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

C10H14ClF3N2O — CID 62729851

IUPAC4-(1-chloropropyl)-1-[2-(2,2,2-trifluoroethoxy)ethyl]pyrazole
SMILESCCC(Cl)c1cnn(CCOCC(F)(F)F)c1
InChIInChI=1S/C10H14ClF3N2O/c1-2-9(11)8-5-15-16(6-8)3-4-17-7-10(12,13)14/h5-6,9H,2-4,7H2,1H3
InChIKeyIWRNTUZWIZFSFF-UHFFFAOYSA-N
MW270.68 g/mol
LogP3.15
Rot. Bonds6

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

4-(1-chloropropyl)-1-[2-(2,2,2-trifluoroethoxy)ethyl]pyrazole (PubChem CID 62729851) has the molecular formula C10H14ClF3N2O and a molecular weight of 270.68 g/mol. Its IUPAC name is 4-(1-chloropropyl)-1-[2-(2,2,2-trifluoroethoxy)ethyl]pyrazole.

Molecular Properties

Compound Name4-(1-chloropropyl)-1-[2-(2,2,2-trifluoroethoxy)ethyl]pyrazole
PubChem CID62729851
Molecular FormulaC10H14ClF3N2O
Molecular Weight270.68 g/mol
Exact Mass270.07
IUPAC Name4-(1-chloropropyl)-1-[2-(2,2,2-trifluoroethoxy)ethyl]pyrazole
SMILESCCC(Cl)c1cnn(CCOCC(F)(F)F)c1
InChIInChI=1S/C10H14ClF3N2O/c1-2-9(11)8-5-15-16(6-8)3-4-17-7-10(12,13)14/h5-6,9H,2-4,7H2,1H3
InChIKeyIWRNTUZWIZFSFF-UHFFFAOYSA-N
XLogP3.15
TPSA27.05 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.68
LogP ≤ 53.15
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'}

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Frequently Asked Questions

What is the IUPAC name of 4-(1-chloropropyl)-1-[2-(2,2,2-trifluoroethoxy)ethyl]pyrazole?
The IUPAC name of 4-(1-chloropropyl)-1-[2-(2,2,2-trifluoroethoxy)ethyl]pyrazole (CID 62729851) is 4-(1-chloropropyl)-1-[2-(2,2,2-trifluoroethoxy)ethyl]pyrazole.
What is the SMILES notation for 4-(1-chloropropyl)-1-[2-(2,2,2-trifluoroethoxy)ethyl]pyrazole?
The canonical SMILES for 4-(1-chloropropyl)-1-[2-(2,2,2-trifluoroethoxy)ethyl]pyrazole is CCC(Cl)c1cnn(CCOCC(F)(F)F)c1.
What is the InChIKey of 4-(1-chloropropyl)-1-[2-(2,2,2-trifluoroethoxy)ethyl]pyrazole?
The InChIKey is IWRNTUZWIZFSFF-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H14ClF3N2O/c1-2-9(11)8-5-15-16(6-8)3-4-17-7-10(12,13)14/h5-6,9H,2-4,7H2,1H3.
What are the key properties of 4-(1-chloropropyl)-1-[2-(2,2,2-trifluoroethoxy)ethyl]pyrazole?
4-(1-chloropropyl)-1-[2-(2,2,2-trifluoroethoxy)ethyl]pyrazole has a molecular weight of 270.68 g/mol, XLogP of 3.15, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1-chloropropyl)-1-[2-(2,2,2-trifluoroethoxy)ethyl]pyrazole is sourced from PubChem (CID 62729851), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).