[2-tert-butyl-7-(3-fluorophenyl)pyrazolo[1,5-a]pyrimidin-5-yl]-(3,4-dihydro-1H-isoquinolin-2-yl)methanone

C26H25FN4O — CID 42877259

IUPAC[2-tert-butyl-7-(3-fluorophenyl)pyrazolo[1,5-a]pyrimidin-5-yl]-(3,4-dihydro-1H-isoquinolin-2-yl)methanone
SMILESCC(C)(C)c1cc2nc(C(=O)N3CCc4ccccc4C3)cc(-c3cccc(F)c3)n2n1
InChIInChI=1S/C26H25FN4O/c1-26(2,3)23-15-24-28-21(14-22(31(24)29-23)18-9-6-10-20(27)13-18)25(32)30-12-11-17-7-4-5-8-19(17)16-30/h4-10,13-15H,11-12,16H2,1-3H3
InChIKeyBSEQVJKIBLPCHI-UHFFFAOYSA-N
MW428.51 g/mol
LogP5.03
Rot. Bonds2

About [2-tert-butyl-7-(3-fluorophenyl)pyrazolo[1,5-a]pyrimidin-5-yl]-(3,4-dihydro-1H-isoquinolin-2-yl)methanone

[2-tert-butyl-7-(3-fluorophenyl)pyrazolo[1,5-a]pyrimidin-5-yl]-(3,4-dihydro-1H-isoquinolin-2-yl)methanone (PubChem CID 42877259) has the molecular formula C26H25FN4O and a molecular weight of 428.51 g/mol. Its IUPAC name is [2-tert-butyl-7-(3-fluorophenyl)pyrazolo[1,5-a]pyrimidin-5-yl]-(3,4-dihydro-1H-isoquinolin-2-yl)methanone.

Molecular Properties

Compound Name[2-tert-butyl-7-(3-fluorophenyl)pyrazolo[1,5-a]pyrimidin-5-yl]-(3,4-dihydro-1H-isoquinolin-2-yl)methanone
PubChem CID42877259
Molecular FormulaC26H25FN4O
Molecular Weight428.51 g/mol
Exact Mass428.20
IUPAC Name[2-tert-butyl-7-(3-fluorophenyl)pyrazolo[1,5-a]pyrimidin-5-yl]-(3,4-dihydro-1H-isoquinolin-2-yl)methanone
SMILESCC(C)(C)c1cc2nc(C(=O)N3CCc4ccccc4C3)cc(-c3cccc(F)c3)n2n1
InChIInChI=1S/C26H25FN4O/c1-26(2,3)23-15-24-28-21(14-22(31(24)29-23)18-9-6-10-20(27)13-18)25(32)30-12-11-17-7-4-5-8-19(17)16-30/h4-10,13-15H,11-12,16H2,1-3H3
InChIKeyBSEQVJKIBLPCHI-UHFFFAOYSA-N
XLogP5.03
TPSA50.50 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500428.51
LogP ≤ 55.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

[2-tert-butyl-5-(4-fluorophenyl)pyrazolo[1,5-a]pyrimidin-7-yl]-(3,4-dihydro-1H-isoquinolin-2-yl)methanone
CID 46079869
2-tert-butyl-N-cyclohexyl-7-(3-fluorophenyl)pyrazolo[1,5-a]pyrimidine-5-carboxamide
CID 42877236
[2-tert-butyl-7-(3-methoxyphenyl)pyrazolo[1,5-a]pyrimidin-5-yl]-pyrrolidin-1-ylmethanone
CID 42877209
2-tert-butyl-7-(3-fluorophenyl)-N-(2-oxoazepan-3-yl)pyrazolo[1,5-a]pyrimidine-5-carboxamide
CID 46170341
3,4-dihydro-1H-isoquinolin-2-yl-[5-phenyl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-2-yl]methanone
CID 1219631
[2-tert-butyl-7-(3-methoxyphenyl)pyrazolo[1,5-a]pyrimidin-5-yl]-[4-(3-chlorophenyl)piperazin-1-yl]methanone
CID 46170321
[6-(2,6-difluoroanilino)-2-methylpyrimidin-4-yl]-(3,4-dihydro-1H-isoquinolin-2-yl)methanone
CID 109371759
[2-tert-butyl-7-(2-fluorophenyl)pyrazolo[1,5-a]pyrimidin-5-yl]-(2,6-dimethylmorpholin-4-yl)methanone
CID 42877208
3,4-dihydro-1H-isoquinolin-2-yl-[6-(ethylamino)-2-pyridinyl]methanone
CID 62238754
[6-(3,4-dihydro-1H-isoquinoline-2-carbonyl)-2-pyridinyl]-(4-methylpiperazin-1-yl)methanone
CID 109096664
[2-tert-butyl-7-(2-fluorophenyl)pyrazolo[1,5-a]pyrimidin-5-yl]-[4-(2-methoxyphenyl)piperazin-1-yl]methanone
CID 46079513
1-[4-(2-tert-butyl-5-phenylpyrazolo[1,5-a]pyrimidine-7-carbonyl)piperazin-1-yl]ethanone
CID 46079833

Frequently Asked Questions

What is the IUPAC name of [2-tert-butyl-7-(3-fluorophenyl)pyrazolo[1,5-a]pyrimidin-5-yl]-(3,4-dihydro-1H-isoquinolin-2-yl)methanone?
The IUPAC name of [2-tert-butyl-7-(3-fluorophenyl)pyrazolo[1,5-a]pyrimidin-5-yl]-(3,4-dihydro-1H-isoquinolin-2-yl)methanone (CID 42877259) is [2-tert-butyl-7-(3-fluorophenyl)pyrazolo[1,5-a]pyrimidin-5-yl]-(3,4-dihydro-1H-isoquinolin-2-yl)methanone.
What is the SMILES notation for [2-tert-butyl-7-(3-fluorophenyl)pyrazolo[1,5-a]pyrimidin-5-yl]-(3,4-dihydro-1H-isoquinolin-2-yl)methanone?
The canonical SMILES for [2-tert-butyl-7-(3-fluorophenyl)pyrazolo[1,5-a]pyrimidin-5-yl]-(3,4-dihydro-1H-isoquinolin-2-yl)methanone is CC(C)(C)c1cc2nc(C(=O)N3CCc4ccccc4C3)cc(-c3cccc(F)c3)n2n1.
What is the InChIKey of [2-tert-butyl-7-(3-fluorophenyl)pyrazolo[1,5-a]pyrimidin-5-yl]-(3,4-dihydro-1H-isoquinolin-2-yl)methanone?
The InChIKey is BSEQVJKIBLPCHI-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H25FN4O/c1-26(2,3)23-15-24-28-21(14-22(31(24)29-23)18-9-6-10-20(27)13-18)25(32)30-12-11-17-7-4-5-8-19(17)16-30/h4-10,13-15H,11-12,16H2,1-3H3.
What are the key properties of [2-tert-butyl-7-(3-fluorophenyl)pyrazolo[1,5-a]pyrimidin-5-yl]-(3,4-dihydro-1H-isoquinolin-2-yl)methanone?
[2-tert-butyl-7-(3-fluorophenyl)pyrazolo[1,5-a]pyrimidin-5-yl]-(3,4-dihydro-1H-isoquinolin-2-yl)methanone has a molecular weight of 428.51 g/mol, XLogP of 5.03, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-tert-butyl-7-(3-fluorophenyl)pyrazolo[1,5-a]pyrimidin-5-yl]-(3,4-dihydro-1H-isoquinolin-2-yl)methanone is sourced from PubChem (CID 42877259), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).