4-tert-butyl-1-[2-[5-(difluoromethyl)-1H-pyrazol-4-yl]-2-methylpropyl]-5-(trifluoromethyl)pyrazole

C16H21F5N4 — CID 166765743

IUPAC4-tert-butyl-1-[2-[5-(difluoromethyl)-1H-pyrazol-4-yl]-2-methylpropyl]-5-(trifluoromethyl)pyrazole
SMILESCC(C)(C)c1cnn(CC(C)(C)c2cn[nH]c2C(F)F)c1C(F)(F)F
InChIInChI=1S/C16H21F5N4/c1-14(2,3)10-7-23-25(12(10)16(19,20)21)8-15(4,5)9-6-22-24-11(9)13(17)18/h6-7,13H,8H2,1-5H3,(H,22,24)
InChIKeyNBJMQJCWHGIXCL-UHFFFAOYSA-N
MW364.36 g/mol
LogP4.84
Rot. Bonds4

About 4-tert-butyl-1-[2-[5-(difluoromethyl)-1H-pyrazol-4-yl]-2-methylpropyl]-5-(trifluoromethyl)pyrazole

4-tert-butyl-1-[2-[5-(difluoromethyl)-1H-pyrazol-4-yl]-2-methylpropyl]-5-(trifluoromethyl)pyrazole (PubChem CID 166765743) has the molecular formula C16H21F5N4 and a molecular weight of 364.36 g/mol. Its IUPAC name is 4-tert-butyl-1-[2-[5-(difluoromethyl)-1H-pyrazol-4-yl]-2-methylpropyl]-5-(trifluoromethyl)pyrazole.

Molecular Properties

Compound Name4-tert-butyl-1-[2-[5-(difluoromethyl)-1H-pyrazol-4-yl]-2-methylpropyl]-5-(trifluoromethyl)pyrazole
PubChem CID166765743
Molecular FormulaC16H21F5N4
Molecular Weight364.36 g/mol
Exact Mass364.17
IUPAC Name4-tert-butyl-1-[2-[5-(difluoromethyl)-1H-pyrazol-4-yl]-2-methylpropyl]-5-(trifluoromethyl)pyrazole
SMILESCC(C)(C)c1cnn(CC(C)(C)c2cn[nH]c2C(F)F)c1C(F)(F)F
InChIInChI=1S/C16H21F5N4/c1-14(2,3)10-7-23-25(12(10)16(19,20)21)8-15(4,5)9-6-22-24-11(9)13(17)18/h6-7,13H,8H2,1-5H3,(H,22,24)
InChIKeyNBJMQJCWHGIXCL-UHFFFAOYSA-N
XLogP4.84
TPSA46.50 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.36
LogP ≤ 54.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

4-Tert-butyl-5-[(3,3-difluoropyrrolidin-1-yl)methyl]-1-methylpyrazole
CID 68056412
5-methyl-1-[[5-(2,2,2-trifluoroethyl)-1H-pyrazol-4-yl]methyl]-3-(trifluoromethyl)pyrazole
CID 91390671
5-ethyl-3-(1,1,2,2,2-pentafluoroethyl)-1-[[5-(2,2,2-trifluoroethyl)-1H-pyrazol-4-yl]methyl]pyrazole
CID 91392621
4-(2-pyrazol-1-ylethyl)-5-(2,2,2-trifluoroethyl)-1H-pyrazole
CID 91571073
1-[2-[3-methyl-1-[2-(1H-pyrazol-4-yl)propyl]pyrazol-4-yl]propyl]-4-propan-2-yl-3-(trifluoromethyl)pyrazole
CID 126548285
1-ethyl-4-[1-(4-fluoro-1H-pyrazol-5-yl)ethyl]-5-methylpyrazole
CID 166837088
1,5-Dimethyl-4-[2-methyl-1-[4-propan-2-yl-3-(trifluoromethyl)pyrazol-1-yl]propan-2-yl]-3-(trifluoromethyl)pyrazole
CID 167070213
5-(Difluoromethyl)-4-propan-2-yl-1-(2,2,2-trifluoroethyl)pyrazole;5-methyl-4-propan-2-yl-1-(2,2,2-trifluoroethyl)pyrazole
CID 169167107
4-tert-butyl-3-cyclopropyl-1-[2-methyl-2-[5-(trifluoromethyl)-1H-pyrazol-4-yl]propyl]pyrazole
CID 169617446
4-tert-butyl-2-(2-fluoroethyl)-3-methyl-1H-pyrazol-2-ium
CID 171439342
5-ethyl-1-[2-[5-(2,2,2-trifluoroethyl)-1H-pyrazol-4-yl]ethyl]-3-(trifluoromethyl)pyrazole
CID 173140141
5-(Difluoromethyl)-1-methyl-4-propan-2-ylpyrazole;ethane;4-propan-2-yl-1-(trifluoromethyl)pyrazole
CID 177327569

Frequently Asked Questions

What is the IUPAC name of 4-tert-butyl-1-[2-[5-(difluoromethyl)-1H-pyrazol-4-yl]-2-methylpropyl]-5-(trifluoromethyl)pyrazole?
The IUPAC name of 4-tert-butyl-1-[2-[5-(difluoromethyl)-1H-pyrazol-4-yl]-2-methylpropyl]-5-(trifluoromethyl)pyrazole (CID 166765743) is 4-tert-butyl-1-[2-[5-(difluoromethyl)-1H-pyrazol-4-yl]-2-methylpropyl]-5-(trifluoromethyl)pyrazole.
What is the SMILES notation for 4-tert-butyl-1-[2-[5-(difluoromethyl)-1H-pyrazol-4-yl]-2-methylpropyl]-5-(trifluoromethyl)pyrazole?
The canonical SMILES for 4-tert-butyl-1-[2-[5-(difluoromethyl)-1H-pyrazol-4-yl]-2-methylpropyl]-5-(trifluoromethyl)pyrazole is CC(C)(C)c1cnn(CC(C)(C)c2cn[nH]c2C(F)F)c1C(F)(F)F.
What is the InChIKey of 4-tert-butyl-1-[2-[5-(difluoromethyl)-1H-pyrazol-4-yl]-2-methylpropyl]-5-(trifluoromethyl)pyrazole?
The InChIKey is NBJMQJCWHGIXCL-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21F5N4/c1-14(2,3)10-7-23-25(12(10)16(19,20)21)8-15(4,5)9-6-22-24-11(9)13(17)18/h6-7,13H,8H2,1-5H3,(H,22,24).
What are the key properties of 4-tert-butyl-1-[2-[5-(difluoromethyl)-1H-pyrazol-4-yl]-2-methylpropyl]-5-(trifluoromethyl)pyrazole?
4-tert-butyl-1-[2-[5-(difluoromethyl)-1H-pyrazol-4-yl]-2-methylpropyl]-5-(trifluoromethyl)pyrazole has a molecular weight of 364.36 g/mol, XLogP of 4.84, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-tert-butyl-1-[2-[5-(difluoromethyl)-1H-pyrazol-4-yl]-2-methylpropyl]-5-(trifluoromethyl)pyrazole is sourced from PubChem (CID 166765743), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).