7-chloro-3-fluoro-5-(2-methylbut-3-en-2-yl)pyrazolo[1,5-a]pyrimidine

C11H11ClFN3 — CID 170418313

IUPAC7-chloro-3-fluoro-5-(2-methylbut-3-en-2-yl)pyrazolo[1,5-a]pyrimidine
SMILESC=CC(C)(C)c1cc(Cl)n2ncc(F)c2n1
InChIInChI=1S/C11H11ClFN3/c1-4-11(2,3)8-5-9(12)16-10(15-8)7(13)6-14-16/h4-6H,1H2,2-3H3
InChIKeyKKZWBUOVODILCO-UHFFFAOYSA-N
MW239.68 g/mol
LogP2.99
Rot. Bonds2

About 7-chloro-3-fluoro-5-(2-methylbut-3-en-2-yl)pyrazolo[1,5-a]pyrimidine

7-chloro-3-fluoro-5-(2-methylbut-3-en-2-yl)pyrazolo[1,5-a]pyrimidine (PubChem CID 170418313) has the molecular formula C11H11ClFN3 and a molecular weight of 239.68 g/mol. Its IUPAC name is 7-chloro-3-fluoro-5-(2-methylbut-3-en-2-yl)pyrazolo[1,5-a]pyrimidine.

Molecular Properties

Compound Name7-chloro-3-fluoro-5-(2-methylbut-3-en-2-yl)pyrazolo[1,5-a]pyrimidine
PubChem CID170418313
Molecular FormulaC11H11ClFN3
Molecular Weight239.68 g/mol
Exact Mass239.06
IUPAC Name7-chloro-3-fluoro-5-(2-methylbut-3-en-2-yl)pyrazolo[1,5-a]pyrimidine
SMILESC=CC(C)(C)c1cc(Cl)n2ncc(F)c2n1
InChIInChI=1S/C11H11ClFN3/c1-4-11(2,3)8-5-9(12)16-10(15-8)7(13)6-14-16/h4-6H,1H2,2-3H3
InChIKeyKKZWBUOVODILCO-UHFFFAOYSA-N
XLogP2.99
TPSA30.19 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.68
LogP ≤ 52.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 7-chloro-3-fluoro-5-(2-methylbut-3-en-2-yl)pyrazolo[1,5-a]pyrimidine?
The IUPAC name of 7-chloro-3-fluoro-5-(2-methylbut-3-en-2-yl)pyrazolo[1,5-a]pyrimidine (CID 170418313) is 7-chloro-3-fluoro-5-(2-methylbut-3-en-2-yl)pyrazolo[1,5-a]pyrimidine.
What is the SMILES notation for 7-chloro-3-fluoro-5-(2-methylbut-3-en-2-yl)pyrazolo[1,5-a]pyrimidine?
The canonical SMILES for 7-chloro-3-fluoro-5-(2-methylbut-3-en-2-yl)pyrazolo[1,5-a]pyrimidine is C=CC(C)(C)c1cc(Cl)n2ncc(F)c2n1.
What is the InChIKey of 7-chloro-3-fluoro-5-(2-methylbut-3-en-2-yl)pyrazolo[1,5-a]pyrimidine?
The InChIKey is KKZWBUOVODILCO-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11ClFN3/c1-4-11(2,3)8-5-9(12)16-10(15-8)7(13)6-14-16/h4-6H,1H2,2-3H3.
What are the key properties of 7-chloro-3-fluoro-5-(2-methylbut-3-en-2-yl)pyrazolo[1,5-a]pyrimidine?
7-chloro-3-fluoro-5-(2-methylbut-3-en-2-yl)pyrazolo[1,5-a]pyrimidine has a molecular weight of 239.68 g/mol, XLogP of 2.99, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 7-chloro-3-fluoro-5-(2-methylbut-3-en-2-yl)pyrazolo[1,5-a]pyrimidine is sourced from PubChem (CID 170418313), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).