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

C14H22ClF3N2O — CID 82699338

IUPAC4-(1-chloroethyl)-3,5-diethyl-1-[3-(2,2,2-trifluoroethoxy)propyl]pyrazole
SMILESCCc1nn(CCCOCC(F)(F)F)c(CC)c1C(C)Cl
InChIInChI=1S/C14H22ClF3N2O/c1-4-11-13(10(3)15)12(5-2)20(19-11)7-6-8-21-9-14(16,17)18/h10H,4-9H2,1-3H3
InChIKeyCDLZRAVAINAHIK-UHFFFAOYSA-N
MW326.79 g/mol
LogP4.28
Rot. Bonds8

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

4-(1-chloroethyl)-3,5-diethyl-1-[3-(2,2,2-trifluoroethoxy)propyl]pyrazole (PubChem CID 82699338) has the molecular formula C14H22ClF3N2O and a molecular weight of 326.79 g/mol. Its IUPAC name is 4-(1-chloroethyl)-3,5-diethyl-1-[3-(2,2,2-trifluoroethoxy)propyl]pyrazole.

Molecular Properties

Compound Name4-(1-chloroethyl)-3,5-diethyl-1-[3-(2,2,2-trifluoroethoxy)propyl]pyrazole
PubChem CID82699338
Molecular FormulaC14H22ClF3N2O
Molecular Weight326.79 g/mol
Exact Mass326.14
IUPAC Name4-(1-chloroethyl)-3,5-diethyl-1-[3-(2,2,2-trifluoroethoxy)propyl]pyrazole
SMILESCCc1nn(CCCOCC(F)(F)F)c(CC)c1C(C)Cl
InChIInChI=1S/C14H22ClF3N2O/c1-4-11-13(10(3)15)12(5-2)20(19-11)7-6-8-21-9-14(16,17)18/h10H,4-9H2,1-3H3
InChIKeyCDLZRAVAINAHIK-UHFFFAOYSA-N
XLogP4.28
TPSA27.05 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.79
LogP ≤ 54.28
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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Related Compounds

1-butyl-4-(1-chloroethyl)-3,5-diethylpyrazole
CID 82699491
4-(1-chloroethyl)-3,5-diethyl-1-[2-(trifluoromethylsulfanyl)ethyl]pyrazole
CID 116618017
4-(1-chloroethyl)-3,5-diethyl-1-(2-propan-2-yloxyethyl)pyrazole
CID 82700077
5,7-dichloro-3-ethyl-1-[3-(2,2,2-trifluoroethoxy)propyl]pyrazolo[4,5-d]pyrimidine
CID 162580082
1-[1-(2-butoxyethyl)-3,5-diethylpyrazol-4-yl]-N-methylethanamine
CID 82698129
1-[1-(3-ethoxypropyl)-3,5-diethylpyrazol-4-yl]-N-methylpropan-1-amine
CID 82696841
1-[3,5-diethyl-1-(3,3,3-trifluoropropyl)pyrazol-4-yl]ethanol
CID 82697397
1-[3,5-diethyl-1-(3-fluoropropyl)pyrazol-4-yl]ethanamine
CID 82696919
1-[3,5-diethyl-1-(4-methoxybutyl)pyrazol-4-yl]ethanamine
CID 113437167
3,5-diethyl-1-[3-(2,2,2-trifluoroethoxy)propyl]pyrazole
CID 82699534
1-(3,5-diethyl-1-pentylpyrazol-4-yl)ethanamine
CID 82697450
1-(3,5-diethyl-1-pentylpyrazol-4-yl)ethanol
CID 82698165

Frequently Asked Questions

What is the IUPAC name of 4-(1-chloroethyl)-3,5-diethyl-1-[3-(2,2,2-trifluoroethoxy)propyl]pyrazole?
The IUPAC name of 4-(1-chloroethyl)-3,5-diethyl-1-[3-(2,2,2-trifluoroethoxy)propyl]pyrazole (CID 82699338) is 4-(1-chloroethyl)-3,5-diethyl-1-[3-(2,2,2-trifluoroethoxy)propyl]pyrazole.
What is the SMILES notation for 4-(1-chloroethyl)-3,5-diethyl-1-[3-(2,2,2-trifluoroethoxy)propyl]pyrazole?
The canonical SMILES for 4-(1-chloroethyl)-3,5-diethyl-1-[3-(2,2,2-trifluoroethoxy)propyl]pyrazole is CCc1nn(CCCOCC(F)(F)F)c(CC)c1C(C)Cl.
What is the InChIKey of 4-(1-chloroethyl)-3,5-diethyl-1-[3-(2,2,2-trifluoroethoxy)propyl]pyrazole?
The InChIKey is CDLZRAVAINAHIK-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22ClF3N2O/c1-4-11-13(10(3)15)12(5-2)20(19-11)7-6-8-21-9-14(16,17)18/h10H,4-9H2,1-3H3.
What are the key properties of 4-(1-chloroethyl)-3,5-diethyl-1-[3-(2,2,2-trifluoroethoxy)propyl]pyrazole?
4-(1-chloroethyl)-3,5-diethyl-1-[3-(2,2,2-trifluoroethoxy)propyl]pyrazole has a molecular weight of 326.79 g/mol, XLogP of 4.28, 8 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-diethyl-1-[3-(2,2,2-trifluoroethoxy)propyl]pyrazole is sourced from PubChem (CID 82699338), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).