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

C14H20BrF2N3 — CID 136838673

IUPAC3-bromo-2-(cyclohexylmethyl)-7-(difluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine
SMILESFC(F)C1CCNc2c(Br)c(CC3CCCCC3)nn21
InChIInChI=1S/C14H20BrF2N3/c15-12-10(8-9-4-2-1-3-5-9)19-20-11(13(16)17)6-7-18-14(12)20/h9,11,13,18H,1-8H2
InChIKeyXBVNMDYWWFQEIM-UHFFFAOYSA-N
MW348.24 g/mol
LogP4.39
Rot. Bonds3

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

3-bromo-2-(cyclohexylmethyl)-7-(difluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine (PubChem CID 136838673) has the molecular formula C14H20BrF2N3 and a molecular weight of 348.24 g/mol. Its IUPAC name is 3-bromo-2-(cyclohexylmethyl)-7-(difluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine.

Molecular Properties

Compound Name3-bromo-2-(cyclohexylmethyl)-7-(difluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine
PubChem CID136838673
Molecular FormulaC14H20BrF2N3
Molecular Weight348.24 g/mol
Exact Mass347.08
IUPAC Name3-bromo-2-(cyclohexylmethyl)-7-(difluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine
SMILESFC(F)C1CCNc2c(Br)c(CC3CCCCC3)nn21
InChIInChI=1S/C14H20BrF2N3/c15-12-10(8-9-4-2-1-3-5-9)19-20-11(13(16)17)6-7-18-14(12)20/h9,11,13,18H,1-8H2
InChIKeyXBVNMDYWWFQEIM-UHFFFAOYSA-N
XLogP4.39
TPSA29.85 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.24
LogP ≤ 54.39
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-(difluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine?
The IUPAC name of 3-bromo-2-(cyclohexylmethyl)-7-(difluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine (CID 136838673) is 3-bromo-2-(cyclohexylmethyl)-7-(difluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine.
What is the SMILES notation for 3-bromo-2-(cyclohexylmethyl)-7-(difluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine?
The canonical SMILES for 3-bromo-2-(cyclohexylmethyl)-7-(difluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine is FC(F)C1CCNc2c(Br)c(CC3CCCCC3)nn21.
What is the InChIKey of 3-bromo-2-(cyclohexylmethyl)-7-(difluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine?
The InChIKey is XBVNMDYWWFQEIM-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20BrF2N3/c15-12-10(8-9-4-2-1-3-5-9)19-20-11(13(16)17)6-7-18-14(12)20/h9,11,13,18H,1-8H2.
What are the key properties of 3-bromo-2-(cyclohexylmethyl)-7-(difluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine?
3-bromo-2-(cyclohexylmethyl)-7-(difluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine has a molecular weight of 348.24 g/mol, XLogP of 4.39, 3 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-(difluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine is sourced from PubChem (CID 136838673), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).