3-(3,5-dimethyl-1H-pyrazol-4-yl)-1-[2-methyl-3-(trifluoromethyl)pyrrolidin-1-yl]butan-1-one

C15H22F3N3O — CID 146090152

IUPAC3-(3,5-dimethyl-1H-pyrazol-4-yl)-1-[2-methyl-3-(trifluoromethyl)pyrrolidin-1-yl]butan-1-one
SMILESCc1n[nH]c(C)c1C(C)CC(=O)N1CCC(C(F)(F)F)C1C
InChIInChI=1S/C15H22F3N3O/c1-8(14-9(2)19-20-10(14)3)7-13(22)21-6-5-12(11(21)4)15(16,17)18/h8,11-12H,5-7H2,1-4H3,(H,19,20)
InChIKeyYBEMWGPNOZHHBA-UHFFFAOYSA-N
MW317.36 g/mol
LogP3.32
Rot. Bonds3

About 3-(3,5-dimethyl-1H-pyrazol-4-yl)-1-[2-methyl-3-(trifluoromethyl)pyrrolidin-1-yl]butan-1-one

3-(3,5-dimethyl-1H-pyrazol-4-yl)-1-[2-methyl-3-(trifluoromethyl)pyrrolidin-1-yl]butan-1-one (PubChem CID 146090152) has the molecular formula C15H22F3N3O and a molecular weight of 317.36 g/mol. Its IUPAC name is 3-(3,5-dimethyl-1H-pyrazol-4-yl)-1-[2-methyl-3-(trifluoromethyl)pyrrolidin-1-yl]butan-1-one.

Molecular Properties

Compound Name3-(3,5-dimethyl-1H-pyrazol-4-yl)-1-[2-methyl-3-(trifluoromethyl)pyrrolidin-1-yl]butan-1-one
PubChem CID146090152
Molecular FormulaC15H22F3N3O
Molecular Weight317.36 g/mol
Exact Mass317.17
IUPAC Name3-(3,5-dimethyl-1H-pyrazol-4-yl)-1-[2-methyl-3-(trifluoromethyl)pyrrolidin-1-yl]butan-1-one
SMILESCc1n[nH]c(C)c1C(C)CC(=O)N1CCC(C(F)(F)F)C1C
InChIInChI=1S/C15H22F3N3O/c1-8(14-9(2)19-20-10(14)3)7-13(22)21-6-5-12(11(21)4)15(16,17)18/h8,11-12H,5-7H2,1-4H3,(H,19,20)
InChIKeyYBEMWGPNOZHHBA-UHFFFAOYSA-N
XLogP3.32
TPSA48.99 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.36
LogP ≤ 53.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3-(3,5-dimethyl-1H-pyrazol-4-yl)-1-[2-methyl-3-(trifluoromethyl)pyrrolidin-1-yl]butan-1-one?
The IUPAC name of 3-(3,5-dimethyl-1H-pyrazol-4-yl)-1-[2-methyl-3-(trifluoromethyl)pyrrolidin-1-yl]butan-1-one (CID 146090152) is 3-(3,5-dimethyl-1H-pyrazol-4-yl)-1-[2-methyl-3-(trifluoromethyl)pyrrolidin-1-yl]butan-1-one.
What is the SMILES notation for 3-(3,5-dimethyl-1H-pyrazol-4-yl)-1-[2-methyl-3-(trifluoromethyl)pyrrolidin-1-yl]butan-1-one?
The canonical SMILES for 3-(3,5-dimethyl-1H-pyrazol-4-yl)-1-[2-methyl-3-(trifluoromethyl)pyrrolidin-1-yl]butan-1-one is Cc1n[nH]c(C)c1C(C)CC(=O)N1CCC(C(F)(F)F)C1C.
What is the InChIKey of 3-(3,5-dimethyl-1H-pyrazol-4-yl)-1-[2-methyl-3-(trifluoromethyl)pyrrolidin-1-yl]butan-1-one?
The InChIKey is YBEMWGPNOZHHBA-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22F3N3O/c1-8(14-9(2)19-20-10(14)3)7-13(22)21-6-5-12(11(21)4)15(16,17)18/h8,11-12H,5-7H2,1-4H3,(H,19,20).
What are the key properties of 3-(3,5-dimethyl-1H-pyrazol-4-yl)-1-[2-methyl-3-(trifluoromethyl)pyrrolidin-1-yl]butan-1-one?
3-(3,5-dimethyl-1H-pyrazol-4-yl)-1-[2-methyl-3-(trifluoromethyl)pyrrolidin-1-yl]butan-1-one has a molecular weight of 317.36 g/mol, XLogP of 3.32, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3,5-dimethyl-1H-pyrazol-4-yl)-1-[2-methyl-3-(trifluoromethyl)pyrrolidin-1-yl]butan-1-one is sourced from PubChem (CID 146090152), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).