2-(4-ethenyl-5-methyl-3-oxo-1H-pyrazol-2-yl)acetic acid

C8H10N2O3 — CID 123616780

IUPAC2-(4-ethenyl-5-methyl-3-oxo-1H-pyrazol-2-yl)acetic acid
SMILESC=Cc1c(C)[nH]n(CC(=O)O)c1=O
InChIInChI=1S/C8H10N2O3/c1-3-6-5(2)9-10(8(6)13)4-7(11)12/h3,9H,1,4H2,2H3,(H,11,12)
InChIKeyMDBJVVDCLCUOBM-UHFFFAOYSA-N
MW182.18 g/mol
LogP0.21
Rot. Bonds3

About 2-(4-ethenyl-5-methyl-3-oxo-1H-pyrazol-2-yl)acetic acid

2-(4-ethenyl-5-methyl-3-oxo-1H-pyrazol-2-yl)acetic acid (PubChem CID 123616780) has the molecular formula C8H10N2O3 and a molecular weight of 182.18 g/mol. Its IUPAC name is 2-(4-ethenyl-5-methyl-3-oxo-1H-pyrazol-2-yl)acetic acid.

Molecular Properties

Compound Name2-(4-ethenyl-5-methyl-3-oxo-1H-pyrazol-2-yl)acetic acid
PubChem CID123616780
Molecular FormulaC8H10N2O3
Molecular Weight182.18 g/mol
Exact Mass182.07
IUPAC Name2-(4-ethenyl-5-methyl-3-oxo-1H-pyrazol-2-yl)acetic acid
SMILESC=Cc1c(C)[nH]n(CC(=O)O)c1=O
InChIInChI=1S/C8H10N2O3/c1-3-6-5(2)9-10(8(6)13)4-7(11)12/h3,9H,1,4H2,2H3,(H,11,12)
InChIKeyMDBJVVDCLCUOBM-UHFFFAOYSA-N
XLogP0.21
TPSA75.09 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500182.18
LogP ≤ 50.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-(4-ethenyl-5-methyl-3-oxo-1H-pyrazol-2-yl)acetic acid?
The IUPAC name of 2-(4-ethenyl-5-methyl-3-oxo-1H-pyrazol-2-yl)acetic acid (CID 123616780) is 2-(4-ethenyl-5-methyl-3-oxo-1H-pyrazol-2-yl)acetic acid.
What is the SMILES notation for 2-(4-ethenyl-5-methyl-3-oxo-1H-pyrazol-2-yl)acetic acid?
The canonical SMILES for 2-(4-ethenyl-5-methyl-3-oxo-1H-pyrazol-2-yl)acetic acid is C=Cc1c(C)[nH]n(CC(=O)O)c1=O.
What is the InChIKey of 2-(4-ethenyl-5-methyl-3-oxo-1H-pyrazol-2-yl)acetic acid?
The InChIKey is MDBJVVDCLCUOBM-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H10N2O3/c1-3-6-5(2)9-10(8(6)13)4-7(11)12/h3,9H,1,4H2,2H3,(H,11,12).
What are the key properties of 2-(4-ethenyl-5-methyl-3-oxo-1H-pyrazol-2-yl)acetic acid?
2-(4-ethenyl-5-methyl-3-oxo-1H-pyrazol-2-yl)acetic acid has a molecular weight of 182.18 g/mol, XLogP of 0.21, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-ethenyl-5-methyl-3-oxo-1H-pyrazol-2-yl)acetic acid is sourced from PubChem (CID 123616780), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).