3-bromo-6-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-2-methylpyrazolo[1,5-a]pyrimidine

C13H7BrClF3N4 — CID 1478921

IUPAC3-bromo-6-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-2-methylpyrazolo[1,5-a]pyrimidine
SMILESCc1nn2cc(-c3ncc(C(F)(F)F)cc3Cl)cnc2c1Br
InChIInChI=1S/C13H7BrClF3N4/c1-6-10(14)12-20-3-7(5-22(12)21-6)11-9(15)2-8(4-19-11)13(16,17)18/h2-5H,1H3
InChIKeyKEYMZPDWDIJUGF-UHFFFAOYSA-N
MW391.58 g/mol
LogP4.53
Rot. Bonds1

About 3-bromo-6-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-2-methylpyrazolo[1,5-a]pyrimidine

3-bromo-6-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-2-methylpyrazolo[1,5-a]pyrimidine (PubChem CID 1478921) has the molecular formula C13H7BrClF3N4 and a molecular weight of 391.58 g/mol. Its IUPAC name is 3-bromo-6-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-2-methylpyrazolo[1,5-a]pyrimidine.

Molecular Properties

Compound Name3-bromo-6-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-2-methylpyrazolo[1,5-a]pyrimidine
PubChem CID1478921
Molecular FormulaC13H7BrClF3N4
Molecular Weight391.58 g/mol
Exact Mass389.95
IUPAC Name3-bromo-6-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-2-methylpyrazolo[1,5-a]pyrimidine
SMILESCc1nn2cc(-c3ncc(C(F)(F)F)cc3Cl)cnc2c1Br
InChIInChI=1S/C13H7BrClF3N4/c1-6-10(14)12-20-3-7(5-22(12)21-6)11-9(15)2-8(4-19-11)13(16,17)18/h2-5H,1H3
InChIKeyKEYMZPDWDIJUGF-UHFFFAOYSA-N
XLogP4.53
TPSA43.08 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.58
LogP ≤ 54.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-bromo-6-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-2-methylpyrazolo[1,5-a]pyrimidine?
The IUPAC name of 3-bromo-6-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-2-methylpyrazolo[1,5-a]pyrimidine (CID 1478921) is 3-bromo-6-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-2-methylpyrazolo[1,5-a]pyrimidine.
What is the SMILES notation for 3-bromo-6-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-2-methylpyrazolo[1,5-a]pyrimidine?
The canonical SMILES for 3-bromo-6-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-2-methylpyrazolo[1,5-a]pyrimidine is Cc1nn2cc(-c3ncc(C(F)(F)F)cc3Cl)cnc2c1Br.
What is the InChIKey of 3-bromo-6-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-2-methylpyrazolo[1,5-a]pyrimidine?
The InChIKey is KEYMZPDWDIJUGF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H7BrClF3N4/c1-6-10(14)12-20-3-7(5-22(12)21-6)11-9(15)2-8(4-19-11)13(16,17)18/h2-5H,1H3.
What are the key properties of 3-bromo-6-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-2-methylpyrazolo[1,5-a]pyrimidine?
3-bromo-6-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-2-methylpyrazolo[1,5-a]pyrimidine has a molecular weight of 391.58 g/mol, XLogP of 4.53, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-6-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-2-methylpyrazolo[1,5-a]pyrimidine is sourced from PubChem (CID 1478921), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).