3-(4-chloro-2-methyl-3-oxo-1H-pyrazol-5-yl)propanoic acid

C7H9ClN2O3 — CID 112711540

IUPAC3-(4-chloro-2-methyl-3-oxo-1H-pyrazol-5-yl)propanoic acid
SMILESCn1[nH]c(CCC(=O)O)c(Cl)c1=O
InChIInChI=1S/C7H9ClN2O3/c1-10-7(13)6(8)4(9-10)2-3-5(11)12/h9H,2-3H2,1H3,(H,11,12)
InChIKeyHAWYVQGVNIDEFP-UHFFFAOYSA-N
MW204.61 g/mol
LogP0.38
Rot. Bonds3

About 3-(4-chloro-2-methyl-3-oxo-1H-pyrazol-5-yl)propanoic acid

3-(4-chloro-2-methyl-3-oxo-1H-pyrazol-5-yl)propanoic acid (PubChem CID 112711540) has the molecular formula C7H9ClN2O3 and a molecular weight of 204.61 g/mol. Its IUPAC name is 3-(4-chloro-2-methyl-3-oxo-1H-pyrazol-5-yl)propanoic acid.

Molecular Properties

Compound Name3-(4-chloro-2-methyl-3-oxo-1H-pyrazol-5-yl)propanoic acid
PubChem CID112711540
Molecular FormulaC7H9ClN2O3
Molecular Weight204.61 g/mol
Exact Mass204.03
IUPAC Name3-(4-chloro-2-methyl-3-oxo-1H-pyrazol-5-yl)propanoic acid
SMILESCn1[nH]c(CCC(=O)O)c(Cl)c1=O
InChIInChI=1S/C7H9ClN2O3/c1-10-7(13)6(8)4(9-10)2-3-5(11)12/h9H,2-3H2,1H3,(H,11,12)
InChIKeyHAWYVQGVNIDEFP-UHFFFAOYSA-N
XLogP0.38
TPSA75.09 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500204.61
LogP ≤ 50.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-(4-chloro-2-methyl-3-oxo-1H-pyrazol-5-yl)propanoic acid?
The IUPAC name of 3-(4-chloro-2-methyl-3-oxo-1H-pyrazol-5-yl)propanoic acid (CID 112711540) is 3-(4-chloro-2-methyl-3-oxo-1H-pyrazol-5-yl)propanoic acid.
What is the SMILES notation for 3-(4-chloro-2-methyl-3-oxo-1H-pyrazol-5-yl)propanoic acid?
The canonical SMILES for 3-(4-chloro-2-methyl-3-oxo-1H-pyrazol-5-yl)propanoic acid is Cn1[nH]c(CCC(=O)O)c(Cl)c1=O.
What is the InChIKey of 3-(4-chloro-2-methyl-3-oxo-1H-pyrazol-5-yl)propanoic acid?
The InChIKey is HAWYVQGVNIDEFP-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H9ClN2O3/c1-10-7(13)6(8)4(9-10)2-3-5(11)12/h9H,2-3H2,1H3,(H,11,12).
What are the key properties of 3-(4-chloro-2-methyl-3-oxo-1H-pyrazol-5-yl)propanoic acid?
3-(4-chloro-2-methyl-3-oxo-1H-pyrazol-5-yl)propanoic acid has a molecular weight of 204.61 g/mol, XLogP of 0.38, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-chloro-2-methyl-3-oxo-1H-pyrazol-5-yl)propanoic acid is sourced from PubChem (CID 112711540), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).