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

C26H25FN4O — CID 46079869

IUPAC[2-tert-butyl-5-(4-fluorophenyl)pyrazolo[1,5-a]pyrimidin-7-yl]-(3,4-dihydro-1H-isoquinolin-2-yl)methanone
SMILESCC(C)(C)c1cc2nc(-c3ccc(F)cc3)cc(C(=O)N3CCc4ccccc4C3)n2n1
InChIInChI=1S/C26H25FN4O/c1-26(2,3)23-15-24-28-21(18-8-10-20(27)11-9-18)14-22(31(24)29-23)25(32)30-13-12-17-6-4-5-7-19(17)16-30/h4-11,14-15H,12-13,16H2,1-3H3
InChIKeyCDNMTDCFKKGDQK-UHFFFAOYSA-N
MW428.51 g/mol
LogP5.03
Rot. Bonds2

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

[2-tert-butyl-5-(4-fluorophenyl)pyrazolo[1,5-a]pyrimidin-7-yl]-(3,4-dihydro-1H-isoquinolin-2-yl)methanone (PubChem CID 46079869) has the molecular formula C26H25FN4O and a molecular weight of 428.51 g/mol. Its IUPAC name is [2-tert-butyl-5-(4-fluorophenyl)pyrazolo[1,5-a]pyrimidin-7-yl]-(3,4-dihydro-1H-isoquinolin-2-yl)methanone.

Molecular Properties

Compound Name[2-tert-butyl-5-(4-fluorophenyl)pyrazolo[1,5-a]pyrimidin-7-yl]-(3,4-dihydro-1H-isoquinolin-2-yl)methanone
PubChem CID46079869
Molecular FormulaC26H25FN4O
Molecular Weight428.51 g/mol
Exact Mass428.20
IUPAC Name[2-tert-butyl-5-(4-fluorophenyl)pyrazolo[1,5-a]pyrimidin-7-yl]-(3,4-dihydro-1H-isoquinolin-2-yl)methanone
SMILESCC(C)(C)c1cc2nc(-c3ccc(F)cc3)cc(C(=O)N3CCc4ccccc4C3)n2n1
InChIInChI=1S/C26H25FN4O/c1-26(2,3)23-15-24-28-21(18-8-10-20(27)11-9-18)14-22(31(24)29-23)25(32)30-13-12-17-6-4-5-7-19(17)16-30/h4-11,14-15H,12-13,16H2,1-3H3
InChIKeyCDNMTDCFKKGDQK-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-7-(3-fluorophenyl)pyrazolo[1,5-a]pyrimidin-5-yl]-(3,4-dihydro-1H-isoquinolin-2-yl)methanone
CID 42877259
3,4-dihydro-1H-isoquinolin-2-yl-[5-phenyl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-2-yl]methanone
CID 1219631
N-benzyl-2-tert-butyl-5-(4-fluorophenyl)-N-(2-pyrrolidin-1-ylethyl)pyrazolo[1,5-a]pyrimidine-7-carboxamide
CID 118175250
[2-tert-butyl-5-(4-methylphenyl)pyrazolo[1,5-a]pyrimidin-7-yl]-[4-(4-nitrophenyl)piperazin-1-yl]methanone
CID 42877466
3,4-dihydro-1H-isoquinolin-2-yl-(2-methylpyrazolo[1,5-a]pyrimidin-7-yl)methanone
CID 84575628
3,4-dihydro-1H-isoquinolin-2-yl-(5-methyl-1H-pyrazol-3-yl)methanone
CID 20918269
(4-benzylpiperazin-1-yl)-[2-tert-butyl-5-(3-methoxyphenyl)pyrazolo[1,5-a]pyrimidin-7-yl]methanone
CID 46079983
[3-(2-chlorophenyl)-1-(4-fluorophenyl)pyrazol-5-yl]-(3,4-dihydro-1H-isoquinolin-2-yl)methanone
CID 5026925
[2-tert-butyl-5-(3-methoxyphenyl)pyrazolo[1,5-a]pyrimidin-7-yl]-[4-(2-ethoxyphenyl)piperazin-1-yl]methanone
CID 46079997
3,4-dihydro-1H-isoquinolin-2-yl-[1-(3-methylphenyl)-3-phenylpyrazol-5-yl]methanone
CID 42758347
N-ethoxy-5-(4-fluorophenyl)-2-phenylpyrazolo[1,5-a]pyrimidine-7-carboxamide
CID 42877528
3,4-dihydro-1H-isoquinolin-2-yl-[1-(4-fluorophenyl)-3-(furan-2-yl)pyrazol-5-yl]methanone
CID 1053447

Frequently Asked Questions

What is the IUPAC name of [2-tert-butyl-5-(4-fluorophenyl)pyrazolo[1,5-a]pyrimidin-7-yl]-(3,4-dihydro-1H-isoquinolin-2-yl)methanone?
The IUPAC name of [2-tert-butyl-5-(4-fluorophenyl)pyrazolo[1,5-a]pyrimidin-7-yl]-(3,4-dihydro-1H-isoquinolin-2-yl)methanone (CID 46079869) is [2-tert-butyl-5-(4-fluorophenyl)pyrazolo[1,5-a]pyrimidin-7-yl]-(3,4-dihydro-1H-isoquinolin-2-yl)methanone.
What is the SMILES notation for [2-tert-butyl-5-(4-fluorophenyl)pyrazolo[1,5-a]pyrimidin-7-yl]-(3,4-dihydro-1H-isoquinolin-2-yl)methanone?
The canonical SMILES for [2-tert-butyl-5-(4-fluorophenyl)pyrazolo[1,5-a]pyrimidin-7-yl]-(3,4-dihydro-1H-isoquinolin-2-yl)methanone is CC(C)(C)c1cc2nc(-c3ccc(F)cc3)cc(C(=O)N3CCc4ccccc4C3)n2n1.
What is the InChIKey of [2-tert-butyl-5-(4-fluorophenyl)pyrazolo[1,5-a]pyrimidin-7-yl]-(3,4-dihydro-1H-isoquinolin-2-yl)methanone?
The InChIKey is CDNMTDCFKKGDQK-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H25FN4O/c1-26(2,3)23-15-24-28-21(18-8-10-20(27)11-9-18)14-22(31(24)29-23)25(32)30-13-12-17-6-4-5-7-19(17)16-30/h4-11,14-15H,12-13,16H2,1-3H3.
What are the key properties of [2-tert-butyl-5-(4-fluorophenyl)pyrazolo[1,5-a]pyrimidin-7-yl]-(3,4-dihydro-1H-isoquinolin-2-yl)methanone?
[2-tert-butyl-5-(4-fluorophenyl)pyrazolo[1,5-a]pyrimidin-7-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-5-(4-fluorophenyl)pyrazolo[1,5-a]pyrimidin-7-yl]-(3,4-dihydro-1H-isoquinolin-2-yl)methanone is sourced from PubChem (CID 46079869), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).