5-methyl-3-[(1R)-1,2,2,2-tetrafluoro-1-(1,1,2,2,3,3,3-heptafluoropropoxy)ethyl]-1H-pyrazole

C9H5F11N2O — CID 97290888

IUPAC5-methyl-3-[(1R)-1,2,2,2-tetrafluoro-1-(1,1,2,2,3,3,3-heptafluoropropoxy)ethyl]-1H-pyrazole
SMILESCc1cc([C@](F)(OC(F)(F)C(F)(F)C(F)(F)F)C(F)(F)F)n[nH]1
InChIInChI=1S/C9H5F11N2O/c1-3-2-4(22-21-3)5(10,7(13,14)15)23-9(19,20)6(11,12)8(16,17)18/h2H,1H3,(H,21,22)/t5-/m0/s1
InChIKeyQNIZRURLNRWOKX-YFKPBYRVSA-N
MW366.13 g/mol
LogP4.21
Rot. Bonds4

About 5-methyl-3-[(1R)-1,2,2,2-tetrafluoro-1-(1,1,2,2,3,3,3-heptafluoropropoxy)ethyl]-1H-pyrazole

5-methyl-3-[(1R)-1,2,2,2-tetrafluoro-1-(1,1,2,2,3,3,3-heptafluoropropoxy)ethyl]-1H-pyrazole (PubChem CID 97290888) has the molecular formula C9H5F11N2O and a molecular weight of 366.13 g/mol. Its IUPAC name is 5-methyl-3-[(1R)-1,2,2,2-tetrafluoro-1-(1,1,2,2,3,3,3-heptafluoropropoxy)ethyl]-1H-pyrazole.

Molecular Properties

Compound Name5-methyl-3-[(1R)-1,2,2,2-tetrafluoro-1-(1,1,2,2,3,3,3-heptafluoropropoxy)ethyl]-1H-pyrazole
PubChem CID97290888
Molecular FormulaC9H5F11N2O
Molecular Weight366.13 g/mol
Exact Mass366.02
IUPAC Name5-methyl-3-[(1R)-1,2,2,2-tetrafluoro-1-(1,1,2,2,3,3,3-heptafluoropropoxy)ethyl]-1H-pyrazole
SMILESCc1cc([C@](F)(OC(F)(F)C(F)(F)C(F)(F)F)C(F)(F)F)n[nH]1
InChIInChI=1S/C9H5F11N2O/c1-3-2-4(22-21-3)5(10,7(13,14)15)23-9(19,20)6(11,12)8(16,17)18/h2H,1H3,(H,21,22)/t5-/m0/s1
InChIKeyQNIZRURLNRWOKX-YFKPBYRVSA-N
XLogP4.21
TPSA37.91 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.13
LogP ≤ 54.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-methyl-3-[(1R)-1,2,2,2-tetrafluoro-1-(1,1,2,2,3,3,3-heptafluoropropoxy)ethyl]-1H-pyrazole?
The IUPAC name of 5-methyl-3-[(1R)-1,2,2,2-tetrafluoro-1-(1,1,2,2,3,3,3-heptafluoropropoxy)ethyl]-1H-pyrazole (CID 97290888) is 5-methyl-3-[(1R)-1,2,2,2-tetrafluoro-1-(1,1,2,2,3,3,3-heptafluoropropoxy)ethyl]-1H-pyrazole.
What is the SMILES notation for 5-methyl-3-[(1R)-1,2,2,2-tetrafluoro-1-(1,1,2,2,3,3,3-heptafluoropropoxy)ethyl]-1H-pyrazole?
The canonical SMILES for 5-methyl-3-[(1R)-1,2,2,2-tetrafluoro-1-(1,1,2,2,3,3,3-heptafluoropropoxy)ethyl]-1H-pyrazole is Cc1cc([C@](F)(OC(F)(F)C(F)(F)C(F)(F)F)C(F)(F)F)n[nH]1.
What is the InChIKey of 5-methyl-3-[(1R)-1,2,2,2-tetrafluoro-1-(1,1,2,2,3,3,3-heptafluoropropoxy)ethyl]-1H-pyrazole?
The InChIKey is QNIZRURLNRWOKX-YFKPBYRVSA-N. The full InChI is InChI=1S/C9H5F11N2O/c1-3-2-4(22-21-3)5(10,7(13,14)15)23-9(19,20)6(11,12)8(16,17)18/h2H,1H3,(H,21,22)/t5-/m0/s1.
What are the key properties of 5-methyl-3-[(1R)-1,2,2,2-tetrafluoro-1-(1,1,2,2,3,3,3-heptafluoropropoxy)ethyl]-1H-pyrazole?
5-methyl-3-[(1R)-1,2,2,2-tetrafluoro-1-(1,1,2,2,3,3,3-heptafluoropropoxy)ethyl]-1H-pyrazole has a molecular weight of 366.13 g/mol, XLogP of 4.21, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methyl-3-[(1R)-1,2,2,2-tetrafluoro-1-(1,1,2,2,3,3,3-heptafluoropropoxy)ethyl]-1H-pyrazole is sourced from PubChem (CID 97290888), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).