1-[1-methyl-4-(1,1,2,2,2-pentafluoroethyl)-3-(trifluoromethyl)pyrrol-2-yl]pyrazole

C11H7F8N3 — CID 138531985

IUPAC1-[1-methyl-4-(1,1,2,2,2-pentafluoroethyl)-3-(trifluoromethyl)pyrrol-2-yl]pyrazole
SMILESCn1cc(C(F)(F)C(F)(F)F)c(C(F)(F)F)c1-n1cccn1
InChIInChI=1S/C11H7F8N3/c1-21-5-6(9(12,13)11(17,18)19)7(10(14,15)16)8(21)22-4-2-3-20-22/h2-5H,1H3
InChIKeyNUFJMTJZYWUBMC-UHFFFAOYSA-N
MW333.18 g/mol
LogP3.88
Rot. Bonds2

About 1-[1-methyl-4-(1,1,2,2,2-pentafluoroethyl)-3-(trifluoromethyl)pyrrol-2-yl]pyrazole

1-[1-methyl-4-(1,1,2,2,2-pentafluoroethyl)-3-(trifluoromethyl)pyrrol-2-yl]pyrazole (PubChem CID 138531985) has the molecular formula C11H7F8N3 and a molecular weight of 333.18 g/mol. Its IUPAC name is 1-[1-methyl-4-(1,1,2,2,2-pentafluoroethyl)-3-(trifluoromethyl)pyrrol-2-yl]pyrazole.

Molecular Properties

Compound Name1-[1-methyl-4-(1,1,2,2,2-pentafluoroethyl)-3-(trifluoromethyl)pyrrol-2-yl]pyrazole
PubChem CID138531985
Molecular FormulaC11H7F8N3
Molecular Weight333.18 g/mol
Exact Mass333.05
IUPAC Name1-[1-methyl-4-(1,1,2,2,2-pentafluoroethyl)-3-(trifluoromethyl)pyrrol-2-yl]pyrazole
SMILESCn1cc(C(F)(F)C(F)(F)F)c(C(F)(F)F)c1-n1cccn1
InChIInChI=1S/C11H7F8N3/c1-21-5-6(9(12,13)11(17,18)19)7(10(14,15)16)8(21)22-4-2-3-20-22/h2-5H,1H3
InChIKeyNUFJMTJZYWUBMC-UHFFFAOYSA-N
XLogP3.88
TPSA22.75 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.18
LogP ≤ 53.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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 1-[1-methyl-4-(1,1,2,2,2-pentafluoroethyl)-3-(trifluoromethyl)pyrrol-2-yl]pyrazole?
The IUPAC name of 1-[1-methyl-4-(1,1,2,2,2-pentafluoroethyl)-3-(trifluoromethyl)pyrrol-2-yl]pyrazole (CID 138531985) is 1-[1-methyl-4-(1,1,2,2,2-pentafluoroethyl)-3-(trifluoromethyl)pyrrol-2-yl]pyrazole.
What is the SMILES notation for 1-[1-methyl-4-(1,1,2,2,2-pentafluoroethyl)-3-(trifluoromethyl)pyrrol-2-yl]pyrazole?
The canonical SMILES for 1-[1-methyl-4-(1,1,2,2,2-pentafluoroethyl)-3-(trifluoromethyl)pyrrol-2-yl]pyrazole is Cn1cc(C(F)(F)C(F)(F)F)c(C(F)(F)F)c1-n1cccn1.
What is the InChIKey of 1-[1-methyl-4-(1,1,2,2,2-pentafluoroethyl)-3-(trifluoromethyl)pyrrol-2-yl]pyrazole?
The InChIKey is NUFJMTJZYWUBMC-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H7F8N3/c1-21-5-6(9(12,13)11(17,18)19)7(10(14,15)16)8(21)22-4-2-3-20-22/h2-5H,1H3.
What are the key properties of 1-[1-methyl-4-(1,1,2,2,2-pentafluoroethyl)-3-(trifluoromethyl)pyrrol-2-yl]pyrazole?
1-[1-methyl-4-(1,1,2,2,2-pentafluoroethyl)-3-(trifluoromethyl)pyrrol-2-yl]pyrazole has a molecular weight of 333.18 g/mol, XLogP of 3.88, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-methyl-4-(1,1,2,2,2-pentafluoroethyl)-3-(trifluoromethyl)pyrrol-2-yl]pyrazole is sourced from PubChem (CID 138531985), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).