1-[2-(3,5-dimethyl-1,2-oxazole-4-carbonyl)pyrazolidin-1-yl]-4,4,4-trifluorobutan-1-one

C13H16F3N3O3 — CID 3577630

IUPAC1-[2-(3,5-dimethyl-1,2-oxazole-4-carbonyl)pyrazolidin-1-yl]-4,4,4-trifluorobutan-1-one
SMILESCc1noc(C)c1C(=O)N1CCCN1C(=O)CCC(F)(F)F
InChIInChI=1S/C13H16F3N3O3/c1-8-11(9(2)22-17-8)12(21)19-7-3-6-18(19)10(20)4-5-13(14,15)16/h3-7H2,1-2H3
InChIKeyJSZYXTZDMBACLY-UHFFFAOYSA-N
MW319.28 g/mol
LogP2.22
Rot. Bonds3

About 1-[2-(3,5-dimethyl-1,2-oxazole-4-carbonyl)pyrazolidin-1-yl]-4,4,4-trifluorobutan-1-one

1-[2-(3,5-dimethyl-1,2-oxazole-4-carbonyl)pyrazolidin-1-yl]-4,4,4-trifluorobutan-1-one (PubChem CID 3577630) has the molecular formula C13H16F3N3O3 and a molecular weight of 319.28 g/mol. Its IUPAC name is 1-[2-(3,5-dimethyl-1,2-oxazole-4-carbonyl)pyrazolidin-1-yl]-4,4,4-trifluorobutan-1-one.

Molecular Properties

Compound Name1-[2-(3,5-dimethyl-1,2-oxazole-4-carbonyl)pyrazolidin-1-yl]-4,4,4-trifluorobutan-1-one
PubChem CID3577630
Molecular FormulaC13H16F3N3O3
Molecular Weight319.28 g/mol
Exact Mass319.11
IUPAC Name1-[2-(3,5-dimethyl-1,2-oxazole-4-carbonyl)pyrazolidin-1-yl]-4,4,4-trifluorobutan-1-one
SMILESCc1noc(C)c1C(=O)N1CCCN1C(=O)CCC(F)(F)F
InChIInChI=1S/C13H16F3N3O3/c1-8-11(9(2)22-17-8)12(21)19-7-3-6-18(19)10(20)4-5-13(14,15)16/h3-7H2,1-2H3
InChIKeyJSZYXTZDMBACLY-UHFFFAOYSA-N
XLogP2.22
TPSA66.65 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.28
LogP ≤ 52.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

(3-Ethyl-5-methylisoxazol-4-yl)(pyrrolidin-1-yl)methanone
CID 1245980
3,5-dimethyl-N-[3-(2-oxo-1-pyrrolidinyl)propyl]-4-isoxazolecarboxamide
CID 2225560
(3,5-Dimethyl-4-isoxazolyl)(1-pyrrolidinyl)methanone
CID 2798231
(3,5-dimethyl-1,2-oxazol-4-yl)-[(5S)-2-(2-methylpropyl)-2,7-diazaspiro[4.5]decan-7-yl]methanone
CID 3233198
N-[2-(dimethylamino)propyl]-3,5-dimethyl-1,2-oxazole-4-carboxamide
CID 53518714
(3,5-Dimethyl-1,2-oxazol-4-yl)-(4-ethylpiperazin-1-yl)methanone
CID 110695166
5-(3,5-Dimethyl-1,2-oxazole-4-carbonyl)-1,5-diazacycloundecan-2-one
CID 110201395
(3,5-Dimethyl-1,2-oxazol-4-yl)-(3-propan-2-yl-3,8-diazabicyclo[3.2.1]octan-8-yl)methanone
CID 134790088
(3,5-Dimethyl-1,2-oxazol-4-yl)(4-methyl-1,4-diazepan-1-yl)methanone
CID 6466462
3,5-dimethyl-N-[2-(trifluoromethyl)cyclohexyl]-1,2-oxazole-4-carboxamide
CID 47020667
3-ethyl-5-methyl-N,N-dipropyl-1,2-oxazole-4-carboxamide
CID 53513060
N-[(1,3-dimethylpyrrolidin-3-yl)methyl]-3-ethyl-N,5-dimethylisoxazole-4-carboxamide
CID 56759660

Frequently Asked Questions

What is the IUPAC name of 1-[2-(3,5-dimethyl-1,2-oxazole-4-carbonyl)pyrazolidin-1-yl]-4,4,4-trifluorobutan-1-one?
The IUPAC name of 1-[2-(3,5-dimethyl-1,2-oxazole-4-carbonyl)pyrazolidin-1-yl]-4,4,4-trifluorobutan-1-one (CID 3577630) is 1-[2-(3,5-dimethyl-1,2-oxazole-4-carbonyl)pyrazolidin-1-yl]-4,4,4-trifluorobutan-1-one.
What is the SMILES notation for 1-[2-(3,5-dimethyl-1,2-oxazole-4-carbonyl)pyrazolidin-1-yl]-4,4,4-trifluorobutan-1-one?
The canonical SMILES for 1-[2-(3,5-dimethyl-1,2-oxazole-4-carbonyl)pyrazolidin-1-yl]-4,4,4-trifluorobutan-1-one is Cc1noc(C)c1C(=O)N1CCCN1C(=O)CCC(F)(F)F.
What is the InChIKey of 1-[2-(3,5-dimethyl-1,2-oxazole-4-carbonyl)pyrazolidin-1-yl]-4,4,4-trifluorobutan-1-one?
The InChIKey is JSZYXTZDMBACLY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16F3N3O3/c1-8-11(9(2)22-17-8)12(21)19-7-3-6-18(19)10(20)4-5-13(14,15)16/h3-7H2,1-2H3.
What are the key properties of 1-[2-(3,5-dimethyl-1,2-oxazole-4-carbonyl)pyrazolidin-1-yl]-4,4,4-trifluorobutan-1-one?
1-[2-(3,5-dimethyl-1,2-oxazole-4-carbonyl)pyrazolidin-1-yl]-4,4,4-trifluorobutan-1-one has a molecular weight of 319.28 g/mol, XLogP of 2.22, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(3,5-dimethyl-1,2-oxazole-4-carbonyl)pyrazolidin-1-yl]-4,4,4-trifluorobutan-1-one is sourced from PubChem (CID 3577630), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).