(4-benzylpiperazin-1-yl)-[3-bromo-5-(furan-2-yl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-2-yl]methanone

C23H19BrF3N5O2 — CID 1043231

IUPAC(4-benzylpiperazin-1-yl)-[3-bromo-5-(furan-2-yl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-2-yl]methanone
SMILESO=C(c1nn2c(C(F)(F)F)cc(-c3ccco3)nc2c1Br)N1CCN(Cc2ccccc2)CC1
InChIInChI=1S/C23H19BrF3N5O2/c24-19-20(22(33)31-10-8-30(9-11-31)14-15-5-2-1-3-6-15)29-32-18(23(25,26)27)13-16(28-21(19)32)17-7-4-12-34-17/h1-7,12-13H,8-11,14H2
InChIKeyQBACETVHWJUYPG-UHFFFAOYSA-N
MW534.34 g/mol
LogP4.73
Rot. Bonds4

About (4-benzylpiperazin-1-yl)-[3-bromo-5-(furan-2-yl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-2-yl]methanone

(4-benzylpiperazin-1-yl)-[3-bromo-5-(furan-2-yl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-2-yl]methanone (PubChem CID 1043231) has the molecular formula C23H19BrF3N5O2 and a molecular weight of 534.34 g/mol. Its IUPAC name is (4-benzylpiperazin-1-yl)-[3-bromo-5-(furan-2-yl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-2-yl]methanone.

Molecular Properties

Compound Name(4-benzylpiperazin-1-yl)-[3-bromo-5-(furan-2-yl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-2-yl]methanone
PubChem CID1043231
Molecular FormulaC23H19BrF3N5O2
Molecular Weight534.34 g/mol
Exact Mass533.07
IUPAC Name(4-benzylpiperazin-1-yl)-[3-bromo-5-(furan-2-yl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-2-yl]methanone
SMILESO=C(c1nn2c(C(F)(F)F)cc(-c3ccco3)nc2c1Br)N1CCN(Cc2ccccc2)CC1
InChIInChI=1S/C23H19BrF3N5O2/c24-19-20(22(33)31-10-8-30(9-11-31)14-15-5-2-1-3-6-15)29-32-18(23(25,26)27)13-16(28-21(19)32)17-7-4-12-34-17/h1-7,12-13H,8-11,14H2
InChIKeyQBACETVHWJUYPG-UHFFFAOYSA-N
XLogP4.73
TPSA66.88 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500534.34
LogP ≤ 54.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (4-benzylpiperazin-1-yl)-[3-bromo-5-(furan-2-yl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-2-yl]methanone?
The IUPAC name of (4-benzylpiperazin-1-yl)-[3-bromo-5-(furan-2-yl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-2-yl]methanone (CID 1043231) is (4-benzylpiperazin-1-yl)-[3-bromo-5-(furan-2-yl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-2-yl]methanone.
What is the SMILES notation for (4-benzylpiperazin-1-yl)-[3-bromo-5-(furan-2-yl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-2-yl]methanone?
The canonical SMILES for (4-benzylpiperazin-1-yl)-[3-bromo-5-(furan-2-yl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-2-yl]methanone is O=C(c1nn2c(C(F)(F)F)cc(-c3ccco3)nc2c1Br)N1CCN(Cc2ccccc2)CC1.
What is the InChIKey of (4-benzylpiperazin-1-yl)-[3-bromo-5-(furan-2-yl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-2-yl]methanone?
The InChIKey is QBACETVHWJUYPG-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H19BrF3N5O2/c24-19-20(22(33)31-10-8-30(9-11-31)14-15-5-2-1-3-6-15)29-32-18(23(25,26)27)13-16(28-21(19)32)17-7-4-12-34-17/h1-7,12-13H,8-11,14H2.
What are the key properties of (4-benzylpiperazin-1-yl)-[3-bromo-5-(furan-2-yl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-2-yl]methanone?
(4-benzylpiperazin-1-yl)-[3-bromo-5-(furan-2-yl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-2-yl]methanone has a molecular weight of 534.34 g/mol, XLogP of 4.73, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4-benzylpiperazin-1-yl)-[3-bromo-5-(furan-2-yl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-2-yl]methanone is sourced from PubChem (CID 1043231), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).