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

C16H19BrFN3 — CID 136841682

IUPAC3-bromo-2-butyl-7-(2-fluorophenyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine
SMILESCCCCc1nn2c(c1Br)NCCC2c1ccccc1F
InChIInChI=1S/C16H19BrFN3/c1-2-3-8-13-15(17)16-19-10-9-14(21(16)20-13)11-6-4-5-7-12(11)18/h4-7,14,19H,2-3,8-10H2,1H3
InChIKeyFSBUDCZYFUGWKV-UHFFFAOYSA-N
MW352.25 g/mol
LogP4.53
Rot. Bonds4

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

3-bromo-2-butyl-7-(2-fluorophenyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine (PubChem CID 136841682) has the molecular formula C16H19BrFN3 and a molecular weight of 352.25 g/mol. Its IUPAC name is 3-bromo-2-butyl-7-(2-fluorophenyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine.

Molecular Properties

Compound Name3-bromo-2-butyl-7-(2-fluorophenyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine
PubChem CID136841682
Molecular FormulaC16H19BrFN3
Molecular Weight352.25 g/mol
Exact Mass351.07
IUPAC Name3-bromo-2-butyl-7-(2-fluorophenyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine
SMILESCCCCc1nn2c(c1Br)NCCC2c1ccccc1F
InChIInChI=1S/C16H19BrFN3/c1-2-3-8-13-15(17)16-19-10-9-14(21(16)20-13)11-6-4-5-7-12(11)18/h4-7,14,19H,2-3,8-10H2,1H3
InChIKeyFSBUDCZYFUGWKV-UHFFFAOYSA-N
XLogP4.53
TPSA29.85 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.25
LogP ≤ 54.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-bromo-2-butyl-7-(2-fluorophenyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine?
The IUPAC name of 3-bromo-2-butyl-7-(2-fluorophenyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine (CID 136841682) is 3-bromo-2-butyl-7-(2-fluorophenyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine.
What is the SMILES notation for 3-bromo-2-butyl-7-(2-fluorophenyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine?
The canonical SMILES for 3-bromo-2-butyl-7-(2-fluorophenyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine is CCCCc1nn2c(c1Br)NCCC2c1ccccc1F.
What is the InChIKey of 3-bromo-2-butyl-7-(2-fluorophenyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine?
The InChIKey is FSBUDCZYFUGWKV-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19BrFN3/c1-2-3-8-13-15(17)16-19-10-9-14(21(16)20-13)11-6-4-5-7-12(11)18/h4-7,14,19H,2-3,8-10H2,1H3.
What are the key properties of 3-bromo-2-butyl-7-(2-fluorophenyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine?
3-bromo-2-butyl-7-(2-fluorophenyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine has a molecular weight of 352.25 g/mol, XLogP of 4.53, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-2-butyl-7-(2-fluorophenyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine is sourced from PubChem (CID 136841682), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).