[1-(3-fluorophenyl)-3-propylpyrazol-5-yl] 3-chloro-2,2-dimethylpropanoate

C17H20ClFN2O2 — CID 89364818

IUPAC[1-(3-fluorophenyl)-3-propylpyrazol-5-yl] 3-chloro-2,2-dimethylpropanoate
SMILESCCCc1cc(OC(=O)C(C)(C)CCl)n(-c2cccc(F)c2)n1
InChIInChI=1S/C17H20ClFN2O2/c1-4-6-13-10-15(23-16(22)17(2,3)11-18)21(20-13)14-8-5-7-12(19)9-14/h5,7-10H,4,6,11H2,1-3H3
InChIKeyARYAWVUVIZPAQA-UHFFFAOYSA-N
MW338.81 g/mol
LogP4.13
Rot. Bonds6

About [1-(3-fluorophenyl)-3-propylpyrazol-5-yl] 3-chloro-2,2-dimethylpropanoate

[1-(3-fluorophenyl)-3-propylpyrazol-5-yl] 3-chloro-2,2-dimethylpropanoate (PubChem CID 89364818) has the molecular formula C17H20ClFN2O2 and a molecular weight of 338.81 g/mol. Its IUPAC name is [1-(3-fluorophenyl)-3-propylpyrazol-5-yl] 3-chloro-2,2-dimethylpropanoate.

Molecular Properties

Compound Name[1-(3-fluorophenyl)-3-propylpyrazol-5-yl] 3-chloro-2,2-dimethylpropanoate
PubChem CID89364818
Molecular FormulaC17H20ClFN2O2
Molecular Weight338.81 g/mol
Exact Mass338.12
IUPAC Name[1-(3-fluorophenyl)-3-propylpyrazol-5-yl] 3-chloro-2,2-dimethylpropanoate
SMILESCCCc1cc(OC(=O)C(C)(C)CCl)n(-c2cccc(F)c2)n1
InChIInChI=1S/C17H20ClFN2O2/c1-4-6-13-10-15(23-16(22)17(2,3)11-18)21(20-13)14-8-5-7-12(19)9-14/h5,7-10H,4,6,11H2,1-3H3
InChIKeyARYAWVUVIZPAQA-UHFFFAOYSA-N
XLogP4.13
TPSA44.12 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.81
LogP ≤ 54.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [1-(3-fluorophenyl)-3-propylpyrazol-5-yl] 3-chloro-2,2-dimethylpropanoate?
The IUPAC name of [1-(3-fluorophenyl)-3-propylpyrazol-5-yl] 3-chloro-2,2-dimethylpropanoate (CID 89364818) is [1-(3-fluorophenyl)-3-propylpyrazol-5-yl] 3-chloro-2,2-dimethylpropanoate.
What is the SMILES notation for [1-(3-fluorophenyl)-3-propylpyrazol-5-yl] 3-chloro-2,2-dimethylpropanoate?
The canonical SMILES for [1-(3-fluorophenyl)-3-propylpyrazol-5-yl] 3-chloro-2,2-dimethylpropanoate is CCCc1cc(OC(=O)C(C)(C)CCl)n(-c2cccc(F)c2)n1.
What is the InChIKey of [1-(3-fluorophenyl)-3-propylpyrazol-5-yl] 3-chloro-2,2-dimethylpropanoate?
The InChIKey is ARYAWVUVIZPAQA-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20ClFN2O2/c1-4-6-13-10-15(23-16(22)17(2,3)11-18)21(20-13)14-8-5-7-12(19)9-14/h5,7-10H,4,6,11H2,1-3H3.
What are the key properties of [1-(3-fluorophenyl)-3-propylpyrazol-5-yl] 3-chloro-2,2-dimethylpropanoate?
[1-(3-fluorophenyl)-3-propylpyrazol-5-yl] 3-chloro-2,2-dimethylpropanoate has a molecular weight of 338.81 g/mol, XLogP of 4.13, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(3-fluorophenyl)-3-propylpyrazol-5-yl] 3-chloro-2,2-dimethylpropanoate is sourced from PubChem (CID 89364818), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).