4-(difluoromethoxy)-1-methyl-5-[4-(4-methylthiophen-2-yl)pyrazol-1-yl]-3-(1,1,2,2,2-pentafluoroethyl)pyrazole

C15H11F7N4OS — CID 155065999

IUPAC4-(difluoromethoxy)-1-methyl-5-[4-(4-methylthiophen-2-yl)pyrazol-1-yl]-3-(1,1,2,2,2-pentafluoroethyl)pyrazole
SMILESCc1csc(-c2cnn(-c3c(OC(F)F)c(C(F)(F)C(F)(F)F)nn3C)c2)c1
InChIInChI=1S/C15H11F7N4OS/c1-7-3-9(28-6-7)8-4-23-26(5-8)12-10(27-13(16)17)11(24-25(12)2)14(18,19)15(20,21)22/h3-6,13H,1-2H3
InChIKeyUCKATKQGTBEPOQ-UHFFFAOYSA-N
MW428.33 g/mol
LogP4.90
Rot. Bonds5

About 4-(difluoromethoxy)-1-methyl-5-[4-(4-methylthiophen-2-yl)pyrazol-1-yl]-3-(1,1,2,2,2-pentafluoroethyl)pyrazole

4-(difluoromethoxy)-1-methyl-5-[4-(4-methylthiophen-2-yl)pyrazol-1-yl]-3-(1,1,2,2,2-pentafluoroethyl)pyrazole (PubChem CID 155065999) has the molecular formula C15H11F7N4OS and a molecular weight of 428.33 g/mol. Its IUPAC name is 4-(difluoromethoxy)-1-methyl-5-[4-(4-methylthiophen-2-yl)pyrazol-1-yl]-3-(1,1,2,2,2-pentafluoroethyl)pyrazole.

Molecular Properties

Compound Name4-(difluoromethoxy)-1-methyl-5-[4-(4-methylthiophen-2-yl)pyrazol-1-yl]-3-(1,1,2,2,2-pentafluoroethyl)pyrazole
PubChem CID155065999
Molecular FormulaC15H11F7N4OS
Molecular Weight428.33 g/mol
Exact Mass428.05
IUPAC Name4-(difluoromethoxy)-1-methyl-5-[4-(4-methylthiophen-2-yl)pyrazol-1-yl]-3-(1,1,2,2,2-pentafluoroethyl)pyrazole
SMILESCc1csc(-c2cnn(-c3c(OC(F)F)c(C(F)(F)C(F)(F)F)nn3C)c2)c1
InChIInChI=1S/C15H11F7N4OS/c1-7-3-9(28-6-7)8-4-23-26(5-8)12-10(27-13(16)17)11(24-25(12)2)14(18,19)15(20,21)22/h3-6,13H,1-2H3
InChIKeyUCKATKQGTBEPOQ-UHFFFAOYSA-N
XLogP4.90
TPSA44.87 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.33
LogP ≤ 54.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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 4-(difluoromethoxy)-1-methyl-5-[4-(4-methylthiophen-2-yl)pyrazol-1-yl]-3-(1,1,2,2,2-pentafluoroethyl)pyrazole?
The IUPAC name of 4-(difluoromethoxy)-1-methyl-5-[4-(4-methylthiophen-2-yl)pyrazol-1-yl]-3-(1,1,2,2,2-pentafluoroethyl)pyrazole (CID 155065999) is 4-(difluoromethoxy)-1-methyl-5-[4-(4-methylthiophen-2-yl)pyrazol-1-yl]-3-(1,1,2,2,2-pentafluoroethyl)pyrazole.
What is the SMILES notation for 4-(difluoromethoxy)-1-methyl-5-[4-(4-methylthiophen-2-yl)pyrazol-1-yl]-3-(1,1,2,2,2-pentafluoroethyl)pyrazole?
The canonical SMILES for 4-(difluoromethoxy)-1-methyl-5-[4-(4-methylthiophen-2-yl)pyrazol-1-yl]-3-(1,1,2,2,2-pentafluoroethyl)pyrazole is Cc1csc(-c2cnn(-c3c(OC(F)F)c(C(F)(F)C(F)(F)F)nn3C)c2)c1.
What is the InChIKey of 4-(difluoromethoxy)-1-methyl-5-[4-(4-methylthiophen-2-yl)pyrazol-1-yl]-3-(1,1,2,2,2-pentafluoroethyl)pyrazole?
The InChIKey is UCKATKQGTBEPOQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H11F7N4OS/c1-7-3-9(28-6-7)8-4-23-26(5-8)12-10(27-13(16)17)11(24-25(12)2)14(18,19)15(20,21)22/h3-6,13H,1-2H3.
What are the key properties of 4-(difluoromethoxy)-1-methyl-5-[4-(4-methylthiophen-2-yl)pyrazol-1-yl]-3-(1,1,2,2,2-pentafluoroethyl)pyrazole?
4-(difluoromethoxy)-1-methyl-5-[4-(4-methylthiophen-2-yl)pyrazol-1-yl]-3-(1,1,2,2,2-pentafluoroethyl)pyrazole has a molecular weight of 428.33 g/mol, XLogP of 4.90, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(difluoromethoxy)-1-methyl-5-[4-(4-methylthiophen-2-yl)pyrazol-1-yl]-3-(1,1,2,2,2-pentafluoroethyl)pyrazole is sourced from PubChem (CID 155065999), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).