4-(4-acetylphenyl)-1-[7-(3,4-dimethoxyphenyl)pyrazolo[1,5-a]pyrimidin-2-yl]-2,3-dimethylbutan-1-one

C28H29N3O4 — CID 163264168

IUPAC4-(4-acetylphenyl)-1-[7-(3,4-dimethoxyphenyl)pyrazolo[1,5-a]pyrimidin-2-yl]-2,3-dimethylbutan-1-one
SMILESCOc1ccc(-c2ccnc3cc(C(=O)C(C)C(C)Cc4ccc(C(C)=O)cc4)nn23)cc1OC
InChIInChI=1S/C28H29N3O4/c1-17(14-20-6-8-21(9-7-20)19(3)32)18(2)28(33)23-16-27-29-13-12-24(31(27)30-23)22-10-11-25(34-4)26(15-22)35-5/h6-13,15-18H,14H2,1-5H3
InChIKeyYGQJHEWBBLGABV-UHFFFAOYSA-N
MW471.56 g/mol
LogP5.31
Rot. Bonds9

About 4-(4-acetylphenyl)-1-[7-(3,4-dimethoxyphenyl)pyrazolo[1,5-a]pyrimidin-2-yl]-2,3-dimethylbutan-1-one

4-(4-acetylphenyl)-1-[7-(3,4-dimethoxyphenyl)pyrazolo[1,5-a]pyrimidin-2-yl]-2,3-dimethylbutan-1-one (PubChem CID 163264168) has the molecular formula C28H29N3O4 and a molecular weight of 471.56 g/mol. Its IUPAC name is 4-(4-acetylphenyl)-1-[7-(3,4-dimethoxyphenyl)pyrazolo[1,5-a]pyrimidin-2-yl]-2,3-dimethylbutan-1-one.

Molecular Properties

Compound Name4-(4-acetylphenyl)-1-[7-(3,4-dimethoxyphenyl)pyrazolo[1,5-a]pyrimidin-2-yl]-2,3-dimethylbutan-1-one
PubChem CID163264168
Molecular FormulaC28H29N3O4
Molecular Weight471.56 g/mol
Exact Mass471.22
IUPAC Name4-(4-acetylphenyl)-1-[7-(3,4-dimethoxyphenyl)pyrazolo[1,5-a]pyrimidin-2-yl]-2,3-dimethylbutan-1-one
SMILESCOc1ccc(-c2ccnc3cc(C(=O)C(C)C(C)Cc4ccc(C(C)=O)cc4)nn23)cc1OC
InChIInChI=1S/C28H29N3O4/c1-17(14-20-6-8-21(9-7-20)19(3)32)18(2)28(33)23-16-27-29-13-12-24(31(27)30-23)22-10-11-25(34-4)26(15-22)35-5/h6-13,15-18H,14H2,1-5H3
InChIKeyYGQJHEWBBLGABV-UHFFFAOYSA-N
XLogP5.31
TPSA82.79 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500471.56
LogP ≤ 55.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

