4-chloro-4-(1-ethylpyrazol-4-yl)butanoic acid

C9H13ClN2O2 — CID 103571317

IUPAC4-chloro-4-(1-ethylpyrazol-4-yl)butanoic acid
SMILESCCn1cc(C(Cl)CCC(=O)O)cn1
InChIInChI=1S/C9H13ClN2O2/c1-2-12-6-7(5-11-12)8(10)3-4-9(13)14/h5-6,8H,2-4H2,1H3,(H,13,14)
InChIKeyQKOZPMKOJOUHTM-UHFFFAOYSA-N
MW216.67 g/mol
LogP2.05
Rot. Bonds5

About 4-chloro-4-(1-ethylpyrazol-4-yl)butanoic acid

4-chloro-4-(1-ethylpyrazol-4-yl)butanoic acid (PubChem CID 103571317) has the molecular formula C9H13ClN2O2 and a molecular weight of 216.67 g/mol. Its IUPAC name is 4-chloro-4-(1-ethylpyrazol-4-yl)butanoic acid.

Molecular Properties

Compound Name4-chloro-4-(1-ethylpyrazol-4-yl)butanoic acid
PubChem CID103571317
Molecular FormulaC9H13ClN2O2
Molecular Weight216.67 g/mol
Exact Mass216.07
IUPAC Name4-chloro-4-(1-ethylpyrazol-4-yl)butanoic acid
SMILESCCn1cc(C(Cl)CCC(=O)O)cn1
InChIInChI=1S/C9H13ClN2O2/c1-2-12-6-7(5-11-12)8(10)3-4-9(13)14/h5-6,8H,2-4H2,1H3,(H,13,14)
InChIKeyQKOZPMKOJOUHTM-UHFFFAOYSA-N
XLogP2.05
TPSA55.12 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500216.67
LogP ≤ 52.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

4-amino-5-(1-ethylpyrazol-4-yl)pentanoic acid
CID 103570661
2-amino-2-(1-ethylpyrazol-4-yl)acetic acid
CID 83873853
4-(1-ethylpyrazol-4-yl)-4-hydroxy-3-methylbutanoic acid
CID 103570340
2-[1-(1-ethylpyrazol-4-yl)ethyl-methylamino]acetic acid
CID 65056387
3-[N-[1-(1-ethylpyrazol-4-yl)ethyl]anilino]propanoic acid
CID 65059755
2-(1-ethylpyrazol-4-yl)sulfanylacetic acid
CID 129450918
4-[1-(1-ethylpyrazol-4-yl)ethylcarbamoylamino]-5-phenylpentanoic acid
CID 122016796
4-(1-chloropropyl)-1-[(1-ethylpyrazol-4-yl)methyl]pyrazole
CID 62729663
2-[(1-ethylpyrazol-4-yl)-hydroxymethyl]-3-methylbutanoic acid
CID 103570644
1-(1-ethylpyrazol-4-yl)ethanone
CID 4912928
2-amino-1-(1-ethylpyrazol-4-yl)ethanol
CID 55264385
3-[(1-ethylpyrazole-4-carbonyl)-methylamino]propanoic acid
CID 115731312

Frequently Asked Questions

What is the IUPAC name of 4-chloro-4-(1-ethylpyrazol-4-yl)butanoic acid?
The IUPAC name of 4-chloro-4-(1-ethylpyrazol-4-yl)butanoic acid (CID 103571317) is 4-chloro-4-(1-ethylpyrazol-4-yl)butanoic acid.
What is the SMILES notation for 4-chloro-4-(1-ethylpyrazol-4-yl)butanoic acid?
The canonical SMILES for 4-chloro-4-(1-ethylpyrazol-4-yl)butanoic acid is CCn1cc(C(Cl)CCC(=O)O)cn1.
What is the InChIKey of 4-chloro-4-(1-ethylpyrazol-4-yl)butanoic acid?
The InChIKey is QKOZPMKOJOUHTM-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13ClN2O2/c1-2-12-6-7(5-11-12)8(10)3-4-9(13)14/h5-6,8H,2-4H2,1H3,(H,13,14).
What are the key properties of 4-chloro-4-(1-ethylpyrazol-4-yl)butanoic acid?
4-chloro-4-(1-ethylpyrazol-4-yl)butanoic acid has a molecular weight of 216.67 g/mol, XLogP of 2.05, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-4-(1-ethylpyrazol-4-yl)butanoic acid is sourced from PubChem (CID 103571317), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).