N'-(3-tert-butyl-1,2-oxazol-5-yl)-3-oxo-2-[4-(trifluoromethyl)phenyl]pyrazolidine-1-carboximidamide

C18H20F3N5O2 — CID 164536757

IUPACN'-(3-tert-butyl-1,2-oxazol-5-yl)-3-oxo-2-[4-(trifluoromethyl)phenyl]pyrazolidine-1-carboximidamide
SMILESCC(C)(C)c1cc(/N=C(\N)N2CCC(=O)N2c2ccc(C(F)(F)F)cc2)on1
InChIInChI=1S/C18H20F3N5O2/c1-17(2,3)13-10-14(28-24-13)23-16(22)25-9-8-15(27)26(25)12-6-4-11(5-7-12)18(19,20)21/h4-7,10H,8-9H2,1-3H3,(H2,22,23)
InChIKeyZXMBVLNYWVKKSM-UHFFFAOYSA-N
MW395.39 g/mol
LogP3.59
Rot. Bonds2

About N'-(3-tert-butyl-1,2-oxazol-5-yl)-3-oxo-2-[4-(trifluoromethyl)phenyl]pyrazolidine-1-carboximidamide

N'-(3-tert-butyl-1,2-oxazol-5-yl)-3-oxo-2-[4-(trifluoromethyl)phenyl]pyrazolidine-1-carboximidamide (PubChem CID 164536757) has the molecular formula C18H20F3N5O2 and a molecular weight of 395.39 g/mol. Its IUPAC name is N'-(3-tert-butyl-1,2-oxazol-5-yl)-3-oxo-2-[4-(trifluoromethyl)phenyl]pyrazolidine-1-carboximidamide.

Molecular Properties

Compound NameN'-(3-tert-butyl-1,2-oxazol-5-yl)-3-oxo-2-[4-(trifluoromethyl)phenyl]pyrazolidine-1-carboximidamide
PubChem CID164536757
Molecular FormulaC18H20F3N5O2
Molecular Weight395.39 g/mol
Exact Mass395.16
IUPAC NameN'-(3-tert-butyl-1,2-oxazol-5-yl)-3-oxo-2-[4-(trifluoromethyl)phenyl]pyrazolidine-1-carboximidamide
SMILESCC(C)(C)c1cc(/N=C(\N)N2CCC(=O)N2c2ccc(C(F)(F)F)cc2)on1
InChIInChI=1S/C18H20F3N5O2/c1-17(2,3)13-10-14(28-24-13)23-16(22)25-9-8-15(27)26(25)12-6-4-11(5-7-12)18(19,20)21/h4-7,10H,8-9H2,1-3H3,(H2,22,23)
InChIKeyZXMBVLNYWVKKSM-UHFFFAOYSA-N
XLogP3.59
TPSA87.96 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.39
LogP ≤ 53.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N'-(3-tert-butyl-1,2-oxazol-5-yl)-3-oxo-2-[4-(trifluoromethyl)phenyl]pyrazolidine-1-carboximidamide?
The IUPAC name of N'-(3-tert-butyl-1,2-oxazol-5-yl)-3-oxo-2-[4-(trifluoromethyl)phenyl]pyrazolidine-1-carboximidamide (CID 164536757) is N'-(3-tert-butyl-1,2-oxazol-5-yl)-3-oxo-2-[4-(trifluoromethyl)phenyl]pyrazolidine-1-carboximidamide.
What is the SMILES notation for N'-(3-tert-butyl-1,2-oxazol-5-yl)-3-oxo-2-[4-(trifluoromethyl)phenyl]pyrazolidine-1-carboximidamide?
The canonical SMILES for N'-(3-tert-butyl-1,2-oxazol-5-yl)-3-oxo-2-[4-(trifluoromethyl)phenyl]pyrazolidine-1-carboximidamide is CC(C)(C)c1cc(/N=C(\N)N2CCC(=O)N2c2ccc(C(F)(F)F)cc2)on1.
What is the InChIKey of N'-(3-tert-butyl-1,2-oxazol-5-yl)-3-oxo-2-[4-(trifluoromethyl)phenyl]pyrazolidine-1-carboximidamide?
The InChIKey is ZXMBVLNYWVKKSM-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20F3N5O2/c1-17(2,3)13-10-14(28-24-13)23-16(22)25-9-8-15(27)26(25)12-6-4-11(5-7-12)18(19,20)21/h4-7,10H,8-9H2,1-3H3,(H2,22,23).
What are the key properties of N'-(3-tert-butyl-1,2-oxazol-5-yl)-3-oxo-2-[4-(trifluoromethyl)phenyl]pyrazolidine-1-carboximidamide?
N'-(3-tert-butyl-1,2-oxazol-5-yl)-3-oxo-2-[4-(trifluoromethyl)phenyl]pyrazolidine-1-carboximidamide has a molecular weight of 395.39 g/mol, XLogP of 3.59, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N'-(3-tert-butyl-1,2-oxazol-5-yl)-3-oxo-2-[4-(trifluoromethyl)phenyl]pyrazolidine-1-carboximidamide is sourced from PubChem (CID 164536757), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).