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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Related Compounds

CID 69093374
CID 69093374
CID 69092949
CID 69092949
CID 67814206
CID 67814206
CID 67818467
CID 67818467
CID 67988921
CID 67988921
CID 69093006
CID 69093006
CID 69093123
CID 69093123
CID 69093717
CID 69093717
CID 69281523
CID 69281523
CID 69281529
CID 69281529
CID 69281678
CID 69281678
CID 69281708
CID 69281708

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).