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

C23H20BrF3N5O2+ — CID 4228895

IUPAC(4-benzylpiperazin-4-ium-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)N1CC[NH+](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/p+1
InChIKeyQBACETVHWJUYPG-UHFFFAOYSA-O
MW535.34 g/mol
LogP3.31
Rot. Bonds4

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

(4-benzylpiperazin-4-ium-1-yl)-[3-bromo-5-(furan-2-yl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-2-yl]methanone (PubChem CID 4228895) has the molecular formula C23H20BrF3N5O2+ and a molecular weight of 535.34 g/mol. Its IUPAC name is (4-benzylpiperazin-4-ium-1-yl)-[3-bromo-5-(furan-2-yl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-2-yl]methanone.

Molecular Properties

Compound Name(4-benzylpiperazin-4-ium-1-yl)-[3-bromo-5-(furan-2-yl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-2-yl]methanone
PubChem CID4228895
Molecular FormulaC23H20BrF3N5O2+
Molecular Weight535.34 g/mol
Exact Mass534.07
IUPAC Name(4-benzylpiperazin-4-ium-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)N1CC[NH+](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/p+1
InChIKeyQBACETVHWJUYPG-UHFFFAOYSA-O
XLogP3.31
TPSA68.08 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500535.34
LogP ≤ 53.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

3-Furanyl-[4-[5-(2-furanyl)-2-phenyl-7-pyrazolo[1,5-a]pyrimidinyl]-1-piperazinyl]methanone
CID 44640177
2-(Furan-2-yl)-7-[3-[4-[4-(2-methoxyethoxy)phenyl]piperazin-1-yl]phenyl]-[1,2,4]triazolo[1,5-c]pyrimidin-5-amine
CID 10196061
2-(Furan-2-yl)-7-[3-(4-morpholin-4-ylpiperidin-1-yl)phenyl]-[1,2,4]triazolo[1,5-c]pyrimidin-5-amine
CID 10216903
1-[4-[3-[5-Amino-2-(furan-2-yl)-[1,2,4]triazolo[1,5-c]pyrimidin-7-yl]phenyl]piperazin-1-yl]-2-morpholin-4-ylethanone
CID 10311130
6-Amino-N-benzyl-4-(2-furyl)-1H-pyrazolo[3,4-d]pyrimidine-1-carboxamide
CID 22015504
Propan-2-yl 4-[3-[5-amino-2-(furan-2-yl)-[1,2,4]triazolo[1,5-c]pyrimidin-7-yl]phenyl]piperazine-1-carboxylate
CID 23570367
Tert-butyl 4-[3-[5-amino-2-(furan-2-yl)-[1,2,4]triazolo[1,5-c]pyrimidin-7-yl]phenyl]piperazine-1-carboxylate
CID 23570387
5-(2-Furyl)-2-[(4-phenyl-1-piperazinyl)carbonyl]-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine
CID 1102034
5-(2-furyl)-N-methyl-7-(trifluoromethyl)-N-[(1,3,5-trimethyl-1H-pyrazol-4-yl)methyl]pyrazolo[1,5-a]pyrimidine-2-carboxamide
CID 1223566
5-(Furan-2-yl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carboxamide
CID 2056940
7-(Difluoromethyl)-3-{[4-(2-furoyl)-1-piperazinyl]carbonyl}-5-(4-methoxyphenyl)pyrazolo[1,5-a]pyrimidine
CID 2169042
1-benzyl-N-[5-bromo-6-(furan-2-yl)-1H-pyrazolo[3,4-b]pyridin-3-yl]pyrrolidine-3-carboxamide
CID 6539615

Frequently Asked Questions

What is the IUPAC name of (4-benzylpiperazin-4-ium-1-yl)-[3-bromo-5-(furan-2-yl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-2-yl]methanone?
The IUPAC name of (4-benzylpiperazin-4-ium-1-yl)-[3-bromo-5-(furan-2-yl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-2-yl]methanone (CID 4228895) is (4-benzylpiperazin-4-ium-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-4-ium-1-yl)-[3-bromo-5-(furan-2-yl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-2-yl]methanone?
The canonical SMILES for (4-benzylpiperazin-4-ium-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)N1CC[NH+](Cc2ccccc2)CC1.
What is the InChIKey of (4-benzylpiperazin-4-ium-1-yl)-[3-bromo-5-(furan-2-yl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-2-yl]methanone?
The InChIKey is QBACETVHWJUYPG-UHFFFAOYSA-O. 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/p+1.
What are the key properties of (4-benzylpiperazin-4-ium-1-yl)-[3-bromo-5-(furan-2-yl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-2-yl]methanone?
(4-benzylpiperazin-4-ium-1-yl)-[3-bromo-5-(furan-2-yl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-2-yl]methanone has a molecular weight of 535.34 g/mol, XLogP of 3.31, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4-benzylpiperazin-4-ium-1-yl)-[3-bromo-5-(furan-2-yl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-2-yl]methanone is sourced from PubChem (CID 4228895), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).