3,5-dimethyl-1-[(1-methylimidazol-2-yl)methyl]pyrazole-4-carboxylic acid

C11H14N4O2 — CID 43565398

IUPAC3,5-dimethyl-1-[(1-methylimidazol-2-yl)methyl]pyrazole-4-carboxylic acid
SMILESCc1nn(Cc2nccn2C)c(C)c1C(=O)O
InChIInChI=1S/C11H14N4O2/c1-7-10(11(16)17)8(2)15(13-7)6-9-12-4-5-14(9)3/h4-5H,6H2,1-3H3,(H,16,17)
InChIKeyDXWSXHIGVHUYRJ-UHFFFAOYSA-N
MW234.26 g/mol
LogP0.98
Rot. Bonds3

About 3,5-dimethyl-1-[(1-methylimidazol-2-yl)methyl]pyrazole-4-carboxylic acid

3,5-dimethyl-1-[(1-methylimidazol-2-yl)methyl]pyrazole-4-carboxylic acid (PubChem CID 43565398) has the molecular formula C11H14N4O2 and a molecular weight of 234.26 g/mol. Its IUPAC name is 3,5-dimethyl-1-[(1-methylimidazol-2-yl)methyl]pyrazole-4-carboxylic acid.

Molecular Properties

Compound Name3,5-dimethyl-1-[(1-methylimidazol-2-yl)methyl]pyrazole-4-carboxylic acid
PubChem CID43565398
Molecular FormulaC11H14N4O2
Molecular Weight234.26 g/mol
Exact Mass234.11
IUPAC Name3,5-dimethyl-1-[(1-methylimidazol-2-yl)methyl]pyrazole-4-carboxylic acid
SMILESCc1nn(Cc2nccn2C)c(C)c1C(=O)O
InChIInChI=1S/C11H14N4O2/c1-7-10(11(16)17)8(2)15(13-7)6-9-12-4-5-14(9)3/h4-5H,6H2,1-3H3,(H,16,17)
InChIKeyDXWSXHIGVHUYRJ-UHFFFAOYSA-N
XLogP0.98
TPSA72.94 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.26
LogP ≤ 50.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3,5-dimethyl-1-[(1-methylimidazol-2-yl)methyl]pyrazole-4-carboxylic acid?
The IUPAC name of 3,5-dimethyl-1-[(1-methylimidazol-2-yl)methyl]pyrazole-4-carboxylic acid (CID 43565398) is 3,5-dimethyl-1-[(1-methylimidazol-2-yl)methyl]pyrazole-4-carboxylic acid.
What is the SMILES notation for 3,5-dimethyl-1-[(1-methylimidazol-2-yl)methyl]pyrazole-4-carboxylic acid?
The canonical SMILES for 3,5-dimethyl-1-[(1-methylimidazol-2-yl)methyl]pyrazole-4-carboxylic acid is Cc1nn(Cc2nccn2C)c(C)c1C(=O)O.
What is the InChIKey of 3,5-dimethyl-1-[(1-methylimidazol-2-yl)methyl]pyrazole-4-carboxylic acid?
The InChIKey is DXWSXHIGVHUYRJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14N4O2/c1-7-10(11(16)17)8(2)15(13-7)6-9-12-4-5-14(9)3/h4-5H,6H2,1-3H3,(H,16,17).
What are the key properties of 3,5-dimethyl-1-[(1-methylimidazol-2-yl)methyl]pyrazole-4-carboxylic acid?
3,5-dimethyl-1-[(1-methylimidazol-2-yl)methyl]pyrazole-4-carboxylic acid has a molecular weight of 234.26 g/mol, XLogP of 0.98, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3,5-dimethyl-1-[(1-methylimidazol-2-yl)methyl]pyrazole-4-carboxylic acid is sourced from PubChem (CID 43565398), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).