(2S)-2-[(4-chloro-1,3-dimethylpyrazol-5-yl)methoxy]propanoic acid

C9H13ClN2O3 — CID 104876117

IUPAC(2S)-2-[(4-chloro-1,3-dimethylpyrazol-5-yl)methoxy]propanoic acid
SMILESCc1nn(C)c(CO[C@@H](C)C(=O)O)c1Cl
InChIInChI=1S/C9H13ClN2O3/c1-5-8(10)7(12(3)11-5)4-15-6(2)9(13)14/h6H,4H2,1-3H3,(H,13,14)/t6-/m0/s1
InChIKeyPQIWLVREXHJRGI-LURJTMIESA-N
MW232.67 g/mol
LogP1.37
Rot. Bonds4

About (2S)-2-[(4-chloro-1,3-dimethylpyrazol-5-yl)methoxy]propanoic acid

(2S)-2-[(4-chloro-1,3-dimethylpyrazol-5-yl)methoxy]propanoic acid (PubChem CID 104876117) has the molecular formula C9H13ClN2O3 and a molecular weight of 232.67 g/mol. Its IUPAC name is (2S)-2-[(4-chloro-1,3-dimethylpyrazol-5-yl)methoxy]propanoic acid.

Molecular Properties

Compound Name(2S)-2-[(4-chloro-1,3-dimethylpyrazol-5-yl)methoxy]propanoic acid
PubChem CID104876117
Molecular FormulaC9H13ClN2O3
Molecular Weight232.67 g/mol
Exact Mass232.06
IUPAC Name(2S)-2-[(4-chloro-1,3-dimethylpyrazol-5-yl)methoxy]propanoic acid
SMILESCc1nn(C)c(CO[C@@H](C)C(=O)O)c1Cl
InChIInChI=1S/C9H13ClN2O3/c1-5-8(10)7(12(3)11-5)4-15-6(2)9(13)14/h6H,4H2,1-3H3,(H,13,14)/t6-/m0/s1
InChIKeyPQIWLVREXHJRGI-LURJTMIESA-N
XLogP1.37
TPSA64.35 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500232.67
LogP ≤ 51.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-[(4-chloro-1,3-dimethylpyrazol-5-yl)methoxy]propanoic acid?
The IUPAC name of (2S)-2-[(4-chloro-1,3-dimethylpyrazol-5-yl)methoxy]propanoic acid (CID 104876117) is (2S)-2-[(4-chloro-1,3-dimethylpyrazol-5-yl)methoxy]propanoic acid.
What is the SMILES notation for (2S)-2-[(4-chloro-1,3-dimethylpyrazol-5-yl)methoxy]propanoic acid?
The canonical SMILES for (2S)-2-[(4-chloro-1,3-dimethylpyrazol-5-yl)methoxy]propanoic acid is Cc1nn(C)c(CO[C@@H](C)C(=O)O)c1Cl.
What is the InChIKey of (2S)-2-[(4-chloro-1,3-dimethylpyrazol-5-yl)methoxy]propanoic acid?
The InChIKey is PQIWLVREXHJRGI-LURJTMIESA-N. The full InChI is InChI=1S/C9H13ClN2O3/c1-5-8(10)7(12(3)11-5)4-15-6(2)9(13)14/h6H,4H2,1-3H3,(H,13,14)/t6-/m0/s1.
What are the key properties of (2S)-2-[(4-chloro-1,3-dimethylpyrazol-5-yl)methoxy]propanoic acid?
(2S)-2-[(4-chloro-1,3-dimethylpyrazol-5-yl)methoxy]propanoic acid has a molecular weight of 232.67 g/mol, XLogP of 1.37, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[(4-chloro-1,3-dimethylpyrazol-5-yl)methoxy]propanoic acid is sourced from PubChem (CID 104876117), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).