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

C10H14N2O4 — CID 69015863

IUPAC2-[5-(carboxymethyl)-1-propan-2-ylpyrazol-4-yl]acetic acid
SMILESCC(C)n1ncc(CC(=O)O)c1CC(=O)O
InChIInChI=1S/C10H14N2O4/c1-6(2)12-8(4-10(15)16)7(5-11-12)3-9(13)14/h5-6H,3-4H2,1-2H3,(H,13,14)(H,15,16)
InChIKeyBRNFQXDTWNTESX-UHFFFAOYSA-N
MW226.23 g/mol
LogP0.72
Rot. Bonds5

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

2-[5-(carboxymethyl)-1-propan-2-ylpyrazol-4-yl]acetic acid (PubChem CID 69015863) has the molecular formula C10H14N2O4 and a molecular weight of 226.23 g/mol. Its IUPAC name is 2-[5-(carboxymethyl)-1-propan-2-ylpyrazol-4-yl]acetic acid.

Molecular Properties

Compound Name2-[5-(carboxymethyl)-1-propan-2-ylpyrazol-4-yl]acetic acid
PubChem CID69015863
Molecular FormulaC10H14N2O4
Molecular Weight226.23 g/mol
Exact Mass226.10
IUPAC Name2-[5-(carboxymethyl)-1-propan-2-ylpyrazol-4-yl]acetic acid
SMILESCC(C)n1ncc(CC(=O)O)c1CC(=O)O
InChIInChI=1S/C10H14N2O4/c1-6(2)12-8(4-10(15)16)7(5-11-12)3-9(13)14/h5-6H,3-4H2,1-2H3,(H,13,14)(H,15,16)
InChIKeyBRNFQXDTWNTESX-UHFFFAOYSA-N
XLogP0.72
TPSA92.42 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.23
LogP ≤ 50.72
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-propan-2-ylpyrazol-4-yl]acetic acid?
The IUPAC name of 2-[5-(carboxymethyl)-1-propan-2-ylpyrazol-4-yl]acetic acid (CID 69015863) is 2-[5-(carboxymethyl)-1-propan-2-ylpyrazol-4-yl]acetic acid.
What is the SMILES notation for 2-[5-(carboxymethyl)-1-propan-2-ylpyrazol-4-yl]acetic acid?
The canonical SMILES for 2-[5-(carboxymethyl)-1-propan-2-ylpyrazol-4-yl]acetic acid is CC(C)n1ncc(CC(=O)O)c1CC(=O)O.
What is the InChIKey of 2-[5-(carboxymethyl)-1-propan-2-ylpyrazol-4-yl]acetic acid?
The InChIKey is BRNFQXDTWNTESX-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H14N2O4/c1-6(2)12-8(4-10(15)16)7(5-11-12)3-9(13)14/h5-6H,3-4H2,1-2H3,(H,13,14)(H,15,16).
What are the key properties of 2-[5-(carboxymethyl)-1-propan-2-ylpyrazol-4-yl]acetic acid?
2-[5-(carboxymethyl)-1-propan-2-ylpyrazol-4-yl]acetic acid has a molecular weight of 226.23 g/mol, XLogP of 0.72, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-(carboxymethyl)-1-propan-2-ylpyrazol-4-yl]acetic acid is sourced from PubChem (CID 69015863), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).