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

C12H18BrF2N3 — CID 136838359

IUPAC3-bromo-7-(difluoromethyl)-2-pentan-3-yl-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine
SMILESCCC(CC)c1nn2c(c1Br)NCCC2C(F)F
InChIInChI=1S/C12H18BrF2N3/c1-3-7(4-2)10-9(13)12-16-6-5-8(11(14)15)18(12)17-10/h7-8,11,16H,3-6H2,1-2H3
InChIKeyOXWIVJBNNZOITH-UHFFFAOYSA-N
MW322.20 g/mol
LogP4.17
Rot. Bonds4

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

3-bromo-7-(difluoromethyl)-2-pentan-3-yl-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine (PubChem CID 136838359) has the molecular formula C12H18BrF2N3 and a molecular weight of 322.20 g/mol. Its IUPAC name is 3-bromo-7-(difluoromethyl)-2-pentan-3-yl-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine.

Molecular Properties

Compound Name3-bromo-7-(difluoromethyl)-2-pentan-3-yl-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine
PubChem CID136838359
Molecular FormulaC12H18BrF2N3
Molecular Weight322.20 g/mol
Exact Mass321.07
IUPAC Name3-bromo-7-(difluoromethyl)-2-pentan-3-yl-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine
SMILESCCC(CC)c1nn2c(c1Br)NCCC2C(F)F
InChIInChI=1S/C12H18BrF2N3/c1-3-7(4-2)10-9(13)12-16-6-5-8(11(14)15)18(12)17-10/h7-8,11,16H,3-6H2,1-2H3
InChIKeyOXWIVJBNNZOITH-UHFFFAOYSA-N
XLogP4.17
TPSA29.85 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.20
LogP ≤ 54.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-bromo-7-(difluoromethyl)-2-pentan-3-yl-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine?
The IUPAC name of 3-bromo-7-(difluoromethyl)-2-pentan-3-yl-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine (CID 136838359) is 3-bromo-7-(difluoromethyl)-2-pentan-3-yl-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine.
What is the SMILES notation for 3-bromo-7-(difluoromethyl)-2-pentan-3-yl-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine?
The canonical SMILES for 3-bromo-7-(difluoromethyl)-2-pentan-3-yl-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine is CCC(CC)c1nn2c(c1Br)NCCC2C(F)F.
What is the InChIKey of 3-bromo-7-(difluoromethyl)-2-pentan-3-yl-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine?
The InChIKey is OXWIVJBNNZOITH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18BrF2N3/c1-3-7(4-2)10-9(13)12-16-6-5-8(11(14)15)18(12)17-10/h7-8,11,16H,3-6H2,1-2H3.
What are the key properties of 3-bromo-7-(difluoromethyl)-2-pentan-3-yl-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine?
3-bromo-7-(difluoromethyl)-2-pentan-3-yl-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine has a molecular weight of 322.20 g/mol, XLogP of 4.17, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-7-(difluoromethyl)-2-pentan-3-yl-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine is sourced from PubChem (CID 136838359), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).