(4-benzhydrylpiperazin-1-yl)-[2-tert-butyl-7-(4-fluorophenyl)pyrazolo[1,5-a]pyrimidin-5-yl]methanone

C34H34FN5O — CID 46079503

IUPAC(4-benzhydrylpiperazin-1-yl)-[2-tert-butyl-7-(4-fluorophenyl)pyrazolo[1,5-a]pyrimidin-5-yl]methanone
SMILESCC(C)(C)c1cc2nc(C(=O)N3CCN(C(c4ccccc4)c4ccccc4)CC3)cc(-c3ccc(F)cc3)n2n1
InChIInChI=1S/C34H34FN5O/c1-34(2,3)30-23-31-36-28(22-29(40(31)37-30)24-14-16-27(35)17-15-24)33(41)39-20-18-38(19-21-39)32(25-10-6-4-7-11-25)26-12-8-5-9-13-26/h4-17,22-23,32H,18-21H2,1-3H3
InChIKeyBUIYXHKTEPMFGE-UHFFFAOYSA-N
MW547.68 g/mol
LogP6.38
Rot. Bonds5

About (4-benzhydrylpiperazin-1-yl)-[2-tert-butyl-7-(4-fluorophenyl)pyrazolo[1,5-a]pyrimidin-5-yl]methanone

(4-benzhydrylpiperazin-1-yl)-[2-tert-butyl-7-(4-fluorophenyl)pyrazolo[1,5-a]pyrimidin-5-yl]methanone (PubChem CID 46079503) has the molecular formula C34H34FN5O and a molecular weight of 547.68 g/mol. Its IUPAC name is (4-benzhydrylpiperazin-1-yl)-[2-tert-butyl-7-(4-fluorophenyl)pyrazolo[1,5-a]pyrimidin-5-yl]methanone.

Molecular Properties

Compound Name(4-benzhydrylpiperazin-1-yl)-[2-tert-butyl-7-(4-fluorophenyl)pyrazolo[1,5-a]pyrimidin-5-yl]methanone
PubChem CID46079503
Molecular FormulaC34H34FN5O
Molecular Weight547.68 g/mol
Exact Mass547.27
IUPAC Name(4-benzhydrylpiperazin-1-yl)-[2-tert-butyl-7-(4-fluorophenyl)pyrazolo[1,5-a]pyrimidin-5-yl]methanone
SMILESCC(C)(C)c1cc2nc(C(=O)N3CCN(C(c4ccccc4)c4ccccc4)CC3)cc(-c3ccc(F)cc3)n2n1
InChIInChI=1S/C34H34FN5O/c1-34(2,3)30-23-31-36-28(22-29(40(31)37-30)24-14-16-27(35)17-15-24)33(41)39-20-18-38(19-21-39)32(25-10-6-4-7-11-25)26-12-8-5-9-13-26/h4-17,22-23,32H,18-21H2,1-3H3
InChIKeyBUIYXHKTEPMFGE-UHFFFAOYSA-N
XLogP6.38
TPSA53.74 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500547.68
LogP ≤ 56.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze (4-benzhydrylpiperazin-1-yl)-[2-tert-butyl-7-(4-fluorophenyl)pyrazolo[1,5-a]pyrimidin-5-yl]methanone with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-[(4-Methyl-1-piperazinyl)carbonyl]-5-phenyl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine
CID 1015601
(5,7-Diphenylpyrazolo[1,5-a]pyrimidin-2-yl)(4-methylpiperazin-1-yl)methanone
CID 1050346
2-(4-Morpholinylcarbonyl)-5-phenyl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine
CID 1069844
[5-(4-Chlorophenyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-2-yl]-(4-methylpiperazin-1-yl)methanone
CID 1113965
hexahydropyrrolo[1,2-a]pyrazin-2(1H)-yl[5-phenyl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-2-yl]methanone
CID 5207625
3-chloro-2-(hexahydropyrrolo[1,2-a]pyrazin-2(1H)-ylcarbonyl)-5-phenyl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine
CID 3273387
7MK589F6SC
CID 126742266
2-[(4-Benzoyl-1-piperazinyl)carbonyl]-5-phenyl-7-(trifluoromethyl)pyrazolo[1,5-A]pyrimidine
CID 1100830
N,N-diethyl-2-[2-(4-fluorophenyl)-6,8-dimethylimidazo[1,2-b]pyridazin-3-yl]acetamide
CID 44197027
N,N-diethyl-2-[2-[4-(4-fluorobut-1-ynyl)phenyl]-5,7-dimethylpyrazolo[1,5-a]pyrimidin-3-yl]acetamide
CID 76310900
N,N-diethyl-2-[2-[4-(3-fluoroprop-1-ynyl)phenyl]-5,7-dimethylpyrazolo[1,5-a]pyrimidin-3-yl]acetamide
CID 76314543
N,N-diethyl-2-[2-[4-(5-fluoropent-1-ynyl)phenyl]-5,7-dimethylpyrazolo[1,5-a]pyrimidin-3-yl]acetamide
CID 76328987

Frequently Asked Questions

What is the IUPAC name of (4-benzhydrylpiperazin-1-yl)-[2-tert-butyl-7-(4-fluorophenyl)pyrazolo[1,5-a]pyrimidin-5-yl]methanone?
The IUPAC name of (4-benzhydrylpiperazin-1-yl)-[2-tert-butyl-7-(4-fluorophenyl)pyrazolo[1,5-a]pyrimidin-5-yl]methanone (CID 46079503) is (4-benzhydrylpiperazin-1-yl)-[2-tert-butyl-7-(4-fluorophenyl)pyrazolo[1,5-a]pyrimidin-5-yl]methanone.
What is the SMILES notation for (4-benzhydrylpiperazin-1-yl)-[2-tert-butyl-7-(4-fluorophenyl)pyrazolo[1,5-a]pyrimidin-5-yl]methanone?
The canonical SMILES for (4-benzhydrylpiperazin-1-yl)-[2-tert-butyl-7-(4-fluorophenyl)pyrazolo[1,5-a]pyrimidin-5-yl]methanone is CC(C)(C)c1cc2nc(C(=O)N3CCN(C(c4ccccc4)c4ccccc4)CC3)cc(-c3ccc(F)cc3)n2n1.
What is the InChIKey of (4-benzhydrylpiperazin-1-yl)-[2-tert-butyl-7-(4-fluorophenyl)pyrazolo[1,5-a]pyrimidin-5-yl]methanone?
The InChIKey is BUIYXHKTEPMFGE-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H34FN5O/c1-34(2,3)30-23-31-36-28(22-29(40(31)37-30)24-14-16-27(35)17-15-24)33(41)39-20-18-38(19-21-39)32(25-10-6-4-7-11-25)26-12-8-5-9-13-26/h4-17,22-23,32H,18-21H2,1-3H3.
What are the key properties of (4-benzhydrylpiperazin-1-yl)-[2-tert-butyl-7-(4-fluorophenyl)pyrazolo[1,5-a]pyrimidin-5-yl]methanone?
(4-benzhydrylpiperazin-1-yl)-[2-tert-butyl-7-(4-fluorophenyl)pyrazolo[1,5-a]pyrimidin-5-yl]methanone has a molecular weight of 547.68 g/mol, XLogP of 6.38, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4-benzhydrylpiperazin-1-yl)-[2-tert-butyl-7-(4-fluorophenyl)pyrazolo[1,5-a]pyrimidin-5-yl]methanone is sourced from PubChem (CID 46079503), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).