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

C14H19BrF3N3 — CID 136838679

IUPAC3-bromo-2-(cyclohexylmethyl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine
SMILESFC(F)(F)C1CCNc2c(Br)c(CC3CCCCC3)nn21
InChIInChI=1S/C14H19BrF3N3/c15-12-10(8-9-4-2-1-3-5-9)20-21-11(14(16,17)18)6-7-19-13(12)21/h9,11,19H,1-8H2
InChIKeySGRSUJDSIDQUFB-UHFFFAOYSA-N
MW366.23 g/mol
LogP4.69
Rot. Bonds2

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

3-bromo-2-(cyclohexylmethyl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine (PubChem CID 136838679) has the molecular formula C14H19BrF3N3 and a molecular weight of 366.23 g/mol. Its IUPAC name is 3-bromo-2-(cyclohexylmethyl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine.

Molecular Properties

Compound Name3-bromo-2-(cyclohexylmethyl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine
PubChem CID136838679
Molecular FormulaC14H19BrF3N3
Molecular Weight366.23 g/mol
Exact Mass365.07
IUPAC Name3-bromo-2-(cyclohexylmethyl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine
SMILESFC(F)(F)C1CCNc2c(Br)c(CC3CCCCC3)nn21
InChIInChI=1S/C14H19BrF3N3/c15-12-10(8-9-4-2-1-3-5-9)20-21-11(14(16,17)18)6-7-19-13(12)21/h9,11,19H,1-8H2
InChIKeySGRSUJDSIDQUFB-UHFFFAOYSA-N
XLogP4.69
TPSA29.85 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.23
LogP ≤ 54.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-bromo-2-(cyclohexylmethyl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine?
The IUPAC name of 3-bromo-2-(cyclohexylmethyl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine (CID 136838679) is 3-bromo-2-(cyclohexylmethyl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine.
What is the SMILES notation for 3-bromo-2-(cyclohexylmethyl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine?
The canonical SMILES for 3-bromo-2-(cyclohexylmethyl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine is FC(F)(F)C1CCNc2c(Br)c(CC3CCCCC3)nn21.
What is the InChIKey of 3-bromo-2-(cyclohexylmethyl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine?
The InChIKey is SGRSUJDSIDQUFB-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19BrF3N3/c15-12-10(8-9-4-2-1-3-5-9)20-21-11(14(16,17)18)6-7-19-13(12)21/h9,11,19H,1-8H2.
What are the key properties of 3-bromo-2-(cyclohexylmethyl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine?
3-bromo-2-(cyclohexylmethyl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine has a molecular weight of 366.23 g/mol, XLogP of 4.69, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-2-(cyclohexylmethyl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine is sourced from PubChem (CID 136838679), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).