5-(1,1,2,2,3,3,3-heptafluoropropyl)-3-(4-methoxyphenyl)-1H-pyrazole

C13H9F7N2O — CID 2782546

IUPAC5-(1,1,2,2,3,3,3-heptafluoropropyl)-3-(4-methoxyphenyl)-1H-pyrazole
SMILESCOc1ccc(-c2cc(C(F)(F)C(F)(F)C(F)(F)F)[nH]n2)cc1
InChIInChI=1S/C13H9F7N2O/c1-23-8-4-2-7(3-5-8)9-6-10(22-21-9)11(14,15)12(16,17)13(18,19)20/h2-6H,1H3,(H,21,22)
InChIKeyFTUWBRLQSHATEJ-UHFFFAOYSA-N
MW342.21 g/mol
LogP4.37
Rot. Bonds4

About 5-(1,1,2,2,3,3,3-heptafluoropropyl)-3-(4-methoxyphenyl)-1H-pyrazole

5-(1,1,2,2,3,3,3-heptafluoropropyl)-3-(4-methoxyphenyl)-1H-pyrazole (PubChem CID 2782546) has the molecular formula C13H9F7N2O and a molecular weight of 342.21 g/mol. Its IUPAC name is 5-(1,1,2,2,3,3,3-heptafluoropropyl)-3-(4-methoxyphenyl)-1H-pyrazole.

Molecular Properties

Compound Name5-(1,1,2,2,3,3,3-heptafluoropropyl)-3-(4-methoxyphenyl)-1H-pyrazole
PubChem CID2782546
Molecular FormulaC13H9F7N2O
Molecular Weight342.21 g/mol
Exact Mass342.06
IUPAC Name5-(1,1,2,2,3,3,3-heptafluoropropyl)-3-(4-methoxyphenyl)-1H-pyrazole
SMILESCOc1ccc(-c2cc(C(F)(F)C(F)(F)C(F)(F)F)[nH]n2)cc1
InChIInChI=1S/C13H9F7N2O/c1-23-8-4-2-7(3-5-8)9-6-10(22-21-9)11(14,15)12(16,17)13(18,19)20/h2-6H,1H3,(H,21,22)
InChIKeyFTUWBRLQSHATEJ-UHFFFAOYSA-N
XLogP4.37
TPSA37.91 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.21
LogP ≤ 54.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2-[3-(4-methoxyphenyl)-1H-pyrazol-5-yl]propan-2-amine
CID 83850457
3-(4-methoxyphenyl)-N-(2,2,2-trifluoroethyl)-1H-pyrazole-5-carboxamide
CID 70732817
5-(1,1-difluoroethyl)-3-(3-methoxyphenyl)-1H-pyrazole
CID 142088621
5-[4-(4-tert-butylphenyl)phenyl]-3-(4-methoxyphenyl)-1H-pyrazole
CID 166627944
3-(4-propoxyphenyl)-5-(trifluoromethyl)-1H-pyrazole
CID 142669971
5-(chloromethyl)-3-(4-methoxyphenyl)-1H-pyrazole
CID 75528285
5-(4-bromophenyl)-3-(4-methoxyphenyl)-1H-pyrazole
CID 46888077
3-(4-methoxyphenyl)-N-[4-(trifluoromethoxy)phenyl]-1H-pyrazole-5-carboxamide
CID 19508730
3-(4-methoxyphenyl)-5-[3-(4-methoxyphenyl)-1H-pyrazol-5-yl]-1,2,4-oxadiazole
CID 20941123
3-[3-(4-methoxyphenyl)-1H-pyrazol-5-yl]butan-2-ol
CID 14568875
2,4,6-tris(4-methoxyphenyl)pyrimidine
CID 11784296
3-(4-methoxyphenyl)-5-thiophen-2-yl-1H-pyrazole
CID 18175413

Frequently Asked Questions

What is the IUPAC name of 5-(1,1,2,2,3,3,3-heptafluoropropyl)-3-(4-methoxyphenyl)-1H-pyrazole?
The IUPAC name of 5-(1,1,2,2,3,3,3-heptafluoropropyl)-3-(4-methoxyphenyl)-1H-pyrazole (CID 2782546) is 5-(1,1,2,2,3,3,3-heptafluoropropyl)-3-(4-methoxyphenyl)-1H-pyrazole.
What is the SMILES notation for 5-(1,1,2,2,3,3,3-heptafluoropropyl)-3-(4-methoxyphenyl)-1H-pyrazole?
The canonical SMILES for 5-(1,1,2,2,3,3,3-heptafluoropropyl)-3-(4-methoxyphenyl)-1H-pyrazole is COc1ccc(-c2cc(C(F)(F)C(F)(F)C(F)(F)F)[nH]n2)cc1.
What is the InChIKey of 5-(1,1,2,2,3,3,3-heptafluoropropyl)-3-(4-methoxyphenyl)-1H-pyrazole?
The InChIKey is FTUWBRLQSHATEJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H9F7N2O/c1-23-8-4-2-7(3-5-8)9-6-10(22-21-9)11(14,15)12(16,17)13(18,19)20/h2-6H,1H3,(H,21,22).
What are the key properties of 5-(1,1,2,2,3,3,3-heptafluoropropyl)-3-(4-methoxyphenyl)-1H-pyrazole?
5-(1,1,2,2,3,3,3-heptafluoropropyl)-3-(4-methoxyphenyl)-1H-pyrazole has a molecular weight of 342.21 g/mol, XLogP of 4.37, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(1,1,2,2,3,3,3-heptafluoropropyl)-3-(4-methoxyphenyl)-1H-pyrazole is sourced from PubChem (CID 2782546), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).