1-methyl-4-[2-(2,2,3,3-tetrafluoropropoxy)ethoxy]pyrazole

C9H12F4N2O2 — CID 99801181

IUPAC1-methyl-4-[2-(2,2,3,3-tetrafluoropropoxy)ethoxy]pyrazole
SMILESCn1cc(OCCOCC(F)(F)C(F)F)cn1
InChIInChI=1S/C9H12F4N2O2/c1-15-5-7(4-14-15)17-3-2-16-6-9(12,13)8(10)11/h4-5,8H,2-3,6H2,1H3
InChIKeyYTXSKDKKCHRMCA-UHFFFAOYSA-N
MW256.20 g/mol
LogP1.72
Rot. Bonds7

About 1-methyl-4-[2-(2,2,3,3-tetrafluoropropoxy)ethoxy]pyrazole

1-methyl-4-[2-(2,2,3,3-tetrafluoropropoxy)ethoxy]pyrazole (PubChem CID 99801181) has the molecular formula C9H12F4N2O2 and a molecular weight of 256.20 g/mol. Its IUPAC name is 1-methyl-4-[2-(2,2,3,3-tetrafluoropropoxy)ethoxy]pyrazole.

Molecular Properties

Compound Name1-methyl-4-[2-(2,2,3,3-tetrafluoropropoxy)ethoxy]pyrazole
PubChem CID99801181
Molecular FormulaC9H12F4N2O2
Molecular Weight256.20 g/mol
Exact Mass256.08
IUPAC Name1-methyl-4-[2-(2,2,3,3-tetrafluoropropoxy)ethoxy]pyrazole
SMILESCn1cc(OCCOCC(F)(F)C(F)F)cn1
InChIInChI=1S/C9H12F4N2O2/c1-15-5-7(4-14-15)17-3-2-16-6-9(12,13)8(10)11/h4-5,8H,2-3,6H2,1H3
InChIKeyYTXSKDKKCHRMCA-UHFFFAOYSA-N
XLogP1.72
TPSA36.28 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.20
LogP ≤ 51.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-fluoro-2-[(1-methyl-1H-pyrazol-4-yl)oxy]acetic acid
CID 116792176
1-methyl-4-(prop-2-yn-1-yloxy)-1H-pyrazole
CID 116794077
2-[4-(2,2-difluoroethoxy)-1H-pyrazol-1-yl]acetic acid
CID 138986049
4-Methoxy-1-methyl-1H-pyrazole
CID 12695060
2-(1-ethylpyrazol-4-yl)oxy-N-methyl-N-(2,2,2-trifluoroethyl)acetamide
CID 99839180
1-Ethyl-4-[2-(oxolan-2-ylmethoxy)ethoxy]pyrazole
CID 102563823
4-[[(1R)-2,2-difluorocyclopentyl]methoxy]-1-methylpyrazole
CID 164631095
4-(Difluoromethoxy)-1-ethylpyrazole
CID 57039471
1-Methyl-4-(trifluoromethoxy)pyrazole
CID 89753546
4-(Difluoromethoxy)-1-methylpyrazole
CID 91217050
1-Propan-2-yl-4-(2,2,2-trifluoroethoxy)pyrazole
CID 116805248
4-(difluoromethoxy)-1-isopropyl-1H-pyrazole
CID 116805445

Frequently Asked Questions

What is the IUPAC name of 1-methyl-4-[2-(2,2,3,3-tetrafluoropropoxy)ethoxy]pyrazole?
The IUPAC name of 1-methyl-4-[2-(2,2,3,3-tetrafluoropropoxy)ethoxy]pyrazole (CID 99801181) is 1-methyl-4-[2-(2,2,3,3-tetrafluoropropoxy)ethoxy]pyrazole.
What is the SMILES notation for 1-methyl-4-[2-(2,2,3,3-tetrafluoropropoxy)ethoxy]pyrazole?
The canonical SMILES for 1-methyl-4-[2-(2,2,3,3-tetrafluoropropoxy)ethoxy]pyrazole is Cn1cc(OCCOCC(F)(F)C(F)F)cn1.
What is the InChIKey of 1-methyl-4-[2-(2,2,3,3-tetrafluoropropoxy)ethoxy]pyrazole?
The InChIKey is YTXSKDKKCHRMCA-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12F4N2O2/c1-15-5-7(4-14-15)17-3-2-16-6-9(12,13)8(10)11/h4-5,8H,2-3,6H2,1H3.
What are the key properties of 1-methyl-4-[2-(2,2,3,3-tetrafluoropropoxy)ethoxy]pyrazole?
1-methyl-4-[2-(2,2,3,3-tetrafluoropropoxy)ethoxy]pyrazole has a molecular weight of 256.20 g/mol, XLogP of 1.72, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-4-[2-(2,2,3,3-tetrafluoropropoxy)ethoxy]pyrazole is sourced from PubChem (CID 99801181), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).