2-[3,5-dimethyl-1-(2-methylpropyl)pyrazol-4-yl]-1-[2,2-dimethyl-3-(trifluoromethyl)pyrrolidin-1-yl]ethanone

C18H28F3N3O — CID 91651487

IUPAC2-[3,5-dimethyl-1-(2-methylpropyl)pyrazol-4-yl]-1-[2,2-dimethyl-3-(trifluoromethyl)pyrrolidin-1-yl]ethanone
SMILESCc1nn(CC(C)C)c(C)c1CC(=O)N1CCC(C(F)(F)F)C1(C)C
InChIInChI=1S/C18H28F3N3O/c1-11(2)10-24-13(4)14(12(3)22-24)9-16(25)23-8-7-15(17(23,5)6)18(19,20)21/h11,15H,7-10H2,1-6H3
InChIKeyCJYCHPKBHOGCIK-UHFFFAOYSA-N
MW359.44 g/mol
LogP3.89
Rot. Bonds4

About 2-[3,5-dimethyl-1-(2-methylpropyl)pyrazol-4-yl]-1-[2,2-dimethyl-3-(trifluoromethyl)pyrrolidin-1-yl]ethanone

2-[3,5-dimethyl-1-(2-methylpropyl)pyrazol-4-yl]-1-[2,2-dimethyl-3-(trifluoromethyl)pyrrolidin-1-yl]ethanone (PubChem CID 91651487) has the molecular formula C18H28F3N3O and a molecular weight of 359.44 g/mol. Its IUPAC name is 2-[3,5-dimethyl-1-(2-methylpropyl)pyrazol-4-yl]-1-[2,2-dimethyl-3-(trifluoromethyl)pyrrolidin-1-yl]ethanone.

Molecular Properties

Compound Name2-[3,5-dimethyl-1-(2-methylpropyl)pyrazol-4-yl]-1-[2,2-dimethyl-3-(trifluoromethyl)pyrrolidin-1-yl]ethanone
PubChem CID91651487
Molecular FormulaC18H28F3N3O
Molecular Weight359.44 g/mol
Exact Mass359.22
IUPAC Name2-[3,5-dimethyl-1-(2-methylpropyl)pyrazol-4-yl]-1-[2,2-dimethyl-3-(trifluoromethyl)pyrrolidin-1-yl]ethanone
SMILESCc1nn(CC(C)C)c(C)c1CC(=O)N1CCC(C(F)(F)F)C1(C)C
InChIInChI=1S/C18H28F3N3O/c1-11(2)10-24-13(4)14(12(3)22-24)9-16(25)23-8-7-15(17(23,5)6)18(19,20)21/h11,15H,7-10H2,1-6H3
InChIKeyCJYCHPKBHOGCIK-UHFFFAOYSA-N
XLogP3.89
TPSA38.13 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.44
LogP ≤ 53.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-[3,5-dimethyl-1-(2-methylpropyl)pyrazol-4-yl]-1-[2,2-dimethyl-3-(trifluoromethyl)pyrrolidin-1-yl]ethanone?
The IUPAC name of 2-[3,5-dimethyl-1-(2-methylpropyl)pyrazol-4-yl]-1-[2,2-dimethyl-3-(trifluoromethyl)pyrrolidin-1-yl]ethanone (CID 91651487) is 2-[3,5-dimethyl-1-(2-methylpropyl)pyrazol-4-yl]-1-[2,2-dimethyl-3-(trifluoromethyl)pyrrolidin-1-yl]ethanone.
What is the SMILES notation for 2-[3,5-dimethyl-1-(2-methylpropyl)pyrazol-4-yl]-1-[2,2-dimethyl-3-(trifluoromethyl)pyrrolidin-1-yl]ethanone?
The canonical SMILES for 2-[3,5-dimethyl-1-(2-methylpropyl)pyrazol-4-yl]-1-[2,2-dimethyl-3-(trifluoromethyl)pyrrolidin-1-yl]ethanone is Cc1nn(CC(C)C)c(C)c1CC(=O)N1CCC(C(F)(F)F)C1(C)C.
What is the InChIKey of 2-[3,5-dimethyl-1-(2-methylpropyl)pyrazol-4-yl]-1-[2,2-dimethyl-3-(trifluoromethyl)pyrrolidin-1-yl]ethanone?
The InChIKey is CJYCHPKBHOGCIK-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H28F3N3O/c1-11(2)10-24-13(4)14(12(3)22-24)9-16(25)23-8-7-15(17(23,5)6)18(19,20)21/h11,15H,7-10H2,1-6H3.
What are the key properties of 2-[3,5-dimethyl-1-(2-methylpropyl)pyrazol-4-yl]-1-[2,2-dimethyl-3-(trifluoromethyl)pyrrolidin-1-yl]ethanone?
2-[3,5-dimethyl-1-(2-methylpropyl)pyrazol-4-yl]-1-[2,2-dimethyl-3-(trifluoromethyl)pyrrolidin-1-yl]ethanone has a molecular weight of 359.44 g/mol, XLogP of 3.89, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3,5-dimethyl-1-(2-methylpropyl)pyrazol-4-yl]-1-[2,2-dimethyl-3-(trifluoromethyl)pyrrolidin-1-yl]ethanone is sourced from PubChem (CID 91651487), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).