2-(4-chloro-3-methoxycarbonyl-5-methylpyrazol-1-yl)acetic acid

C8H9ClN2O4 — CID 167747654

IUPAC2-(4-chloro-3-methoxycarbonyl-5-methylpyrazol-1-yl)acetic acid
SMILESCOC(=O)c1nn(CC(=O)O)c(C)c1Cl
InChIInChI=1S/C8H9ClN2O4/c1-4-6(9)7(8(14)15-2)10-11(4)3-5(12)13/h3H2,1-2H3,(H,12,13)
InChIKeyZYZDUEKFLBIGEG-UHFFFAOYSA-N
MW232.62 g/mol
LogP0.72
Rot. Bonds3

About 2-(4-chloro-3-methoxycarbonyl-5-methylpyrazol-1-yl)acetic acid

2-(4-chloro-3-methoxycarbonyl-5-methylpyrazol-1-yl)acetic acid (PubChem CID 167747654) has the molecular formula C8H9ClN2O4 and a molecular weight of 232.62 g/mol. Its IUPAC name is 2-(4-chloro-3-methoxycarbonyl-5-methylpyrazol-1-yl)acetic acid.

Molecular Properties

Compound Name2-(4-chloro-3-methoxycarbonyl-5-methylpyrazol-1-yl)acetic acid
PubChem CID167747654
Molecular FormulaC8H9ClN2O4
Molecular Weight232.62 g/mol
Exact Mass232.03
IUPAC Name2-(4-chloro-3-methoxycarbonyl-5-methylpyrazol-1-yl)acetic acid
SMILESCOC(=O)c1nn(CC(=O)O)c(C)c1Cl
InChIInChI=1S/C8H9ClN2O4/c1-4-6(9)7(8(14)15-2)10-11(4)3-5(12)13/h3H2,1-2H3,(H,12,13)
InChIKeyZYZDUEKFLBIGEG-UHFFFAOYSA-N
XLogP0.72
TPSA81.42 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500232.62
LogP ≤ 50.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-(4-chloro-3-methoxycarbonyl-5-methylpyrazol-1-yl)acetic acid?
The IUPAC name of 2-(4-chloro-3-methoxycarbonyl-5-methylpyrazol-1-yl)acetic acid (CID 167747654) is 2-(4-chloro-3-methoxycarbonyl-5-methylpyrazol-1-yl)acetic acid.
What is the SMILES notation for 2-(4-chloro-3-methoxycarbonyl-5-methylpyrazol-1-yl)acetic acid?
The canonical SMILES for 2-(4-chloro-3-methoxycarbonyl-5-methylpyrazol-1-yl)acetic acid is COC(=O)c1nn(CC(=O)O)c(C)c1Cl.
What is the InChIKey of 2-(4-chloro-3-methoxycarbonyl-5-methylpyrazol-1-yl)acetic acid?
The InChIKey is ZYZDUEKFLBIGEG-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H9ClN2O4/c1-4-6(9)7(8(14)15-2)10-11(4)3-5(12)13/h3H2,1-2H3,(H,12,13).
What are the key properties of 2-(4-chloro-3-methoxycarbonyl-5-methylpyrazol-1-yl)acetic acid?
2-(4-chloro-3-methoxycarbonyl-5-methylpyrazol-1-yl)acetic acid has a molecular weight of 232.62 g/mol, XLogP of 0.72, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-chloro-3-methoxycarbonyl-5-methylpyrazol-1-yl)acetic acid is sourced from PubChem (CID 167747654), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).