[4-(4-fluorophenyl)piperazin-1-yl]-[5-methyl-7-(3-methyl-1-benzothiophen-2-yl)-4,7-dihydropyrazolo[1,5-a]pyrimidin-6-yl]methanone

C27H26FN5OS — CID 135844017

IUPAC[4-(4-fluorophenyl)piperazin-1-yl]-[5-methyl-7-(3-methyl-1-benzothiophen-2-yl)-4,7-dihydropyrazolo[1,5-a]pyrimidin-6-yl]methanone
SMILESCC1=C(C(=O)N2CCN(c3ccc(F)cc3)CC2)C(c2sc3ccccc3c2C)n2nccc2N1
InChIInChI=1S/C27H26FN5OS/c1-17-21-5-3-4-6-22(21)35-26(17)25-24(18(2)30-23-11-12-29-33(23)25)27(34)32-15-13-31(14-16-32)20-9-7-19(28)8-10-20/h3-12,25,30H,13-16H2,1-2H3
InChIKeyDOGXONTVTLEJHS-UHFFFAOYSA-N
MW487.60 g/mol
LogP5.18
Rot. Bonds3

About [4-(4-fluorophenyl)piperazin-1-yl]-[5-methyl-7-(3-methyl-1-benzothiophen-2-yl)-4,7-dihydropyrazolo[1,5-a]pyrimidin-6-yl]methanone

[4-(4-fluorophenyl)piperazin-1-yl]-[5-methyl-7-(3-methyl-1-benzothiophen-2-yl)-4,7-dihydropyrazolo[1,5-a]pyrimidin-6-yl]methanone (PubChem CID 135844017) has the molecular formula C27H26FN5OS and a molecular weight of 487.60 g/mol. Its IUPAC name is [4-(4-fluorophenyl)piperazin-1-yl]-[5-methyl-7-(3-methyl-1-benzothiophen-2-yl)-4,7-dihydropyrazolo[1,5-a]pyrimidin-6-yl]methanone.

Molecular Properties

Compound Name[4-(4-fluorophenyl)piperazin-1-yl]-[5-methyl-7-(3-methyl-1-benzothiophen-2-yl)-4,7-dihydropyrazolo[1,5-a]pyrimidin-6-yl]methanone
PubChem CID135844017
Molecular FormulaC27H26FN5OS
Molecular Weight487.60 g/mol
Exact Mass487.18
IUPAC Name[4-(4-fluorophenyl)piperazin-1-yl]-[5-methyl-7-(3-methyl-1-benzothiophen-2-yl)-4,7-dihydropyrazolo[1,5-a]pyrimidin-6-yl]methanone
SMILESCC1=C(C(=O)N2CCN(c3ccc(F)cc3)CC2)C(c2sc3ccccc3c2C)n2nccc2N1
InChIInChI=1S/C27H26FN5OS/c1-17-21-5-3-4-6-22(21)35-26(17)25-24(18(2)30-23-11-12-29-33(23)25)27(34)32-15-13-31(14-16-32)20-9-7-19(28)8-10-20/h3-12,25,30H,13-16H2,1-2H3
InChIKeyDOGXONTVTLEJHS-UHFFFAOYSA-N
XLogP5.18
TPSA53.40 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500487.60
LogP ≤ 55.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

