2-[5-(carboxymethyl)-1,3-dimethylpyrazol-4-yl]acetic acid

C9H12N2O4 — CID 69015971

IUPAC2-[5-(carboxymethyl)-1,3-dimethylpyrazol-4-yl]acetic acid
SMILESCc1nn(C)c(CC(=O)O)c1CC(=O)O
InChIInChI=1S/C9H12N2O4/c1-5-6(3-8(12)13)7(4-9(14)15)11(2)10-5/h3-4H2,1-2H3,(H,12,13)(H,14,15)
InChIKeyZDJHCMBCKKMBFF-UHFFFAOYSA-N
MW212.20 g/mol
LogP-0.02
Rot. Bonds4

About 2-[5-(carboxymethyl)-1,3-dimethylpyrazol-4-yl]acetic acid

2-[5-(carboxymethyl)-1,3-dimethylpyrazol-4-yl]acetic acid (PubChem CID 69015971) has the molecular formula C9H12N2O4 and a molecular weight of 212.20 g/mol. Its IUPAC name is 2-[5-(carboxymethyl)-1,3-dimethylpyrazol-4-yl]acetic acid.

Molecular Properties

Compound Name2-[5-(carboxymethyl)-1,3-dimethylpyrazol-4-yl]acetic acid
PubChem CID69015971
Molecular FormulaC9H12N2O4
Molecular Weight212.20 g/mol
Exact Mass212.08
IUPAC Name2-[5-(carboxymethyl)-1,3-dimethylpyrazol-4-yl]acetic acid
SMILESCc1nn(C)c(CC(=O)O)c1CC(=O)O
InChIInChI=1S/C9H12N2O4/c1-5-6(3-8(12)13)7(4-9(14)15)11(2)10-5/h3-4H2,1-2H3,(H,12,13)(H,14,15)
InChIKeyZDJHCMBCKKMBFF-UHFFFAOYSA-N
XLogP-0.02
TPSA92.42 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500212.20
LogP ≤ 5-0.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[5-(carboxymethyl)-1,3-dimethylpyrazol-4-yl]acetic acid?
The IUPAC name of 2-[5-(carboxymethyl)-1,3-dimethylpyrazol-4-yl]acetic acid (CID 69015971) is 2-[5-(carboxymethyl)-1,3-dimethylpyrazol-4-yl]acetic acid.
What is the SMILES notation for 2-[5-(carboxymethyl)-1,3-dimethylpyrazol-4-yl]acetic acid?
The canonical SMILES for 2-[5-(carboxymethyl)-1,3-dimethylpyrazol-4-yl]acetic acid is Cc1nn(C)c(CC(=O)O)c1CC(=O)O.
What is the InChIKey of 2-[5-(carboxymethyl)-1,3-dimethylpyrazol-4-yl]acetic acid?
The InChIKey is ZDJHCMBCKKMBFF-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12N2O4/c1-5-6(3-8(12)13)7(4-9(14)15)11(2)10-5/h3-4H2,1-2H3,(H,12,13)(H,14,15).
What are the key properties of 2-[5-(carboxymethyl)-1,3-dimethylpyrazol-4-yl]acetic acid?
2-[5-(carboxymethyl)-1,3-dimethylpyrazol-4-yl]acetic acid has a molecular weight of 212.20 g/mol, XLogP of -0.02, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-(carboxymethyl)-1,3-dimethylpyrazol-4-yl]acetic acid is sourced from PubChem (CID 69015971), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).