4-chloro-5-methyl-1-[2-(2,2,3,3-tetrafluoropropoxy)ethyl]pyrazole

C9H11ClF4N2O — CID 99827721

IUPAC4-chloro-5-methyl-1-[2-(2,2,3,3-tetrafluoropropoxy)ethyl]pyrazole
SMILESCc1c(Cl)cnn1CCOCC(F)(F)C(F)F
InChIInChI=1S/C9H11ClF4N2O/c1-6-7(10)4-15-16(6)2-3-17-5-9(13,14)8(11)12/h4,8H,2-3,5H2,1H3
InChIKeyAWTHJXQPJOLPII-UHFFFAOYSA-N
MW274.64 g/mol
LogP2.76
Rot. Bonds6

About 4-chloro-5-methyl-1-[2-(2,2,3,3-tetrafluoropropoxy)ethyl]pyrazole

4-chloro-5-methyl-1-[2-(2,2,3,3-tetrafluoropropoxy)ethyl]pyrazole (PubChem CID 99827721) has the molecular formula C9H11ClF4N2O and a molecular weight of 274.64 g/mol. Its IUPAC name is 4-chloro-5-methyl-1-[2-(2,2,3,3-tetrafluoropropoxy)ethyl]pyrazole.

Molecular Properties

Compound Name4-chloro-5-methyl-1-[2-(2,2,3,3-tetrafluoropropoxy)ethyl]pyrazole
PubChem CID99827721
Molecular FormulaC9H11ClF4N2O
Molecular Weight274.64 g/mol
Exact Mass274.05
IUPAC Name4-chloro-5-methyl-1-[2-(2,2,3,3-tetrafluoropropoxy)ethyl]pyrazole
SMILESCc1c(Cl)cnn1CCOCC(F)(F)C(F)F
InChIInChI=1S/C9H11ClF4N2O/c1-6-7(10)4-15-16(6)2-3-17-5-9(13,14)8(11)12/h4,8H,2-3,5H2,1H3
InChIKeyAWTHJXQPJOLPII-UHFFFAOYSA-N
XLogP2.76
TPSA27.05 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.64
LogP ≤ 52.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-chloro-5-methyl-1-[2-(2,2,3,3-tetrafluoropropoxy)ethyl]pyrazole?
The IUPAC name of 4-chloro-5-methyl-1-[2-(2,2,3,3-tetrafluoropropoxy)ethyl]pyrazole (CID 99827721) is 4-chloro-5-methyl-1-[2-(2,2,3,3-tetrafluoropropoxy)ethyl]pyrazole.
What is the SMILES notation for 4-chloro-5-methyl-1-[2-(2,2,3,3-tetrafluoropropoxy)ethyl]pyrazole?
The canonical SMILES for 4-chloro-5-methyl-1-[2-(2,2,3,3-tetrafluoropropoxy)ethyl]pyrazole is Cc1c(Cl)cnn1CCOCC(F)(F)C(F)F.
What is the InChIKey of 4-chloro-5-methyl-1-[2-(2,2,3,3-tetrafluoropropoxy)ethyl]pyrazole?
The InChIKey is AWTHJXQPJOLPII-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H11ClF4N2O/c1-6-7(10)4-15-16(6)2-3-17-5-9(13,14)8(11)12/h4,8H,2-3,5H2,1H3.
What are the key properties of 4-chloro-5-methyl-1-[2-(2,2,3,3-tetrafluoropropoxy)ethyl]pyrazole?
4-chloro-5-methyl-1-[2-(2,2,3,3-tetrafluoropropoxy)ethyl]pyrazole has a molecular weight of 274.64 g/mol, XLogP of 2.76, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-5-methyl-1-[2-(2,2,3,3-tetrafluoropropoxy)ethyl]pyrazole is sourced from PubChem (CID 99827721), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).