(5S)-2-bromo-5-(1,3-dimethylpyrazol-4-yl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine

C12H13BrF3N5 — CID 137252857

IUPAC(5S)-2-bromo-5-(1,3-dimethylpyrazol-4-yl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine
SMILESCc1nn(C)cc1[C@@H]1CC(C(F)(F)F)n2nc(Br)cc2N1
InChIInChI=1S/C12H13BrF3N5/c1-6-7(5-20(2)18-6)8-3-9(12(14,15)16)21-11(17-8)4-10(13)19-21/h4-5,8-9,17H,3H2,1-2H3/t8-,9?/m0/s1
InChIKeyBMDDOSQYBXANGB-IENPIDJESA-N
MW364.17 g/mol
LogP3.35
Rot. Bonds1

About (5S)-2-bromo-5-(1,3-dimethylpyrazol-4-yl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine

(5S)-2-bromo-5-(1,3-dimethylpyrazol-4-yl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine (PubChem CID 137252857) has the molecular formula C12H13BrF3N5 and a molecular weight of 364.17 g/mol. Its IUPAC name is (5S)-2-bromo-5-(1,3-dimethylpyrazol-4-yl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine.

Molecular Properties

Compound Name(5S)-2-bromo-5-(1,3-dimethylpyrazol-4-yl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine
PubChem CID137252857
Molecular FormulaC12H13BrF3N5
Molecular Weight364.17 g/mol
Exact Mass363.03
IUPAC Name(5S)-2-bromo-5-(1,3-dimethylpyrazol-4-yl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine
SMILESCc1nn(C)cc1[C@@H]1CC(C(F)(F)F)n2nc(Br)cc2N1
InChIInChI=1S/C12H13BrF3N5/c1-6-7(5-20(2)18-6)8-3-9(12(14,15)16)21-11(17-8)4-10(13)19-21/h4-5,8-9,17H,3H2,1-2H3/t8-,9?/m0/s1
InChIKeyBMDDOSQYBXANGB-IENPIDJESA-N
XLogP3.35
TPSA47.67 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.17
LogP ≤ 53.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (5S)-2-bromo-5-(1,3-dimethylpyrazol-4-yl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine?
The IUPAC name of (5S)-2-bromo-5-(1,3-dimethylpyrazol-4-yl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine (CID 137252857) is (5S)-2-bromo-5-(1,3-dimethylpyrazol-4-yl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine.
What is the SMILES notation for (5S)-2-bromo-5-(1,3-dimethylpyrazol-4-yl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine?
The canonical SMILES for (5S)-2-bromo-5-(1,3-dimethylpyrazol-4-yl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine is Cc1nn(C)cc1[C@@H]1CC(C(F)(F)F)n2nc(Br)cc2N1.
What is the InChIKey of (5S)-2-bromo-5-(1,3-dimethylpyrazol-4-yl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine?
The InChIKey is BMDDOSQYBXANGB-IENPIDJESA-N. The full InChI is InChI=1S/C12H13BrF3N5/c1-6-7(5-20(2)18-6)8-3-9(12(14,15)16)21-11(17-8)4-10(13)19-21/h4-5,8-9,17H,3H2,1-2H3/t8-,9?/m0/s1.
What are the key properties of (5S)-2-bromo-5-(1,3-dimethylpyrazol-4-yl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine?
(5S)-2-bromo-5-(1,3-dimethylpyrazol-4-yl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine has a molecular weight of 364.17 g/mol, XLogP of 3.35, 1 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (5S)-2-bromo-5-(1,3-dimethylpyrazol-4-yl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine is sourced from PubChem (CID 137252857), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).