3-[2-(4-chlorophenyl)-5,7-dimethylpyrazolo[1,5-a]pyrimidin-6-yl]-N-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]propanamide

C27H27ClN4O3 — CID 15945552

IUPAC3-[2-(4-chlorophenyl)-5,7-dimethylpyrazolo[1,5-a]pyrimidin-6-yl]-N-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]propanamide
SMILESCc1nc2cc(-c3ccc(Cl)cc3)nn2c(C)c1CCC(=O)NC(C)c1ccc2c(c1)OCCO2
InChIInChI=1S/C27H27ClN4O3/c1-16(20-6-10-24-25(14-20)35-13-12-34-24)30-27(33)11-9-22-17(2)29-26-15-23(31-32(26)18(22)3)19-4-7-21(28)8-5-19/h4-8,10,14-16H,9,11-13H2,1-3H3,(H,30,33)
InChIKeyAYRBYASXVNWJMF-UHFFFAOYSA-N
MW490.99 g/mol
LogP5.25
Rot. Bonds6

About 3-[2-(4-chlorophenyl)-5,7-dimethylpyrazolo[1,5-a]pyrimidin-6-yl]-N-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]propanamide

3-[2-(4-chlorophenyl)-5,7-dimethylpyrazolo[1,5-a]pyrimidin-6-yl]-N-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]propanamide (PubChem CID 15945552) has the molecular formula C27H27ClN4O3 and a molecular weight of 490.99 g/mol. Its IUPAC name is 3-[2-(4-chlorophenyl)-5,7-dimethylpyrazolo[1,5-a]pyrimidin-6-yl]-N-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]propanamide.

Molecular Properties

Compound Name3-[2-(4-chlorophenyl)-5,7-dimethylpyrazolo[1,5-a]pyrimidin-6-yl]-N-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]propanamide
PubChem CID15945552
Molecular FormulaC27H27ClN4O3
Molecular Weight490.99 g/mol
Exact Mass490.18
IUPAC Name3-[2-(4-chlorophenyl)-5,7-dimethylpyrazolo[1,5-a]pyrimidin-6-yl]-N-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]propanamide
SMILESCc1nc2cc(-c3ccc(Cl)cc3)nn2c(C)c1CCC(=O)NC(C)c1ccc2c(c1)OCCO2
InChIInChI=1S/C27H27ClN4O3/c1-16(20-6-10-24-25(14-20)35-13-12-34-24)30-27(33)11-9-22-17(2)29-26-15-23(31-32(26)18(22)3)19-4-7-21(28)8-5-19/h4-8,10,14-16H,9,11-13H2,1-3H3,(H,30,33)
InChIKeyAYRBYASXVNWJMF-UHFFFAOYSA-N
XLogP5.25
TPSA77.75 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500490.99
LogP ≤ 55.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

3-chloro-N-cyclohexyl-5-(3,4-dimethoxyphenyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carboxamide
CID 1113884
N-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-3-(5,7-dimethyl-2-phenylpyrazolo[1,5-a]pyrimidin-6-yl)propanamide
CID 6619702
3-[2-(4-Chlorophenyl)-5,7-dimethylpyrazolo[1,5-a]pyrimidin-6-yl]-1-[4-(4-methoxyphenyl)piperazin-1-yl]propan-1-one
CID 16008430
N-[2-(3,4-dimethoxyphenyl)ethyl]-3-[1-(3,4-dimethylphenyl)-3,4,6-trimethyl-1H-pyrazolo[3,4-b]pyridin-5-yl]propanamide
CID 16008532
3-(4-chlorophenyl)-N-[2-(3,4-dimethoxyphenyl)ethyl]-5-methylpyrazolo[1,5-a]pyrimidin-7-amine
CID 1851747
1H-Pyrazolo[3,4-b]pyridine-4-carboxaMide, 6-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-[(1,2-dihydro-4,6-diMethyl-2-oxo-3-pyridinyl)Methyl]-1-(1-Methylethyl)-
CID 16598922
N-[(3R)-1-[3-(3,4-dimethoxyphenyl)-2,6-dimethyl-imidazo[1,2-b]pyridazin-8-yl]pyrrolidin-3-yl]-2,2-difluoro-2-phenyl-acetamide
CID 135217201
N-[(3R)-1-[3-(3,4-dimethoxyphenyl)-2,6-dimethylimidazo[1,2-b]pyridazin-8-yl]pyrrolidin-3-yl]-2-phenylacetamide
CID 135217272
N-[(3R)-1-[3-(3,4-dimethoxyphenyl)-2,6-dimethylimidazo[1,2-b]pyridazin-8-yl]pyrrolidin-3-yl]hexanamide
CID 135217295
1-[3-(3,4-dimethoxyphenyl)-2,5-dimethylpyrazolo[1,5-a]pyrimidin-7-yl]-N-(3-ethoxypropyl)piperidine-4-carboxamide
CID 3235899
3-(4-chlorophenyl)-N-[2-(3,4-dimethoxyphenyl)ethyl]-2,5-dimethylpyrazolo[1,5-a]pyrimidin-7-amine
CID 3379329
3-(4-chlorophenyl)-11,12-dimethoxy-8,9,13b,14-tetrahydro-6H-pyrazolo[5'',1'':2',3']pyrimido[4',5':4,5]pyrido[2,1-a]isoquinolin-6-one
CID 5102347

Frequently Asked Questions

What is the IUPAC name of 3-[2-(4-chlorophenyl)-5,7-dimethylpyrazolo[1,5-a]pyrimidin-6-yl]-N-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]propanamide?
The IUPAC name of 3-[2-(4-chlorophenyl)-5,7-dimethylpyrazolo[1,5-a]pyrimidin-6-yl]-N-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]propanamide (CID 15945552) is 3-[2-(4-chlorophenyl)-5,7-dimethylpyrazolo[1,5-a]pyrimidin-6-yl]-N-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]propanamide.
What is the SMILES notation for 3-[2-(4-chlorophenyl)-5,7-dimethylpyrazolo[1,5-a]pyrimidin-6-yl]-N-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]propanamide?
The canonical SMILES for 3-[2-(4-chlorophenyl)-5,7-dimethylpyrazolo[1,5-a]pyrimidin-6-yl]-N-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]propanamide is Cc1nc2cc(-c3ccc(Cl)cc3)nn2c(C)c1CCC(=O)NC(C)c1ccc2c(c1)OCCO2.
What is the InChIKey of 3-[2-(4-chlorophenyl)-5,7-dimethylpyrazolo[1,5-a]pyrimidin-6-yl]-N-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]propanamide?
The InChIKey is AYRBYASXVNWJMF-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H27ClN4O3/c1-16(20-6-10-24-25(14-20)35-13-12-34-24)30-27(33)11-9-22-17(2)29-26-15-23(31-32(26)18(22)3)19-4-7-21(28)8-5-19/h4-8,10,14-16H,9,11-13H2,1-3H3,(H,30,33).
What are the key properties of 3-[2-(4-chlorophenyl)-5,7-dimethylpyrazolo[1,5-a]pyrimidin-6-yl]-N-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]propanamide?
3-[2-(4-chlorophenyl)-5,7-dimethylpyrazolo[1,5-a]pyrimidin-6-yl]-N-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]propanamide has a molecular weight of 490.99 g/mol, XLogP of 5.25, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(4-chlorophenyl)-5,7-dimethylpyrazolo[1,5-a]pyrimidin-6-yl]-N-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]propanamide is sourced from PubChem (CID 15945552), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).