4-(1,1,2,2,3,3-hexafluoropropyl)-3-[4-(1,1,2,2,3,3-hexafluoropropyl)-1-methylpyrazol-5-yl]sulfonyl-1-methylpyrazole

C14H10F12N4O2S — CID 139600191

IUPAC4-(1,1,2,2,3,3-hexafluoropropyl)-3-[4-(1,1,2,2,3,3-hexafluoropropyl)-1-methylpyrazol-5-yl]sulfonyl-1-methylpyrazole
SMILESCn1cc(C(F)(F)C(F)(F)C(F)F)c(S(=O)(=O)c2c(C(F)(F)C(F)(F)C(F)F)cnn2C)n1
InChIInChI=1S/C14H10F12N4O2S/c1-29-4-6(12(21,22)14(25,26)10(17)18)7(28-29)33(31,32)8-5(3-27-30(8)2)11(19,20)13(23,24)9(15)16/h3-4,9-10H,1-2H3
InChIKeyAXNSBIKCKKPVPR-UHFFFAOYSA-N
MW526.30 g/mol
LogP3.97
Rot. Bonds8

About 4-(1,1,2,2,3,3-hexafluoropropyl)-3-[4-(1,1,2,2,3,3-hexafluoropropyl)-1-methylpyrazol-5-yl]sulfonyl-1-methylpyrazole

4-(1,1,2,2,3,3-hexafluoropropyl)-3-[4-(1,1,2,2,3,3-hexafluoropropyl)-1-methylpyrazol-5-yl]sulfonyl-1-methylpyrazole (PubChem CID 139600191) has the molecular formula C14H10F12N4O2S and a molecular weight of 526.30 g/mol. Its IUPAC name is 4-(1,1,2,2,3,3-hexafluoropropyl)-3-[4-(1,1,2,2,3,3-hexafluoropropyl)-1-methylpyrazol-5-yl]sulfonyl-1-methylpyrazole.

Molecular Properties

Compound Name4-(1,1,2,2,3,3-hexafluoropropyl)-3-[4-(1,1,2,2,3,3-hexafluoropropyl)-1-methylpyrazol-5-yl]sulfonyl-1-methylpyrazole
PubChem CID139600191
Molecular FormulaC14H10F12N4O2S
Molecular Weight526.30 g/mol
Exact Mass526.03
IUPAC Name4-(1,1,2,2,3,3-hexafluoropropyl)-3-[4-(1,1,2,2,3,3-hexafluoropropyl)-1-methylpyrazol-5-yl]sulfonyl-1-methylpyrazole
SMILESCn1cc(C(F)(F)C(F)(F)C(F)F)c(S(=O)(=O)c2c(C(F)(F)C(F)(F)C(F)F)cnn2C)n1
InChIInChI=1S/C14H10F12N4O2S/c1-29-4-6(12(21,22)14(25,26)10(17)18)7(28-29)33(31,32)8-5(3-27-30(8)2)11(19,20)13(23,24)9(15)16/h3-4,9-10H,1-2H3
InChIKeyAXNSBIKCKKPVPR-UHFFFAOYSA-N
XLogP3.97
TPSA69.78 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500526.30
LogP ≤ 53.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

4-tert-butyl-1-methylpyrazole-5-sulfonamide
CID 170927539
2-(1,5-dimethylpyrazol-4-yl)-2,2-difluoroacetic acid
CID 84719460
1-methyl-4-propan-2-ylpyrazole-3-sulfonamide
CID 134247755
3-bromo-1-methyl-4-(trifluoromethyl)pyrazole
CID 165459245
1-methyl-5-methylsulfonyl-4-nitropyrazole
CID 105457047
4-amino-1-methylpyrazole-3-sulfonamide
CID 122673402
1,6-dimethyl-4-(trifluoromethyl)pyrazolo[3,4-b]pyridine
CID 44822581
2-[3-(2,2,3,3-tetrafluoropropyl)imidazol-4-yl]propan-2-amine
CID 106291716
6-ethyl-1-methyl-4-(trifluoromethyl)pyrazolo[3,4-b]pyridine
CID 29091132
1-methyl-N-[2,2,2-trifluoro-1-(1-methylpyrazol-4-yl)ethyl]pyrazole-4-sulfonamide
CID 154739343
4-tert-butyl-3-(1-fluoropropyl)-1-methylpyrazole
CID 123719398
1-methyl-4-nitro-N-(2,2,3,3-tetrafluoropropyl)pyrazol-3-amine
CID 106293717

Frequently Asked Questions

What is the IUPAC name of 4-(1,1,2,2,3,3-hexafluoropropyl)-3-[4-(1,1,2,2,3,3-hexafluoropropyl)-1-methylpyrazol-5-yl]sulfonyl-1-methylpyrazole?
The IUPAC name of 4-(1,1,2,2,3,3-hexafluoropropyl)-3-[4-(1,1,2,2,3,3-hexafluoropropyl)-1-methylpyrazol-5-yl]sulfonyl-1-methylpyrazole (CID 139600191) is 4-(1,1,2,2,3,3-hexafluoropropyl)-3-[4-(1,1,2,2,3,3-hexafluoropropyl)-1-methylpyrazol-5-yl]sulfonyl-1-methylpyrazole.
What is the SMILES notation for 4-(1,1,2,2,3,3-hexafluoropropyl)-3-[4-(1,1,2,2,3,3-hexafluoropropyl)-1-methylpyrazol-5-yl]sulfonyl-1-methylpyrazole?
The canonical SMILES for 4-(1,1,2,2,3,3-hexafluoropropyl)-3-[4-(1,1,2,2,3,3-hexafluoropropyl)-1-methylpyrazol-5-yl]sulfonyl-1-methylpyrazole is Cn1cc(C(F)(F)C(F)(F)C(F)F)c(S(=O)(=O)c2c(C(F)(F)C(F)(F)C(F)F)cnn2C)n1.
What is the InChIKey of 4-(1,1,2,2,3,3-hexafluoropropyl)-3-[4-(1,1,2,2,3,3-hexafluoropropyl)-1-methylpyrazol-5-yl]sulfonyl-1-methylpyrazole?
The InChIKey is AXNSBIKCKKPVPR-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H10F12N4O2S/c1-29-4-6(12(21,22)14(25,26)10(17)18)7(28-29)33(31,32)8-5(3-27-30(8)2)11(19,20)13(23,24)9(15)16/h3-4,9-10H,1-2H3.
What are the key properties of 4-(1,1,2,2,3,3-hexafluoropropyl)-3-[4-(1,1,2,2,3,3-hexafluoropropyl)-1-methylpyrazol-5-yl]sulfonyl-1-methylpyrazole?
4-(1,1,2,2,3,3-hexafluoropropyl)-3-[4-(1,1,2,2,3,3-hexafluoropropyl)-1-methylpyrazol-5-yl]sulfonyl-1-methylpyrazole has a molecular weight of 526.30 g/mol, XLogP of 3.97, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1,1,2,2,3,3-hexafluoropropyl)-3-[4-(1,1,2,2,3,3-hexafluoropropyl)-1-methylpyrazol-5-yl]sulfonyl-1-methylpyrazole is sourced from PubChem (CID 139600191), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).