1-(4-tert-butylphenyl)-2-[7-(2,4-dimethoxyphenyl)pyrazolo[1,5-a]pyrimidin-5-yl]ethanone

C26H27N3O3 — CID 58207283

IUPAC1-(4-tert-butylphenyl)-2-[7-(2,4-dimethoxyphenyl)pyrazolo[1,5-a]pyrimidin-5-yl]ethanone
SMILESCOc1ccc(-c2cc(CC(=O)c3ccc(C(C)(C)C)cc3)nc3ccnn23)c(OC)c1
InChIInChI=1S/C26H27N3O3/c1-26(2,3)18-8-6-17(7-9-18)23(30)15-19-14-22(29-25(28-19)12-13-27-29)21-11-10-20(31-4)16-24(21)32-5/h6-14,16H,15H2,1-5H3
InChIKeyHRNLBRMHJDGQSK-UHFFFAOYSA-N
MW429.52 g/mol
LogP5.14
Rot. Bonds6

About 1-(4-tert-butylphenyl)-2-[7-(2,4-dimethoxyphenyl)pyrazolo[1,5-a]pyrimidin-5-yl]ethanone

1-(4-tert-butylphenyl)-2-[7-(2,4-dimethoxyphenyl)pyrazolo[1,5-a]pyrimidin-5-yl]ethanone (PubChem CID 58207283) has the molecular formula C26H27N3O3 and a molecular weight of 429.52 g/mol. Its IUPAC name is 1-(4-tert-butylphenyl)-2-[7-(2,4-dimethoxyphenyl)pyrazolo[1,5-a]pyrimidin-5-yl]ethanone.

Molecular Properties

Compound Name1-(4-tert-butylphenyl)-2-[7-(2,4-dimethoxyphenyl)pyrazolo[1,5-a]pyrimidin-5-yl]ethanone
PubChem CID58207283
Molecular FormulaC26H27N3O3
Molecular Weight429.52 g/mol
Exact Mass429.21
IUPAC Name1-(4-tert-butylphenyl)-2-[7-(2,4-dimethoxyphenyl)pyrazolo[1,5-a]pyrimidin-5-yl]ethanone
SMILESCOc1ccc(-c2cc(CC(=O)c3ccc(C(C)(C)C)cc3)nc3ccnn23)c(OC)c1
InChIInChI=1S/C26H27N3O3/c1-26(2,3)18-8-6-17(7-9-18)23(30)15-19-14-22(29-25(28-19)12-13-27-29)21-11-10-20(31-4)16-24(21)32-5/h6-14,16H,15H2,1-5H3
InChIKeyHRNLBRMHJDGQSK-UHFFFAOYSA-N
XLogP5.14
TPSA65.72 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500429.52
LogP ≤ 55.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

1-(4-tert-butylphenyl)-2-[7-(4-tert-butylphenyl)pyrazolo[1,5-a]pyrimidin-5-yl]ethanone
CID 58207087
1-(4-tert-butylphenyl)-2-[7-[(4-methoxyphenyl)methylamino]pyrazolo[1,5-a]pyrimidin-5-yl]ethanone
CID 58207266
1-(4-tert-butylphenyl)-2-[7-(1,2,4-triazol-1-yl)pyrazolo[1,5-a]pyrimidin-5-yl]ethanone
CID 58207043
1-(4-tert-butylphenyl)-2-[7-(pentan-3-ylamino)pyrazolo[1,5-a]pyrimidin-5-yl]ethanone
CID 58207211
2-[7-(2,3-dihydro-1-benzofuran-5-yl)pyrazolo[1,5-a]pyrimidin-5-yl]-1-[4-(2-hydroxypropan-2-yl)phenyl]ethanone
CID 58207168
[3-(2,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl 4-tert-butylbenzoate
CID 55390781
1-[4-(2-hydroxypropan-2-yl)phenyl]-2-[7-[4-(methoxymethyl)piperidin-1-yl]pyrazolo[1,5-a]pyrimidin-5-yl]ethanone
CID 58207030
4-[5-[2-[4-(2-hydroxypropan-2-yl)phenyl]-2-oxoethyl]pyrazolo[1,5-a]pyrimidin-7-yl]-1,4-diazepane-1-carbaldehyde
CID 58206908
2-[7-(cyclopropylamino)pyrazolo[1,5-a]pyrimidin-5-yl]-1-[4-(2-hydroxypropan-2-yl)phenyl]ethanone
CID 58207084
1-[4-(2-hydroxypropan-2-yl)phenyl]-2-[7-[(E)-2-phenylethenyl]pyrazolo[1,5-a]pyrimidin-5-yl]ethanone
CID 58207171
4-tert-butyl-N-[(2,4-dimethoxyphenyl)methyl]benzamide
CID 71822536
4-tert-butyl-N-[7-(6-methoxy-3-pyridinyl)pyrazolo[1,5-a]pyrimidin-5-yl]benzamide
CID 67064309

Frequently Asked Questions

What is the IUPAC name of 1-(4-tert-butylphenyl)-2-[7-(2,4-dimethoxyphenyl)pyrazolo[1,5-a]pyrimidin-5-yl]ethanone?
The IUPAC name of 1-(4-tert-butylphenyl)-2-[7-(2,4-dimethoxyphenyl)pyrazolo[1,5-a]pyrimidin-5-yl]ethanone (CID 58207283) is 1-(4-tert-butylphenyl)-2-[7-(2,4-dimethoxyphenyl)pyrazolo[1,5-a]pyrimidin-5-yl]ethanone.
What is the SMILES notation for 1-(4-tert-butylphenyl)-2-[7-(2,4-dimethoxyphenyl)pyrazolo[1,5-a]pyrimidin-5-yl]ethanone?
The canonical SMILES for 1-(4-tert-butylphenyl)-2-[7-(2,4-dimethoxyphenyl)pyrazolo[1,5-a]pyrimidin-5-yl]ethanone is COc1ccc(-c2cc(CC(=O)c3ccc(C(C)(C)C)cc3)nc3ccnn23)c(OC)c1.
What is the InChIKey of 1-(4-tert-butylphenyl)-2-[7-(2,4-dimethoxyphenyl)pyrazolo[1,5-a]pyrimidin-5-yl]ethanone?
The InChIKey is HRNLBRMHJDGQSK-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27N3O3/c1-26(2,3)18-8-6-17(7-9-18)23(30)15-19-14-22(29-25(28-19)12-13-27-29)21-11-10-20(31-4)16-24(21)32-5/h6-14,16H,15H2,1-5H3.
What are the key properties of 1-(4-tert-butylphenyl)-2-[7-(2,4-dimethoxyphenyl)pyrazolo[1,5-a]pyrimidin-5-yl]ethanone?
1-(4-tert-butylphenyl)-2-[7-(2,4-dimethoxyphenyl)pyrazolo[1,5-a]pyrimidin-5-yl]ethanone has a molecular weight of 429.52 g/mol, XLogP of 5.14, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-tert-butylphenyl)-2-[7-(2,4-dimethoxyphenyl)pyrazolo[1,5-a]pyrimidin-5-yl]ethanone is sourced from PubChem (CID 58207283), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).