4-(1-chloroethyl)-3,5-dimethyl-1-[3-(2,2,2-trifluoroethoxy)propyl]pyrazole

C12H18ClF3N2O — CID 62729835

IUPAC4-(1-chloroethyl)-3,5-dimethyl-1-[3-(2,2,2-trifluoroethoxy)propyl]pyrazole
SMILESCc1nn(CCCOCC(F)(F)F)c(C)c1C(C)Cl
InChIInChI=1S/C12H18ClF3N2O/c1-8(13)11-9(2)17-18(10(11)3)5-4-6-19-7-12(14,15)16/h8H,4-7H2,1-3H3
InChIKeyGTZLDFNSMIWMTE-UHFFFAOYSA-N
MW298.74 g/mol
LogP3.77
Rot. Bonds6

About 4-(1-chloroethyl)-3,5-dimethyl-1-[3-(2,2,2-trifluoroethoxy)propyl]pyrazole

4-(1-chloroethyl)-3,5-dimethyl-1-[3-(2,2,2-trifluoroethoxy)propyl]pyrazole (PubChem CID 62729835) has the molecular formula C12H18ClF3N2O and a molecular weight of 298.74 g/mol. Its IUPAC name is 4-(1-chloroethyl)-3,5-dimethyl-1-[3-(2,2,2-trifluoroethoxy)propyl]pyrazole.

Molecular Properties

Compound Name4-(1-chloroethyl)-3,5-dimethyl-1-[3-(2,2,2-trifluoroethoxy)propyl]pyrazole
PubChem CID62729835
Molecular FormulaC12H18ClF3N2O
Molecular Weight298.74 g/mol
Exact Mass298.11
IUPAC Name4-(1-chloroethyl)-3,5-dimethyl-1-[3-(2,2,2-trifluoroethoxy)propyl]pyrazole
SMILESCc1nn(CCCOCC(F)(F)F)c(C)c1C(C)Cl
InChIInChI=1S/C12H18ClF3N2O/c1-8(13)11-9(2)17-18(10(11)3)5-4-6-19-7-12(14,15)16/h8H,4-7H2,1-3H3
InChIKeyGTZLDFNSMIWMTE-UHFFFAOYSA-N
XLogP3.77
TPSA27.05 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.74
LogP ≤ 53.77
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-chloroethyl)-3,5-dimethyl-1-[3-(2,2,2-trifluoroethoxy)propyl]pyrazole?
The IUPAC name of 4-(1-chloroethyl)-3,5-dimethyl-1-[3-(2,2,2-trifluoroethoxy)propyl]pyrazole (CID 62729835) is 4-(1-chloroethyl)-3,5-dimethyl-1-[3-(2,2,2-trifluoroethoxy)propyl]pyrazole.
What is the SMILES notation for 4-(1-chloroethyl)-3,5-dimethyl-1-[3-(2,2,2-trifluoroethoxy)propyl]pyrazole?
The canonical SMILES for 4-(1-chloroethyl)-3,5-dimethyl-1-[3-(2,2,2-trifluoroethoxy)propyl]pyrazole is Cc1nn(CCCOCC(F)(F)F)c(C)c1C(C)Cl.
What is the InChIKey of 4-(1-chloroethyl)-3,5-dimethyl-1-[3-(2,2,2-trifluoroethoxy)propyl]pyrazole?
The InChIKey is GTZLDFNSMIWMTE-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18ClF3N2O/c1-8(13)11-9(2)17-18(10(11)3)5-4-6-19-7-12(14,15)16/h8H,4-7H2,1-3H3.
What are the key properties of 4-(1-chloroethyl)-3,5-dimethyl-1-[3-(2,2,2-trifluoroethoxy)propyl]pyrazole?
4-(1-chloroethyl)-3,5-dimethyl-1-[3-(2,2,2-trifluoroethoxy)propyl]pyrazole has a molecular weight of 298.74 g/mol, XLogP of 3.77, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1-chloroethyl)-3,5-dimethyl-1-[3-(2,2,2-trifluoroethoxy)propyl]pyrazole is sourced from PubChem (CID 62729835), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).