4-(1-chloropropyl)-1-[3-(2,2,2-trifluoroethoxy)propyl]pyrazole

C11H16ClF3N2O — CID 62729671

IUPAC4-(1-chloropropyl)-1-[3-(2,2,2-trifluoroethoxy)propyl]pyrazole
SMILESCCC(Cl)c1cnn(CCCOCC(F)(F)F)c1
InChIInChI=1S/C11H16ClF3N2O/c1-2-10(12)9-6-16-17(7-9)4-3-5-18-8-11(13,14)15/h6-7,10H,2-5,8H2,1H3
InChIKeyASKBCCGAHJFLMF-UHFFFAOYSA-N
MW284.71 g/mol
LogP3.54
Rot. Bonds7

About 4-(1-chloropropyl)-1-[3-(2,2,2-trifluoroethoxy)propyl]pyrazole

4-(1-chloropropyl)-1-[3-(2,2,2-trifluoroethoxy)propyl]pyrazole (PubChem CID 62729671) has the molecular formula C11H16ClF3N2O and a molecular weight of 284.71 g/mol. Its IUPAC name is 4-(1-chloropropyl)-1-[3-(2,2,2-trifluoroethoxy)propyl]pyrazole.

Molecular Properties

Compound Name4-(1-chloropropyl)-1-[3-(2,2,2-trifluoroethoxy)propyl]pyrazole
PubChem CID62729671
Molecular FormulaC11H16ClF3N2O
Molecular Weight284.71 g/mol
Exact Mass284.09
IUPAC Name4-(1-chloropropyl)-1-[3-(2,2,2-trifluoroethoxy)propyl]pyrazole
SMILESCCC(Cl)c1cnn(CCCOCC(F)(F)F)c1
InChIInChI=1S/C11H16ClF3N2O/c1-2-10(12)9-6-16-17(7-9)4-3-5-18-8-11(13,14)15/h6-7,10H,2-5,8H2,1H3
InChIKeyASKBCCGAHJFLMF-UHFFFAOYSA-N
XLogP3.54
TPSA27.05 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.71
LogP ≤ 53.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 4-(1-chloropropyl)-1-[3-(2,2,2-trifluoroethoxy)propyl]pyrazole 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 4-(1-chloropropyl)-1-[3-(2,2,2-trifluoroethoxy)propyl]pyrazole?
The IUPAC name of 4-(1-chloropropyl)-1-[3-(2,2,2-trifluoroethoxy)propyl]pyrazole (CID 62729671) is 4-(1-chloropropyl)-1-[3-(2,2,2-trifluoroethoxy)propyl]pyrazole.
What is the SMILES notation for 4-(1-chloropropyl)-1-[3-(2,2,2-trifluoroethoxy)propyl]pyrazole?
The canonical SMILES for 4-(1-chloropropyl)-1-[3-(2,2,2-trifluoroethoxy)propyl]pyrazole is CCC(Cl)c1cnn(CCCOCC(F)(F)F)c1.
What is the InChIKey of 4-(1-chloropropyl)-1-[3-(2,2,2-trifluoroethoxy)propyl]pyrazole?
The InChIKey is ASKBCCGAHJFLMF-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16ClF3N2O/c1-2-10(12)9-6-16-17(7-9)4-3-5-18-8-11(13,14)15/h6-7,10H,2-5,8H2,1H3.
What are the key properties of 4-(1-chloropropyl)-1-[3-(2,2,2-trifluoroethoxy)propyl]pyrazole?
4-(1-chloropropyl)-1-[3-(2,2,2-trifluoroethoxy)propyl]pyrazole has a molecular weight of 284.71 g/mol, XLogP of 3.54, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1-chloropropyl)-1-[3-(2,2,2-trifluoroethoxy)propyl]pyrazole is sourced from PubChem (CID 62729671), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).