5-bromo-2-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]pyrimidine

C9H6BrF3N4 — CID 171530501

IUPAC5-bromo-2-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]pyrimidine
SMILESCc1cc(C(F)(F)F)nn1-c1ncc(Br)cn1
InChIInChI=1S/C9H6BrF3N4/c1-5-2-7(9(11,12)13)16-17(5)8-14-3-6(10)4-15-8/h2-4H,1H3
InChIKeyNBKFOSCZGHIYPV-UHFFFAOYSA-N
MW307.07 g/mol
LogP2.75
Rot. Bonds1

About 5-bromo-2-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]pyrimidine

5-bromo-2-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]pyrimidine (PubChem CID 171530501) has the molecular formula C9H6BrF3N4 and a molecular weight of 307.07 g/mol. Its IUPAC name is 5-bromo-2-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]pyrimidine.

Molecular Properties

Compound Name5-bromo-2-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]pyrimidine
PubChem CID171530501
Molecular FormulaC9H6BrF3N4
Molecular Weight307.07 g/mol
Exact Mass305.97
IUPAC Name5-bromo-2-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]pyrimidine
SMILESCc1cc(C(F)(F)F)nn1-c1ncc(Br)cn1
InChIInChI=1S/C9H6BrF3N4/c1-5-2-7(9(11,12)13)16-17(5)8-14-3-6(10)4-15-8/h2-4H,1H3
InChIKeyNBKFOSCZGHIYPV-UHFFFAOYSA-N
XLogP2.75
TPSA43.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.07
LogP ≤ 52.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5-bromo-2-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]pyrimidine?
The IUPAC name of 5-bromo-2-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]pyrimidine (CID 171530501) is 5-bromo-2-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]pyrimidine.
What is the SMILES notation for 5-bromo-2-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]pyrimidine?
The canonical SMILES for 5-bromo-2-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]pyrimidine is Cc1cc(C(F)(F)F)nn1-c1ncc(Br)cn1.
What is the InChIKey of 5-bromo-2-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]pyrimidine?
The InChIKey is NBKFOSCZGHIYPV-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H6BrF3N4/c1-5-2-7(9(11,12)13)16-17(5)8-14-3-6(10)4-15-8/h2-4H,1H3.
What are the key properties of 5-bromo-2-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]pyrimidine?
5-bromo-2-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]pyrimidine has a molecular weight of 307.07 g/mol, XLogP of 2.75, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-2-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]pyrimidine is sourced from PubChem (CID 171530501), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).