2-[5-(carboxymethyl)-1-methylpyrazol-4-yl]acetic acid

C8H10N2O4 — CID 69016816

IUPAC2-[5-(carboxymethyl)-1-methylpyrazol-4-yl]acetic acid
SMILESCn1ncc(CC(=O)O)c1CC(=O)O
InChIInChI=1S/C8H10N2O4/c1-10-6(3-8(13)14)5(4-9-10)2-7(11)12/h4H,2-3H2,1H3,(H,11,12)(H,13,14)
InChIKeyYDHOQRFJCLBOER-UHFFFAOYSA-N
MW198.18 g/mol
LogP-0.33
Rot. Bonds4

About 2-[5-(carboxymethyl)-1-methylpyrazol-4-yl]acetic acid

2-[5-(carboxymethyl)-1-methylpyrazol-4-yl]acetic acid (PubChem CID 69016816) has the molecular formula C8H10N2O4 and a molecular weight of 198.18 g/mol. Its IUPAC name is 2-[5-(carboxymethyl)-1-methylpyrazol-4-yl]acetic acid.

Molecular Properties

Compound Name2-[5-(carboxymethyl)-1-methylpyrazol-4-yl]acetic acid
PubChem CID69016816
Molecular FormulaC8H10N2O4
Molecular Weight198.18 g/mol
Exact Mass198.06
IUPAC Name2-[5-(carboxymethyl)-1-methylpyrazol-4-yl]acetic acid
SMILESCn1ncc(CC(=O)O)c1CC(=O)O
InChIInChI=1S/C8H10N2O4/c1-10-6(3-8(13)14)5(4-9-10)2-7(11)12/h4H,2-3H2,1H3,(H,11,12)(H,13,14)
InChIKeyYDHOQRFJCLBOER-UHFFFAOYSA-N
XLogP-0.33
TPSA92.42 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500198.18
LogP ≤ 5-0.33
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-methylpyrazol-4-yl]acetic acid?
The IUPAC name of 2-[5-(carboxymethyl)-1-methylpyrazol-4-yl]acetic acid (CID 69016816) is 2-[5-(carboxymethyl)-1-methylpyrazol-4-yl]acetic acid.
What is the SMILES notation for 2-[5-(carboxymethyl)-1-methylpyrazol-4-yl]acetic acid?
The canonical SMILES for 2-[5-(carboxymethyl)-1-methylpyrazol-4-yl]acetic acid is Cn1ncc(CC(=O)O)c1CC(=O)O.
What is the InChIKey of 2-[5-(carboxymethyl)-1-methylpyrazol-4-yl]acetic acid?
The InChIKey is YDHOQRFJCLBOER-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H10N2O4/c1-10-6(3-8(13)14)5(4-9-10)2-7(11)12/h4H,2-3H2,1H3,(H,11,12)(H,13,14).
What are the key properties of 2-[5-(carboxymethyl)-1-methylpyrazol-4-yl]acetic acid?
2-[5-(carboxymethyl)-1-methylpyrazol-4-yl]acetic acid has a molecular weight of 198.18 g/mol, XLogP of -0.33, 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-methylpyrazol-4-yl]acetic acid is sourced from PubChem (CID 69016816), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).