[4-(4-fluorophenyl)piperazin-1-yl]-[5-methyl-7-[4-(trifluoromethoxy)phenyl]-4,7-dihydropyrazolo[1,5-a]pyrimidin-6-yl]methanone

C25H23F4N5O2 — CID 135844027

IUPAC[4-(4-fluorophenyl)piperazin-1-yl]-[5-methyl-7-[4-(trifluoromethoxy)phenyl]-4,7-dihydropyrazolo[1,5-a]pyrimidin-6-yl]methanone
SMILESCC1=C(C(=O)N2CCN(c3ccc(F)cc3)CC2)C(c2ccc(OC(F)(F)F)cc2)n2nccc2N1
InChIInChI=1S/C25H23F4N5O2/c1-16-22(24(35)33-14-12-32(13-15-33)19-6-4-18(26)5-7-19)23(34-21(31-16)10-11-30-34)17-2-8-20(9-3-17)36-25(27,28)29/h2-11,23,31H,12-15H2,1H3
InChIKeyKMBVUGWSWVIRNM-UHFFFAOYSA-N
MW501.48 g/mol
LogP4.56
Rot. Bonds4

About [4-(4-fluorophenyl)piperazin-1-yl]-[5-methyl-7-[4-(trifluoromethoxy)phenyl]-4,7-dihydropyrazolo[1,5-a]pyrimidin-6-yl]methanone

[4-(4-fluorophenyl)piperazin-1-yl]-[5-methyl-7-[4-(trifluoromethoxy)phenyl]-4,7-dihydropyrazolo[1,5-a]pyrimidin-6-yl]methanone (PubChem CID 135844027) has the molecular formula C25H23F4N5O2 and a molecular weight of 501.48 g/mol. Its IUPAC name is [4-(4-fluorophenyl)piperazin-1-yl]-[5-methyl-7-[4-(trifluoromethoxy)phenyl]-4,7-dihydropyrazolo[1,5-a]pyrimidin-6-yl]methanone.

Molecular Properties

Compound Name[4-(4-fluorophenyl)piperazin-1-yl]-[5-methyl-7-[4-(trifluoromethoxy)phenyl]-4,7-dihydropyrazolo[1,5-a]pyrimidin-6-yl]methanone
PubChem CID135844027
Molecular FormulaC25H23F4N5O2
Molecular Weight501.48 g/mol
Exact Mass501.18
IUPAC Name[4-(4-fluorophenyl)piperazin-1-yl]-[5-methyl-7-[4-(trifluoromethoxy)phenyl]-4,7-dihydropyrazolo[1,5-a]pyrimidin-6-yl]methanone
SMILESCC1=C(C(=O)N2CCN(c3ccc(F)cc3)CC2)C(c2ccc(OC(F)(F)F)cc2)n2nccc2N1
InChIInChI=1S/C25H23F4N5O2/c1-16-22(24(35)33-14-12-32(13-15-33)19-6-4-18(26)5-7-19)23(34-21(31-16)10-11-30-34)17-2-8-20(9-3-17)36-25(27,28)29/h2-11,23,31H,12-15H2,1H3
InChIKeyKMBVUGWSWVIRNM-UHFFFAOYSA-N
XLogP4.56
TPSA62.63 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500501.48
LogP ≤ 54.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

