2-tert-butyl-7-chloro-3-iodo-5-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine

C11H10ClF3IN3 — CID 2780657

IUPAC2-tert-butyl-7-chloro-3-iodo-5-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine
SMILESCC(C)(C)c1nn2c(Cl)cc(C(F)(F)F)nc2c1I
InChIInChI=1S/C11H10ClF3IN3/c1-10(2,3)8-7(16)9-17-5(11(13,14)15)4-6(12)19(9)18-8/h4H,1-3H3
InChIKeyWAHJZLLXPONJBB-UHFFFAOYSA-N
MW403.57 g/mol
LogP4.30
Rot. Bonds

About 2-tert-butyl-7-chloro-3-iodo-5-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine

2-tert-butyl-7-chloro-3-iodo-5-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine (PubChem CID 2780657) has the molecular formula C11H10ClF3IN3 and a molecular weight of 403.57 g/mol. Its IUPAC name is 2-tert-butyl-7-chloro-3-iodo-5-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine.

Molecular Properties

Compound Name2-tert-butyl-7-chloro-3-iodo-5-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine
PubChem CID2780657
Molecular FormulaC11H10ClF3IN3
Molecular Weight403.57 g/mol
Exact Mass402.96
IUPAC Name2-tert-butyl-7-chloro-3-iodo-5-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine
SMILESCC(C)(C)c1nn2c(Cl)cc(C(F)(F)F)nc2c1I
InChIInChI=1S/C11H10ClF3IN3/c1-10(2,3)8-7(16)9-17-5(11(13,14)15)4-6(12)19(9)18-8/h4H,1-3H3
InChIKeyWAHJZLLXPONJBB-UHFFFAOYSA-N
XLogP4.30
TPSA30.19 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.57
LogP ≤ 54.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-tert-butyl-7-chloro-3-iodo-5-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine?
The IUPAC name of 2-tert-butyl-7-chloro-3-iodo-5-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine (CID 2780657) is 2-tert-butyl-7-chloro-3-iodo-5-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine.
What is the SMILES notation for 2-tert-butyl-7-chloro-3-iodo-5-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine?
The canonical SMILES for 2-tert-butyl-7-chloro-3-iodo-5-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine is CC(C)(C)c1nn2c(Cl)cc(C(F)(F)F)nc2c1I.
What is the InChIKey of 2-tert-butyl-7-chloro-3-iodo-5-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine?
The InChIKey is WAHJZLLXPONJBB-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10ClF3IN3/c1-10(2,3)8-7(16)9-17-5(11(13,14)15)4-6(12)19(9)18-8/h4H,1-3H3.
What are the key properties of 2-tert-butyl-7-chloro-3-iodo-5-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine?
2-tert-butyl-7-chloro-3-iodo-5-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine has a molecular weight of 403.57 g/mol, XLogP of 4.30, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-tert-butyl-7-chloro-3-iodo-5-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine is sourced from PubChem (CID 2780657), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).