3-(5-methyl-3-oxo-1H-pyrazol-2-yl)propanoic acid

C7H10N2O3 — CID 19622647

IUPAC3-(5-methyl-3-oxo-1H-pyrazol-2-yl)propanoic acid
SMILESCc1cc(=O)n(CCC(=O)O)[nH]1
InChIInChI=1S/C7H10N2O3/c1-5-4-6(10)9(8-5)3-2-7(11)12/h4,8H,2-3H2,1H3,(H,11,12)
InChIKeyBSHQILPFWWUTNW-UHFFFAOYSA-N
MW170.17 g/mol
LogP-0.04
Rot. Bonds3

About 3-(5-methyl-3-oxo-1H-pyrazol-2-yl)propanoic acid

3-(5-methyl-3-oxo-1H-pyrazol-2-yl)propanoic acid (PubChem CID 19622647) has the molecular formula C7H10N2O3 and a molecular weight of 170.17 g/mol. Its IUPAC name is 3-(5-methyl-3-oxo-1H-pyrazol-2-yl)propanoic acid.

Molecular Properties

Compound Name3-(5-methyl-3-oxo-1H-pyrazol-2-yl)propanoic acid
PubChem CID19622647
Molecular FormulaC7H10N2O3
Molecular Weight170.17 g/mol
Exact Mass170.07
IUPAC Name3-(5-methyl-3-oxo-1H-pyrazol-2-yl)propanoic acid
SMILESCc1cc(=O)n(CCC(=O)O)[nH]1
InChIInChI=1S/C7H10N2O3/c1-5-4-6(10)9(8-5)3-2-7(11)12/h4,8H,2-3H2,1H3,(H,11,12)
InChIKeyBSHQILPFWWUTNW-UHFFFAOYSA-N
XLogP-0.04
TPSA75.09 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500170.17
LogP ≤ 5-0.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

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2-(5-methyl-3-oxo-1H-pyrazol-2-yl)propanoic acid
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2-methyl-3-(5-methyl-3-oxo-1H-pyrazol-2-yl)propanoic acid
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3-(3-methyl-5-oxo-1H-pyrazol-2-yl)propanoic acid
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2-(2-methyl-3-oxo-1H-pyrazol-5-yl)acetic acid
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2-(2-methyl-5-oxo-1H-pyrazol-3-yl)acetic acid
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Frequently Asked Questions

What is the IUPAC name of 3-(5-methyl-3-oxo-1H-pyrazol-2-yl)propanoic acid?
The IUPAC name of 3-(5-methyl-3-oxo-1H-pyrazol-2-yl)propanoic acid (CID 19622647) is 3-(5-methyl-3-oxo-1H-pyrazol-2-yl)propanoic acid.
What is the SMILES notation for 3-(5-methyl-3-oxo-1H-pyrazol-2-yl)propanoic acid?
The canonical SMILES for 3-(5-methyl-3-oxo-1H-pyrazol-2-yl)propanoic acid is Cc1cc(=O)n(CCC(=O)O)[nH]1.
What is the InChIKey of 3-(5-methyl-3-oxo-1H-pyrazol-2-yl)propanoic acid?
The InChIKey is BSHQILPFWWUTNW-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H10N2O3/c1-5-4-6(10)9(8-5)3-2-7(11)12/h4,8H,2-3H2,1H3,(H,11,12).
What are the key properties of 3-(5-methyl-3-oxo-1H-pyrazol-2-yl)propanoic acid?
3-(5-methyl-3-oxo-1H-pyrazol-2-yl)propanoic acid has a molecular weight of 170.17 g/mol, XLogP of -0.04, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(5-methyl-3-oxo-1H-pyrazol-2-yl)propanoic acid is sourced from PubChem (CID 19622647), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).