1-[7-(4-methoxy-3-methylphenyl)pyrazolo[1,5-a]pyrimidin-2-yl]-2-methyl-4-(4-methylphenyl)butan-1-one
CID 163264409
(2S)-2-[[4-[[7-(3,4-dimethoxyphenyl)pyrazolo[1,5-a]pyrimidine-2-carbonyl]amino]benzoyl]amino]-3-phenylpropanoic acid
CID 167035853
methyl (2S)-2-[[4-[[7-(3,4-dimethoxyphenyl)pyrazolo[1,5-a]pyrimidine-2-carbonyl]amino]benzoyl]amino]-3-methylbutanoate
CID 167400714
7-(3,4-dimethoxyphenyl)-N-pyridin-3-ylpyrazolo[1,5-a]pyrimidine-2-carboxamide
CID 167400667
4-[4-[[7-(3,4-dimethoxyphenyl)pyrazolo[1,5-a]pyrimidin-2-yl]amino]-4-oxobutyl]benzoic acid
CID 163264656
ethyl 4-[7-(3,4-dimethoxyphenyl)pyrazolo[1,5-a]pyrimidine-2-carbonyl]piperazine-1-carboxylate
CID 167400984
2-aminopentan-3-one;1-[7-(3,4-dimethoxyphenyl)pyrazolo[1,5-a]pyrimidin-2-yl]butan-1-one;1,4-xylene
CID 163264738
N-(3-chloro-4-methoxyphenyl)-7-(3,4-dimethoxyphenyl)pyrazolo[1,5-a]pyrimidine-2-carboxamide
CID 50751543
3-[[7-(3,4-dimethoxyphenyl)pyrazolo[1,5-a]pyrimidine-2-carbonyl]amino]benzoic acid
CID 167035775
methyl 3-[[7-(3,4-dimethoxyphenyl)pyrazolo[1,5-a]pyrimidine-2-carbonyl]amino]benzoate
CID 167400639
1-[7-(3,4-dimethoxyphenyl)pyrazolo[1,5-a]pyrimidine-2-carbonyl]-2,3-dihydroindole-6-carboxylic acid
CID 167400834
ethyl 2-[[4-[[7-(3,4-dimethoxyphenyl)pyrazolo[1,5-a]pyrimidine-2-carbonyl]amino]benzoyl]amino]acetate
CID 163264240

Frequently Asked Questions

What is the IUPAC name of 4-(4-acetylphenyl)-1-[7-(3,4-dimethoxyphenyl)pyrazolo[1,5-a]pyrimidin-2-yl]-2,3-dimethylbutan-1-one?
The IUPAC name of 4-(4-acetylphenyl)-1-[7-(3,4-dimethoxyphenyl)pyrazolo[1,5-a]pyrimidin-2-yl]-2,3-dimethylbutan-1-one (CID 163264168) is 4-(4-acetylphenyl)-1-[7-(3,4-dimethoxyphenyl)pyrazolo[1,5-a]pyrimidin-2-yl]-2,3-dimethylbutan-1-one.
What is the SMILES notation for 4-(4-acetylphenyl)-1-[7-(3,4-dimethoxyphenyl)pyrazolo[1,5-a]pyrimidin-2-yl]-2,3-dimethylbutan-1-one?
The canonical SMILES for 4-(4-acetylphenyl)-1-[7-(3,4-dimethoxyphenyl)pyrazolo[1,5-a]pyrimidin-2-yl]-2,3-dimethylbutan-1-one is COc1ccc(-c2ccnc3cc(C(=O)C(C)C(C)Cc4ccc(C(C)=O)cc4)nn23)cc1OC.
What is the InChIKey of 4-(4-acetylphenyl)-1-[7-(3,4-dimethoxyphenyl)pyrazolo[1,5-a]pyrimidin-2-yl]-2,3-dimethylbutan-1-one?
The InChIKey is YGQJHEWBBLGABV-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H29N3O4/c1-17(14-20-6-8-21(9-7-20)19(3)32)18(2)28(33)23-16-27-29-13-12-24(31(27)30-23)22-10-11-25(34-4)26(15-22)35-5/h6-13,15-18H,14H2,1-5H3.
What are the key properties of 4-(4-acetylphenyl)-1-[7-(3,4-dimethoxyphenyl)pyrazolo[1,5-a]pyrimidin-2-yl]-2,3-dimethylbutan-1-one?
4-(4-acetylphenyl)-1-[7-(3,4-dimethoxyphenyl)pyrazolo[1,5-a]pyrimidin-2-yl]-2,3-dimethylbutan-1-one has a molecular weight of 471.56 g/mol, XLogP of 5.31, 9 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-acetylphenyl)-1-[7-(3,4-dimethoxyphenyl)pyrazolo[1,5-a]pyrimidin-2-yl]-2,3-dimethylbutan-1-one is sourced from PubChem (CID 163264168), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).