3-(1-chloro-1,2,2,2-tetrafluoroethyl)-1,4-dimethylpyrazole

C7H7ClF4N2 — CID 90710152

IUPAC3-(1-chloro-1,2,2,2-tetrafluoroethyl)-1,4-dimethylpyrazole
SMILESCc1cn(C)nc1C(F)(Cl)C(F)(F)F
InChIInChI=1S/C7H7ClF4N2/c1-4-3-14(2)13-5(4)6(8,9)7(10,11)12/h3H,1-2H3
InChIKeyITPYQEGPVDMBLE-UHFFFAOYSA-N
MW230.59 g/mol
LogP2.65
Rot. Bonds1

About 3-(1-chloro-1,2,2,2-tetrafluoroethyl)-1,4-dimethylpyrazole

3-(1-chloro-1,2,2,2-tetrafluoroethyl)-1,4-dimethylpyrazole (PubChem CID 90710152) has the molecular formula C7H7ClF4N2 and a molecular weight of 230.59 g/mol. Its IUPAC name is 3-(1-chloro-1,2,2,2-tetrafluoroethyl)-1,4-dimethylpyrazole.

Molecular Properties

Compound Name3-(1-chloro-1,2,2,2-tetrafluoroethyl)-1,4-dimethylpyrazole
PubChem CID90710152
Molecular FormulaC7H7ClF4N2
Molecular Weight230.59 g/mol
Exact Mass230.02
IUPAC Name3-(1-chloro-1,2,2,2-tetrafluoroethyl)-1,4-dimethylpyrazole
SMILESCc1cn(C)nc1C(F)(Cl)C(F)(F)F
InChIInChI=1S/C7H7ClF4N2/c1-4-3-14(2)13-5(4)6(8,9)7(10,11)12/h3H,1-2H3
InChIKeyITPYQEGPVDMBLE-UHFFFAOYSA-N
XLogP2.65
TPSA17.82 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500230.59
LogP ≤ 52.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-(1-chloro-1,2,2,2-tetrafluoroethyl)-1,4-dimethylpyrazole?
The IUPAC name of 3-(1-chloro-1,2,2,2-tetrafluoroethyl)-1,4-dimethylpyrazole (CID 90710152) is 3-(1-chloro-1,2,2,2-tetrafluoroethyl)-1,4-dimethylpyrazole.
What is the SMILES notation for 3-(1-chloro-1,2,2,2-tetrafluoroethyl)-1,4-dimethylpyrazole?
The canonical SMILES for 3-(1-chloro-1,2,2,2-tetrafluoroethyl)-1,4-dimethylpyrazole is Cc1cn(C)nc1C(F)(Cl)C(F)(F)F.
What is the InChIKey of 3-(1-chloro-1,2,2,2-tetrafluoroethyl)-1,4-dimethylpyrazole?
The InChIKey is ITPYQEGPVDMBLE-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H7ClF4N2/c1-4-3-14(2)13-5(4)6(8,9)7(10,11)12/h3H,1-2H3.
What are the key properties of 3-(1-chloro-1,2,2,2-tetrafluoroethyl)-1,4-dimethylpyrazole?
3-(1-chloro-1,2,2,2-tetrafluoroethyl)-1,4-dimethylpyrazole has a molecular weight of 230.59 g/mol, XLogP of 2.65, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1-chloro-1,2,2,2-tetrafluoroethyl)-1,4-dimethylpyrazole is sourced from PubChem (CID 90710152), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).