1,5-dimethyl-4-[2-methyl-1-[4-propan-2-yl-3-(trifluoromethyl)pyrazol-1-yl]propan-2-yl]-3-(trifluoromethyl)pyrazole

C17H22F6N4 — CID 167070213

IUPAC1,5-dimethyl-4-[2-methyl-1-[4-propan-2-yl-3-(trifluoromethyl)pyrazol-1-yl]propan-2-yl]-3-(trifluoromethyl)pyrazole
SMILESCc1c(C(C)(C)Cn2cc(C(C)C)c(C(F)(F)F)n2)c(C(F)(F)F)nn1C
InChIInChI=1S/C17H22F6N4/c1-9(2)11-7-27(25-13(11)16(18,19)20)8-15(4,5)12-10(3)26(6)24-14(12)17(21,22)23/h7,9H,8H2,1-6H3
InChIKeyGNJRCVSNUPUEHA-UHFFFAOYSA-N
MW396.38 g/mol
LogP5.06
Rot. Bonds4

About 1,5-dimethyl-4-[2-methyl-1-[4-propan-2-yl-3-(trifluoromethyl)pyrazol-1-yl]propan-2-yl]-3-(trifluoromethyl)pyrazole

1,5-dimethyl-4-[2-methyl-1-[4-propan-2-yl-3-(trifluoromethyl)pyrazol-1-yl]propan-2-yl]-3-(trifluoromethyl)pyrazole (PubChem CID 167070213) has the molecular formula C17H22F6N4 and a molecular weight of 396.38 g/mol. Its IUPAC name is 1,5-dimethyl-4-[2-methyl-1-[4-propan-2-yl-3-(trifluoromethyl)pyrazol-1-yl]propan-2-yl]-3-(trifluoromethyl)pyrazole.

Molecular Properties

Compound Name1,5-dimethyl-4-[2-methyl-1-[4-propan-2-yl-3-(trifluoromethyl)pyrazol-1-yl]propan-2-yl]-3-(trifluoromethyl)pyrazole
PubChem CID167070213
Molecular FormulaC17H22F6N4
Molecular Weight396.38 g/mol
Exact Mass396.17
IUPAC Name1,5-dimethyl-4-[2-methyl-1-[4-propan-2-yl-3-(trifluoromethyl)pyrazol-1-yl]propan-2-yl]-3-(trifluoromethyl)pyrazole
SMILESCc1c(C(C)(C)Cn2cc(C(C)C)c(C(F)(F)F)n2)c(C(F)(F)F)nn1C
InChIInChI=1S/C17H22F6N4/c1-9(2)11-7-27(25-13(11)16(18,19)20)8-15(4,5)12-10(3)26(6)24-14(12)17(21,22)23/h7,9H,8H2,1-6H3
InChIKeyGNJRCVSNUPUEHA-UHFFFAOYSA-N
XLogP5.06
TPSA35.64 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500396.38
LogP ≤ 55.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1,5-dimethyl-4-[2-methyl-1-[4-propan-2-yl-3-(trifluoromethyl)pyrazol-1-yl]propan-2-yl]-3-(trifluoromethyl)pyrazole?
The IUPAC name of 1,5-dimethyl-4-[2-methyl-1-[4-propan-2-yl-3-(trifluoromethyl)pyrazol-1-yl]propan-2-yl]-3-(trifluoromethyl)pyrazole (CID 167070213) is 1,5-dimethyl-4-[2-methyl-1-[4-propan-2-yl-3-(trifluoromethyl)pyrazol-1-yl]propan-2-yl]-3-(trifluoromethyl)pyrazole.
What is the SMILES notation for 1,5-dimethyl-4-[2-methyl-1-[4-propan-2-yl-3-(trifluoromethyl)pyrazol-1-yl]propan-2-yl]-3-(trifluoromethyl)pyrazole?
The canonical SMILES for 1,5-dimethyl-4-[2-methyl-1-[4-propan-2-yl-3-(trifluoromethyl)pyrazol-1-yl]propan-2-yl]-3-(trifluoromethyl)pyrazole is Cc1c(C(C)(C)Cn2cc(C(C)C)c(C(F)(F)F)n2)c(C(F)(F)F)nn1C.
What is the InChIKey of 1,5-dimethyl-4-[2-methyl-1-[4-propan-2-yl-3-(trifluoromethyl)pyrazol-1-yl]propan-2-yl]-3-(trifluoromethyl)pyrazole?
The InChIKey is GNJRCVSNUPUEHA-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22F6N4/c1-9(2)11-7-27(25-13(11)16(18,19)20)8-15(4,5)12-10(3)26(6)24-14(12)17(21,22)23/h7,9H,8H2,1-6H3.
What are the key properties of 1,5-dimethyl-4-[2-methyl-1-[4-propan-2-yl-3-(trifluoromethyl)pyrazol-1-yl]propan-2-yl]-3-(trifluoromethyl)pyrazole?
1,5-dimethyl-4-[2-methyl-1-[4-propan-2-yl-3-(trifluoromethyl)pyrazol-1-yl]propan-2-yl]-3-(trifluoromethyl)pyrazole has a molecular weight of 396.38 g/mol, XLogP of 5.06, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1,5-dimethyl-4-[2-methyl-1-[4-propan-2-yl-3-(trifluoromethyl)pyrazol-1-yl]propan-2-yl]-3-(trifluoromethyl)pyrazole is sourced from PubChem (CID 167070213), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).