2-chloro-3-(1-propan-2-ylpyrazol-4-yl)oxypropanoic acid

C9H13ClN2O3 — CID 116804052

IUPAC2-chloro-3-(1-propan-2-ylpyrazol-4-yl)oxypropanoic acid
SMILESCC(C)n1cc(OCC(Cl)C(=O)O)cn1
InChIInChI=1S/C9H13ClN2O3/c1-6(2)12-4-7(3-11-12)15-5-8(10)9(13)14/h3-4,6,8H,5H2,1-2H3,(H,13,14)
InChIKeyBYHMPPCSMLQGKD-UHFFFAOYSA-N
MW232.67 g/mol
LogP1.53
Rot. Bonds5

About 2-chloro-3-(1-propan-2-ylpyrazol-4-yl)oxypropanoic acid

2-chloro-3-(1-propan-2-ylpyrazol-4-yl)oxypropanoic acid (PubChem CID 116804052) has the molecular formula C9H13ClN2O3 and a molecular weight of 232.67 g/mol. Its IUPAC name is 2-chloro-3-(1-propan-2-ylpyrazol-4-yl)oxypropanoic acid.

Molecular Properties

Compound Name2-chloro-3-(1-propan-2-ylpyrazol-4-yl)oxypropanoic acid
PubChem CID116804052
Molecular FormulaC9H13ClN2O3
Molecular Weight232.67 g/mol
Exact Mass232.06
IUPAC Name2-chloro-3-(1-propan-2-ylpyrazol-4-yl)oxypropanoic acid
SMILESCC(C)n1cc(OCC(Cl)C(=O)O)cn1
InChIInChI=1S/C9H13ClN2O3/c1-6(2)12-4-7(3-11-12)15-5-8(10)9(13)14/h3-4,6,8H,5H2,1-2H3,(H,13,14)
InChIKeyBYHMPPCSMLQGKD-UHFFFAOYSA-N
XLogP1.53
TPSA64.35 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500232.67
LogP ≤ 51.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Related Compounds

(E)-3-methyl-4-(1-propan-2-ylpyrazol-4-yl)oxybut-2-enoic acid
CID 116799911
N-propan-2-yl-2-(1-propan-2-ylpyrazol-4-yl)oxyacetamide
CID 116805305
5-[(1-propan-2-ylpyrazol-4-yl)oxymethyl]-1,2-oxazole-3-carboxylic acid
CID 116799953
4-(3-phenoxypropoxy)-1-propan-2-ylpyrazole
CID 116805200
4-phenylmethoxy-1-propan-2-ylpyrazole
CID 91900757
2-(1-propan-2-ylpyrazol-4-yl)oxyhexanoic acid
CID 116799916
N,N-dimethyl-2-(1-propan-2-ylpyrazol-4-yl)oxyethanamine
CID 116805301
3-(1-propan-2-ylpyrazol-4-yl)oxypropan-1-amine
CID 116800727
3-amino-4-phenyl-1-(1-propan-2-ylpyrazol-4-yl)oxybutan-2-ol
CID 114608533
4-[2-(2-chloroethoxy)ethoxy]-1-propan-2-ylpyrazole
CID 116800947
2-chloro-3-(4-methylphenoxy)propanoic acid
CID 22378514
4-[3-(2-methoxyethoxy)propoxy]-1-propan-2-ylpyrazole
CID 103414014

Frequently Asked Questions

What is the IUPAC name of 2-chloro-3-(1-propan-2-ylpyrazol-4-yl)oxypropanoic acid?
The IUPAC name of 2-chloro-3-(1-propan-2-ylpyrazol-4-yl)oxypropanoic acid (CID 116804052) is 2-chloro-3-(1-propan-2-ylpyrazol-4-yl)oxypropanoic acid.
What is the SMILES notation for 2-chloro-3-(1-propan-2-ylpyrazol-4-yl)oxypropanoic acid?
The canonical SMILES for 2-chloro-3-(1-propan-2-ylpyrazol-4-yl)oxypropanoic acid is CC(C)n1cc(OCC(Cl)C(=O)O)cn1.
What is the InChIKey of 2-chloro-3-(1-propan-2-ylpyrazol-4-yl)oxypropanoic acid?
The InChIKey is BYHMPPCSMLQGKD-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13ClN2O3/c1-6(2)12-4-7(3-11-12)15-5-8(10)9(13)14/h3-4,6,8H,5H2,1-2H3,(H,13,14).
What are the key properties of 2-chloro-3-(1-propan-2-ylpyrazol-4-yl)oxypropanoic acid?
2-chloro-3-(1-propan-2-ylpyrazol-4-yl)oxypropanoic acid has a molecular weight of 232.67 g/mol, XLogP of 1.53, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-3-(1-propan-2-ylpyrazol-4-yl)oxypropanoic acid is sourced from PubChem (CID 116804052), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).