5-bromo-N-pentyl-4-[3-(trifluoromethyl)pyrazol-1-yl]pyrimidin-2-amine

C13H15BrF3N5 — CID 68639399

IUPAC5-bromo-N-pentyl-4-[3-(trifluoromethyl)pyrazol-1-yl]pyrimidin-2-amine
SMILESCCCCCNc1ncc(Br)c(-n2ccc(C(F)(F)F)n2)n1
InChIInChI=1S/C13H15BrF3N5/c1-2-3-4-6-18-12-19-8-9(14)11(20-12)22-7-5-10(21-22)13(15,16)17/h5,7-8H,2-4,6H2,1H3,(H,18,19,20)
InChIKeyHCELGWQSKKKLNQ-UHFFFAOYSA-N
MW378.20 g/mol
LogP4.05
Rot. Bonds6

About 5-bromo-N-pentyl-4-[3-(trifluoromethyl)pyrazol-1-yl]pyrimidin-2-amine

5-bromo-N-pentyl-4-[3-(trifluoromethyl)pyrazol-1-yl]pyrimidin-2-amine (PubChem CID 68639399) has the molecular formula C13H15BrF3N5 and a molecular weight of 378.20 g/mol. Its IUPAC name is 5-bromo-N-pentyl-4-[3-(trifluoromethyl)pyrazol-1-yl]pyrimidin-2-amine.

Molecular Properties

Compound Name5-bromo-N-pentyl-4-[3-(trifluoromethyl)pyrazol-1-yl]pyrimidin-2-amine
PubChem CID68639399
Molecular FormulaC13H15BrF3N5
Molecular Weight378.20 g/mol
Exact Mass377.05
IUPAC Name5-bromo-N-pentyl-4-[3-(trifluoromethyl)pyrazol-1-yl]pyrimidin-2-amine
SMILESCCCCCNc1ncc(Br)c(-n2ccc(C(F)(F)F)n2)n1
InChIInChI=1S/C13H15BrF3N5/c1-2-3-4-6-18-12-19-8-9(14)11(20-12)22-7-5-10(21-22)13(15,16)17/h5,7-8H,2-4,6H2,1H3,(H,18,19,20)
InChIKeyHCELGWQSKKKLNQ-UHFFFAOYSA-N
XLogP4.05
TPSA55.63 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.20
LogP ≤ 54.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 5-bromo-N-pentyl-4-[3-(trifluoromethyl)pyrazol-1-yl]pyrimidin-2-amine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 5-bromo-N-pentyl-4-[3-(trifluoromethyl)pyrazol-1-yl]pyrimidin-2-amine?
The IUPAC name of 5-bromo-N-pentyl-4-[3-(trifluoromethyl)pyrazol-1-yl]pyrimidin-2-amine (CID 68639399) is 5-bromo-N-pentyl-4-[3-(trifluoromethyl)pyrazol-1-yl]pyrimidin-2-amine.
What is the SMILES notation for 5-bromo-N-pentyl-4-[3-(trifluoromethyl)pyrazol-1-yl]pyrimidin-2-amine?
The canonical SMILES for 5-bromo-N-pentyl-4-[3-(trifluoromethyl)pyrazol-1-yl]pyrimidin-2-amine is CCCCCNc1ncc(Br)c(-n2ccc(C(F)(F)F)n2)n1.
What is the InChIKey of 5-bromo-N-pentyl-4-[3-(trifluoromethyl)pyrazol-1-yl]pyrimidin-2-amine?
The InChIKey is HCELGWQSKKKLNQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15BrF3N5/c1-2-3-4-6-18-12-19-8-9(14)11(20-12)22-7-5-10(21-22)13(15,16)17/h5,7-8H,2-4,6H2,1H3,(H,18,19,20).
What are the key properties of 5-bromo-N-pentyl-4-[3-(trifluoromethyl)pyrazol-1-yl]pyrimidin-2-amine?
5-bromo-N-pentyl-4-[3-(trifluoromethyl)pyrazol-1-yl]pyrimidin-2-amine has a molecular weight of 378.20 g/mol, XLogP of 4.05, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-N-pentyl-4-[3-(trifluoromethyl)pyrazol-1-yl]pyrimidin-2-amine is sourced from PubChem (CID 68639399), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).