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

C14H22BrF2N3 — CID 136838296

IUPAC3-bromo-7-(difluoromethyl)-2-heptan-3-yl-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine
SMILESCCCCC(CC)c1nn2c(c1Br)NCCC2C(F)F
InChIInChI=1S/C14H22BrF2N3/c1-3-5-6-9(4-2)12-11(15)14-18-8-7-10(13(16)17)20(14)19-12/h9-10,13,18H,3-8H2,1-2H3
InChIKeyOVMMRCSRTCCUCU-UHFFFAOYSA-N
MW350.25 g/mol
LogP4.95
Rot. Bonds6

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

3-bromo-7-(difluoromethyl)-2-heptan-3-yl-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine (PubChem CID 136838296) has the molecular formula C14H22BrF2N3 and a molecular weight of 350.25 g/mol. Its IUPAC name is 3-bromo-7-(difluoromethyl)-2-heptan-3-yl-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine.

Molecular Properties

Compound Name3-bromo-7-(difluoromethyl)-2-heptan-3-yl-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine
PubChem CID136838296
Molecular FormulaC14H22BrF2N3
Molecular Weight350.25 g/mol
Exact Mass349.10
IUPAC Name3-bromo-7-(difluoromethyl)-2-heptan-3-yl-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine
SMILESCCCCC(CC)c1nn2c(c1Br)NCCC2C(F)F
InChIInChI=1S/C14H22BrF2N3/c1-3-5-6-9(4-2)12-11(15)14-18-8-7-10(13(16)17)20(14)19-12/h9-10,13,18H,3-8H2,1-2H3
InChIKeyOVMMRCSRTCCUCU-UHFFFAOYSA-N
XLogP4.95
TPSA29.85 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.25
LogP ≤ 54.95
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-heptan-3-yl-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine?
The IUPAC name of 3-bromo-7-(difluoromethyl)-2-heptan-3-yl-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine (CID 136838296) is 3-bromo-7-(difluoromethyl)-2-heptan-3-yl-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine.
What is the SMILES notation for 3-bromo-7-(difluoromethyl)-2-heptan-3-yl-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine?
The canonical SMILES for 3-bromo-7-(difluoromethyl)-2-heptan-3-yl-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine is CCCCC(CC)c1nn2c(c1Br)NCCC2C(F)F.
What is the InChIKey of 3-bromo-7-(difluoromethyl)-2-heptan-3-yl-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine?
The InChIKey is OVMMRCSRTCCUCU-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22BrF2N3/c1-3-5-6-9(4-2)12-11(15)14-18-8-7-10(13(16)17)20(14)19-12/h9-10,13,18H,3-8H2,1-2H3.
What are the key properties of 3-bromo-7-(difluoromethyl)-2-heptan-3-yl-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine?
3-bromo-7-(difluoromethyl)-2-heptan-3-yl-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine has a molecular weight of 350.25 g/mol, XLogP of 4.95, 6 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-heptan-3-yl-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine is sourced from PubChem (CID 136838296), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).