[(7R)-7-(3,4-dichlorophenyl)-5-methyl-4,7-dihydropyrazolo[1,5-a]pyrimidin-6-yl]-[4-(4-fluorophenyl)piperazin-1-yl]methanone
CID 135960824
[7-(3,4-dichlorophenyl)-5-methyl-4,7-dihydropyrazolo[1,5-a]pyrimidin-6-yl]-[4-[4-(trifluoromethyl)phenyl]piperazin-1-yl]methanone
CID 135843863
[4-(4-fluorophenyl)piperazin-1-yl]-[7-(furan-2-yl)-5-methyl-4,7-dihydropyrazolo[1,5-a]pyrimidin-6-yl]methanone
CID 135844004
[4-(4-fluorophenyl)piperazin-1-yl]-(5-methyl-7-quinolin-4-yl-4,7-dihydropyrazolo[1,5-a]pyrimidin-6-yl)methanone
CID 135844026
[4-(4-fluorophenyl)piperazin-1-yl]-[5-methyl-7-(2-nitrophenyl)-4,7-dihydropyrazolo[1,5-a]pyrimidin-6-yl]methanone
CID 135844011
[7-(3,4-dichlorophenyl)-2,5-dimethyl-4,7-dihydropyrazolo[1,5-a]pyrimidin-6-yl]-[4-(4-fluorophenyl)piperazin-1-yl]methanone
CID 135528474
[(7R)-7-(3,4-dichlorophenyl)-2,5-dimethyl-4,7-dihydropyrazolo[1,5-a]pyrimidin-6-yl]-[4-(4-fluorophenyl)piperazin-1-yl]methanone
CID 135450119
[5-cyclohexyl-7-(3,4-dichlorophenyl)-4,7-dihydropyrazolo[1,5-a]pyrimidin-6-yl]-[4-(4-fluorophenyl)piperazin-1-yl]methanone
CID 135843686
[4-(4-fluorophenyl)-1,4-diazepan-1-yl]-[4-(trifluoromethoxy)phenyl]methanone
CID 87029924
[7-(4-methoxyphenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]-(4-phenylpiperazin-1-yl)methanone
CID 4973092
[(7S)-7-(4-methoxyphenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]-(4-phenylpiperazin-1-yl)methanone
CID 137090300
[4-(4-fluorophenyl)piperazin-1-yl]-[2-[4-(trifluoromethoxy)phenyl]tetrazol-5-yl]methanone
CID 71791623

Frequently Asked Questions

What is the IUPAC name of [4-(4-fluorophenyl)piperazin-1-yl]-[5-methyl-7-[4-(trifluoromethoxy)phenyl]-4,7-dihydropyrazolo[1,5-a]pyrimidin-6-yl]methanone?
The IUPAC name of [4-(4-fluorophenyl)piperazin-1-yl]-[5-methyl-7-[4-(trifluoromethoxy)phenyl]-4,7-dihydropyrazolo[1,5-a]pyrimidin-6-yl]methanone (CID 135844027) is [4-(4-fluorophenyl)piperazin-1-yl]-[5-methyl-7-[4-(trifluoromethoxy)phenyl]-4,7-dihydropyrazolo[1,5-a]pyrimidin-6-yl]methanone.
What is the SMILES notation for [4-(4-fluorophenyl)piperazin-1-yl]-[5-methyl-7-[4-(trifluoromethoxy)phenyl]-4,7-dihydropyrazolo[1,5-a]pyrimidin-6-yl]methanone?
The canonical SMILES for [4-(4-fluorophenyl)piperazin-1-yl]-[5-methyl-7-[4-(trifluoromethoxy)phenyl]-4,7-dihydropyrazolo[1,5-a]pyrimidin-6-yl]methanone is CC1=C(C(=O)N2CCN(c3ccc(F)cc3)CC2)C(c2ccc(OC(F)(F)F)cc2)n2nccc2N1.
What is the InChIKey of [4-(4-fluorophenyl)piperazin-1-yl]-[5-methyl-7-[4-(trifluoromethoxy)phenyl]-4,7-dihydropyrazolo[1,5-a]pyrimidin-6-yl]methanone?
The InChIKey is KMBVUGWSWVIRNM-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H23F4N5O2/c1-16-22(24(35)33-14-12-32(13-15-33)19-6-4-18(26)5-7-19)23(34-21(31-16)10-11-30-34)17-2-8-20(9-3-17)36-25(27,28)29/h2-11,23,31H,12-15H2,1H3.
What are the key properties of [4-(4-fluorophenyl)piperazin-1-yl]-[5-methyl-7-[4-(trifluoromethoxy)phenyl]-4,7-dihydropyrazolo[1,5-a]pyrimidin-6-yl]methanone?
[4-(4-fluorophenyl)piperazin-1-yl]-[5-methyl-7-[4-(trifluoromethoxy)phenyl]-4,7-dihydropyrazolo[1,5-a]pyrimidin-6-yl]methanone has a molecular weight of 501.48 g/mol, XLogP of 4.56, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(4-fluorophenyl)piperazin-1-yl]-[5-methyl-7-[4-(trifluoromethoxy)phenyl]-4,7-dihydropyrazolo[1,5-a]pyrimidin-6-yl]methanone is sourced from PubChem (CID 135844027), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).