c1C(=O)O.
What is the InChIKey of 5-methyl-3-(2-methylanilino)-1H-pyrazole-4-carboxylic acid?
The InChIKey is IZBXCCVLLQZQFK-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13N3O2/c1-7-5-3-4-6-9(7)13-11-10(12(16)17)8(2)14-15-11/h3-6H,1-2H3,(H,16,17)(H2,13,14,15).
What are the key properties of 5-methyl-3-(2-methylanilino)-1H-pyrazole-4-carboxylic acid?
5-methyl-3-(2-methylanilino)-1H-pyrazole-4-carboxylic acid has a molecular weight of 231.25 g/mol, XLogP of 2.47, 3 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methyl-3-(2-methylanilino)-1H-pyrazole-4-carboxylic acid is sourced from PubChem (CID 19847544), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).