N-(6-Fluoro-2-Methyl-3-{5-[(5-Methyl-4,5,6,7-Tetrahydropyrazolo[1,5-A]pyrazin-2-Yl)amino]-6-Oxo-1,6-Dihydropyridazin-3-Yl}phenyl)-1-Benzothiophene-2-Carboxamide
CID 58540422
N-[2,6-difluoro-3-[5-[(5-methyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-2-yl)amino]-6-oxo-1H-pyridazin-3-yl]phenyl]-1-benzothiophene-2-carboxamide
CID 58540134
N-[2-fluoro-5-[5-[(5-methyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-2-yl)amino]-6-oxo-1H-pyridazin-3-yl]phenyl]-1-benzothiophene-2-carboxamide
CID 46222818
N-[2-fluoro-6-methyl-3-[5-[(5-methyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-2-yl)amino]-6-oxo-1H-pyridazin-3-yl]phenyl]-1-benzothiophene-2-carboxamide
CID 58540036
[4-(4-Fluorophenyl)piperazin-1-yl]-[5-methyl-7-(3-methylphenyl)-4,7-dihydropyrazolo[1,5-a]pyrimidin-6-yl]methanone
CID 135453443
[7-(3,4-Dimethylphenyl)-5-methyl-4,7-dihydropyrazolo[1,5-a]pyrimidin-6-yl]-[4-(4-fluorophenyl)piperazin-1-yl]methanone
CID 135843966
[7-(3,5-Dimethylphenyl)-5-methyl-4,7-dihydropyrazolo[1,5-a]pyrimidin-6-yl]-[4-(4-fluorophenyl)piperazin-1-yl]methanone
CID 135843968
[7-(5-Chlorothiophen-2-yl)-5-methyl-4,7-dihydropyrazolo[1,5-a]pyrimidin-6-yl]-[4-(4-fluorophenyl)piperazin-1-yl]methanone
CID 135843976
[4-(4-Fluorophenyl)piperazin-1-yl]-[5-methyl-7-(2-methylphenyl)-4,7-dihydropyrazolo[1,5-a]pyrimidin-6-yl]methanone
CID 135433142
[4-(4-Fluorophenyl)piperazin-1-yl]-(5-methyl-7-phenyl-4,7-dihydropyrazolo[1,5-a]pyrimidin-6-yl)methanone
CID 135449971
[4-(4-Fluorophenyl)piperazin-1-yl]-(5-methyl-7-thiophen-2-yl-4,7-dihydropyrazolo[1,5-a]pyrimidin-6-yl)methanone
CID 135844014
[4-(4-Fluorophenyl)piperazin-1-yl]-[5-methyl-7-(3-methylthiophen-2-yl)-4,7-dihydropyrazolo[1,5-a]pyrimidin-6-yl]methanone
CID 135844015

Frequently Asked Questions

What is the IUPAC name of [4-(4-fluorophenyl)piperazin-1-yl]-[5-methyl-7-(3-methyl-1-benzothiophen-2-yl)-4,7-dihydropyrazolo[1,5-a]pyrimidin-6-yl]methanone?
The IUPAC name of [4-(4-fluorophenyl)piperazin-1-yl]-[5-methyl-7-(3-methyl-1-benzothiophen-2-yl)-4,7-dihydropyrazolo[1,5-a]pyrimidin-6-yl]methanone (CID 135844017) is [4-(4-fluorophenyl)piperazin-1-yl]-[5-methyl-7-(3-methyl-1-benzothiophen-2-yl)-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-(3-methyl-1-benzothiophen-2-yl)-4,7-dihydropyrazolo[1,5-a]pyrimidin-6-yl]methanone?
The canonical SMILES for [4-(4-fluorophenyl)piperazin-1-yl]-[5-methyl-7-(3-methyl-1-benzothiophen-2-yl)-4,7-dihydropyrazolo[1,5-a]pyrimidin-6-yl]methanone is CC1=C(C(=O)N2CCN(c3ccc(F)cc3)CC2)C(c2sc3ccccc3c2C)n2nccc2N1.
What is the InChIKey of [4-(4-fluorophenyl)piperazin-1-yl]-[5-methyl-7-(3-methyl-1-benzothiophen-2-yl)-4,7-dihydropyrazolo[1,5-a]pyrimidin-6-yl]methanone?
The InChIKey is DOGXONTVTLEJHS-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H26FN5OS/c1-17-21-5-3-4-6-22(21)35-26(17)25-24(18(2)30-23-11-12-29-33(23)25)27(34)32-15-13-31(14-16-32)20-9-7-19(28)8-10-20/h3-12,25,30H,13-16H2,1-2H3.
What are the key properties of [4-(4-fluorophenyl)piperazin-1-yl]-[5-methyl-7-(3-methyl-1-benzothiophen-2-yl)-4,7-dihydropyrazolo[1,5-a]pyrimidin-6-yl]methanone?
[4-(4-fluorophenyl)piperazin-1-yl]-[5-methyl-7-(3-methyl-1-benzothiophen-2-yl)-4,7-dihydropyrazolo[1,5-a]pyrimidin-6-yl]methanone has a molecular weight of 487.60 g/mol, XLogP of 5.18, 3 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-(3-methyl-1-benzothiophen-2-yl)-4,7-dihydropyrazolo[1,5-a]pyrimidin-6-yl]methanone is sourced from PubChem (CID 135844017), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).