butyl 2-[3-chloro-4-(4-chloropyrazol-1-yl)phenyl]propanoate

C16H18Cl2N2O2 — CID 54377532

IUPACbutyl 2-[3-chloro-4-(4-chloropyrazol-1-yl)phenyl]propanoate
SMILESCCCCOC(=O)C(C)c1ccc(-n2cc(Cl)cn2)c(Cl)c1
InChIInChI=1S/C16H18Cl2N2O2/c1-3-4-7-22-16(21)11(2)12-5-6-15(14(18)8-12)20-10-13(17)9-19-20/h5-6,8-11H,3-4,7H2,1-2H3
InChIKeyUXPDHHGKASVTKM-UHFFFAOYSA-N
MW341.24 g/mol
LogP4.63
Rot. Bonds6

About butyl 2-[3-chloro-4-(4-chloropyrazol-1-yl)phenyl]propanoate

butyl 2-[3-chloro-4-(4-chloropyrazol-1-yl)phenyl]propanoate (PubChem CID 54377532) has the molecular formula C16H18Cl2N2O2 and a molecular weight of 341.24 g/mol. Its IUPAC name is butyl 2-[3-chloro-4-(4-chloropyrazol-1-yl)phenyl]propanoate.

Molecular Properties

Compound Namebutyl 2-[3-chloro-4-(4-chloropyrazol-1-yl)phenyl]propanoate
PubChem CID54377532
Molecular FormulaC16H18Cl2N2O2
Molecular Weight341.24 g/mol
Exact Mass340.07
IUPAC Namebutyl 2-[3-chloro-4-(4-chloropyrazol-1-yl)phenyl]propanoate
SMILESCCCCOC(=O)C(C)c1ccc(-n2cc(Cl)cn2)c(Cl)c1
InChIInChI=1S/C16H18Cl2N2O2/c1-3-4-7-22-16(21)11(2)12-5-6-15(14(18)8-12)20-10-13(17)9-19-20/h5-6,8-11H,3-4,7H2,1-2H3
InChIKeyUXPDHHGKASVTKM-UHFFFAOYSA-N
XLogP4.63
TPSA44.12 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.24
LogP ≤ 54.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze butyl 2-[3-chloro-4-(4-chloropyrazol-1-yl)phenyl]propanoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of butyl 2-[3-chloro-4-(4-chloropyrazol-1-yl)phenyl]propanoate?
The IUPAC name of butyl 2-[3-chloro-4-(4-chloropyrazol-1-yl)phenyl]propanoate (CID 54377532) is butyl 2-[3-chloro-4-(4-chloropyrazol-1-yl)phenyl]propanoate.
What is the SMILES notation for butyl 2-[3-chloro-4-(4-chloropyrazol-1-yl)phenyl]propanoate?
The canonical SMILES for butyl 2-[3-chloro-4-(4-chloropyrazol-1-yl)phenyl]propanoate is CCCCOC(=O)C(C)c1ccc(-n2cc(Cl)cn2)c(Cl)c1.
What is the InChIKey of butyl 2-[3-chloro-4-(4-chloropyrazol-1-yl)phenyl]propanoate?
The InChIKey is UXPDHHGKASVTKM-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18Cl2N2O2/c1-3-4-7-22-16(21)11(2)12-5-6-15(14(18)8-12)20-10-13(17)9-19-20/h5-6,8-11H,3-4,7H2,1-2H3.
What are the key properties of butyl 2-[3-chloro-4-(4-chloropyrazol-1-yl)phenyl]propanoate?
butyl 2-[3-chloro-4-(4-chloropyrazol-1-yl)phenyl]propanoate has a molecular weight of 341.24 g/mol, XLogP of 4.63, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for butyl 2-[3-chloro-4-(4-chloropyrazol-1-yl)phenyl]propanoate is sourced from PubChem (CID 54377532), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).