5-bromo-N-[3-methyl-1-(2,2,2-trifluoroethyl)pyrazol-4-yl]pyrimidin-2-amine

C10H9BrF3N5 — CID 150032313

IUPAC5-bromo-N-[3-methyl-1-(2,2,2-trifluoroethyl)pyrazol-4-yl]pyrimidin-2-amine
SMILESCc1nn(CC(F)(F)F)cc1Nc1ncc(Br)cn1
InChIInChI=1S/C10H9BrF3N5/c1-6-8(4-19(18-6)5-10(12,13)14)17-9-15-2-7(11)3-16-9/h2-4H,5H2,1H3,(H,15,16,17)
InChIKeyDHNHLLOPYIIAQN-UHFFFAOYSA-N
MW336.12 g/mol
LogP3.05
Rot. Bonds3

About 5-bromo-N-[3-methyl-1-(2,2,2-trifluoroethyl)pyrazol-4-yl]pyrimidin-2-amine

5-bromo-N-[3-methyl-1-(2,2,2-trifluoroethyl)pyrazol-4-yl]pyrimidin-2-amine (PubChem CID 150032313) has the molecular formula C10H9BrF3N5 and a molecular weight of 336.12 g/mol. Its IUPAC name is 5-bromo-N-[3-methyl-1-(2,2,2-trifluoroethyl)pyrazol-4-yl]pyrimidin-2-amine.

Molecular Properties

Compound Name5-bromo-N-[3-methyl-1-(2,2,2-trifluoroethyl)pyrazol-4-yl]pyrimidin-2-amine
PubChem CID150032313
Molecular FormulaC10H9BrF3N5
Molecular Weight336.12 g/mol
Exact Mass335.00
IUPAC Name5-bromo-N-[3-methyl-1-(2,2,2-trifluoroethyl)pyrazol-4-yl]pyrimidin-2-amine
SMILESCc1nn(CC(F)(F)F)cc1Nc1ncc(Br)cn1
InChIInChI=1S/C10H9BrF3N5/c1-6-8(4-19(18-6)5-10(12,13)14)17-9-15-2-7(11)3-16-9/h2-4H,5H2,1H3,(H,15,16,17)
InChIKeyDHNHLLOPYIIAQN-UHFFFAOYSA-N
XLogP3.05
TPSA55.63 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.12
LogP ≤ 53.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5-bromo-N-[3-methyl-1-(2,2,2-trifluoroethyl)pyrazol-4-yl]pyrimidin-2-amine?
The IUPAC name of 5-bromo-N-[3-methyl-1-(2,2,2-trifluoroethyl)pyrazol-4-yl]pyrimidin-2-amine (CID 150032313) is 5-bromo-N-[3-methyl-1-(2,2,2-trifluoroethyl)pyrazol-4-yl]pyrimidin-2-amine.
What is the SMILES notation for 5-bromo-N-[3-methyl-1-(2,2,2-trifluoroethyl)pyrazol-4-yl]pyrimidin-2-amine?
The canonical SMILES for 5-bromo-N-[3-methyl-1-(2,2,2-trifluoroethyl)pyrazol-4-yl]pyrimidin-2-amine is Cc1nn(CC(F)(F)F)cc1Nc1ncc(Br)cn1.
What is the InChIKey of 5-bromo-N-[3-methyl-1-(2,2,2-trifluoroethyl)pyrazol-4-yl]pyrimidin-2-amine?
The InChIKey is DHNHLLOPYIIAQN-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H9BrF3N5/c1-6-8(4-19(18-6)5-10(12,13)14)17-9-15-2-7(11)3-16-9/h2-4H,5H2,1H3,(H,15,16,17).
What are the key properties of 5-bromo-N-[3-methyl-1-(2,2,2-trifluoroethyl)pyrazol-4-yl]pyrimidin-2-amine?
5-bromo-N-[3-methyl-1-(2,2,2-trifluoroethyl)pyrazol-4-yl]pyrimidin-2-amine has a molecular weight of 336.12 g/mol, XLogP of 3.05, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-N-[3-methyl-1-(2,2,2-trifluoroethyl)pyrazol-4-yl]pyrimidin-2-amine is sourced from PubChem (CID 150032313), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).