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

C18H22F3N5O — CID 164536788

IUPACN'-(3-tert-butyl-1,2-oxazol-5-yl)-2-[4-(trifluoromethyl)phenyl]pyrazolidine-1-carboximidamide
SMILESCC(C)(C)c1cc(/N=C(\N)N2CCCN2c2ccc(C(F)(F)F)cc2)on1
InChIInChI=1S/C18H22F3N5O/c1-17(2,3)14-11-15(27-24-14)23-16(22)26-10-4-9-25(26)13-7-5-12(6-8-13)18(19,20)21/h5-8,11H,4,9-10H2,1-3H3,(H2,22,23)
InChIKeyYAAKMLPZICUKAN-UHFFFAOYSA-N
MW381.40 g/mol
LogP4.06
Rot. Bonds2

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

N'-(3-tert-butyl-1,2-oxazol-5-yl)-2-[4-(trifluoromethyl)phenyl]pyrazolidine-1-carboximidamide (PubChem CID 164536788) has the molecular formula C18H22F3N5O and a molecular weight of 381.40 g/mol. Its IUPAC name is N'-(3-tert-butyl-1,2-oxazol-5-yl)-2-[4-(trifluoromethyl)phenyl]pyrazolidine-1-carboximidamide.

Molecular Properties

Compound NameN'-(3-tert-butyl-1,2-oxazol-5-yl)-2-[4-(trifluoromethyl)phenyl]pyrazolidine-1-carboximidamide
PubChem CID164536788
Molecular FormulaC18H22F3N5O
Molecular Weight381.40 g/mol
Exact Mass381.18
IUPAC NameN'-(3-tert-butyl-1,2-oxazol-5-yl)-2-[4-(trifluoromethyl)phenyl]pyrazolidine-1-carboximidamide
SMILESCC(C)(C)c1cc(/N=C(\N)N2CCCN2c2ccc(C(F)(F)F)cc2)on1
InChIInChI=1S/C18H22F3N5O/c1-17(2,3)14-11-15(27-24-14)23-16(22)26-10-4-9-25(26)13-7-5-12(6-8-13)18(19,20)21/h5-8,11H,4,9-10H2,1-3H3,(H2,22,23)
InChIKeyYAAKMLPZICUKAN-UHFFFAOYSA-N
XLogP4.06
TPSA70.89 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.40
LogP ≤ 54.06
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)-2-[4-(trifluoromethyl)phenyl]pyrazolidine-1-carboximidamide?
The IUPAC name of N'-(3-tert-butyl-1,2-oxazol-5-yl)-2-[4-(trifluoromethyl)phenyl]pyrazolidine-1-carboximidamide (CID 164536788) is N'-(3-tert-butyl-1,2-oxazol-5-yl)-2-[4-(trifluoromethyl)phenyl]pyrazolidine-1-carboximidamide.
What is the SMILES notation for N'-(3-tert-butyl-1,2-oxazol-5-yl)-2-[4-(trifluoromethyl)phenyl]pyrazolidine-1-carboximidamide?
The canonical SMILES for N'-(3-tert-butyl-1,2-oxazol-5-yl)-2-[4-(trifluoromethyl)phenyl]pyrazolidine-1-carboximidamide is CC(C)(C)c1cc(/N=C(\N)N2CCCN2c2ccc(C(F)(F)F)cc2)on1.
What is the InChIKey of N'-(3-tert-butyl-1,2-oxazol-5-yl)-2-[4-(trifluoromethyl)phenyl]pyrazolidine-1-carboximidamide?
The InChIKey is YAAKMLPZICUKAN-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22F3N5O/c1-17(2,3)14-11-15(27-24-14)23-16(22)26-10-4-9-25(26)13-7-5-12(6-8-13)18(19,20)21/h5-8,11H,4,9-10H2,1-3H3,(H2,22,23).
What are the key properties of N'-(3-tert-butyl-1,2-oxazol-5-yl)-2-[4-(trifluoromethyl)phenyl]pyrazolidine-1-carboximidamide?
N'-(3-tert-butyl-1,2-oxazol-5-yl)-2-[4-(trifluoromethyl)phenyl]pyrazolidine-1-carboximidamide has a molecular weight of 381.40 g/mol, XLogP of 4.06, 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)-2-[4-(trifluoromethyl)phenyl]pyrazolidine-1-carboximidamide is sourced from PubChem (CID 164536788), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).