6-[3-(azepan-1-yl)-3-oxopropyl]-2-(2-methoxyphenyl)-4,5-dimethylpyrazolo[1,5-a]pyrimidin-7-one

C24H30N4O3 — CID 53030432

IUPAC6-[3-(azepan-1-yl)-3-oxopropyl]-2-(2-methoxyphenyl)-4,5-dimethylpyrazolo[1,5-a]pyrimidin-7-one
SMILESCOc1ccccc1-c1cc2n(C)c(C)c(CCC(=O)N3CCCCCC3)c(=O)n2n1
InChIInChI=1S/C24H30N4O3/c1-17-18(12-13-23(29)27-14-8-4-5-9-15-27)24(30)28-22(26(17)2)16-20(25-28)19-10-6-7-11-21(19)31-3/h6-7,10-11,16H,4-5,8-9,12-15H2,1-3H3
InChIKeyIOBSKPVQXKYUQV-UHFFFAOYSA-N
MW422.53 g/mol
LogP3.35
Rot. Bonds5

About 6-[3-(azepan-1-yl)-3-oxopropyl]-2-(2-methoxyphenyl)-4,5-dimethylpyrazolo[1,5-a]pyrimidin-7-one

6-[3-(azepan-1-yl)-3-oxopropyl]-2-(2-methoxyphenyl)-4,5-dimethylpyrazolo[1,5-a]pyrimidin-7-one (PubChem CID 53030432) has the molecular formula C24H30N4O3 and a molecular weight of 422.53 g/mol. Its IUPAC name is 6-[3-(azepan-1-yl)-3-oxopropyl]-2-(2-methoxyphenyl)-4,5-dimethylpyrazolo[1,5-a]pyrimidin-7-one.

Molecular Properties

Compound Name6-[3-(azepan-1-yl)-3-oxopropyl]-2-(2-methoxyphenyl)-4,5-dimethylpyrazolo[1,5-a]pyrimidin-7-one
PubChem CID53030432
Molecular FormulaC24H30N4O3
Molecular Weight422.53 g/mol
Exact Mass422.23
IUPAC Name6-[3-(azepan-1-yl)-3-oxopropyl]-2-(2-methoxyphenyl)-4,5-dimethylpyrazolo[1,5-a]pyrimidin-7-one
SMILESCOc1ccccc1-c1cc2n(C)c(C)c(CCC(=O)N3CCCCCC3)c(=O)n2n1
InChIInChI=1S/C24H30N4O3/c1-17-18(12-13-23(29)27-14-8-4-5-9-15-27)24(30)28-22(26(17)2)16-20(25-28)19-10-6-7-11-21(19)31-3/h6-7,10-11,16H,4-5,8-9,12-15H2,1-3H3
InChIKeyIOBSKPVQXKYUQV-UHFFFAOYSA-N
XLogP3.35
TPSA68.84 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.53
LogP ≤ 53.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

2-(2-methoxyphenyl)-4,5-dimethyl-6-(3-morpholin-4-yl-3-oxopropyl)pyrazolo[1,5-a]pyrimidin-7-one
CID 53009193
6-[3-(azepan-1-yl)-3-oxopropyl]-4,5-dimethyl-2-(3,4,5-trimethoxyphenyl)pyrazolo[1,5-a]pyrimidin-7-one
CID 53030588
3-[2-(2-methoxyphenyl)-4,5-dimethyl-7-oxopyrazolo[1,5-a]pyrimidin-6-yl]-N-(4-methylphenyl)propanamide
CID 53030448
6-[3-[4-(3-methoxyphenyl)piperazin-1-yl]-3-oxopropyl]-4,5-dimethyl-2-(2-methylphenyl)pyrazolo[1,5-a]pyrimidin-7-one
CID 53030522
N-(2,5-dimethylphenyl)-3-[2-(2-methoxyphenyl)-4,5-dimethyl-7-oxopyrazolo[1,5-a]pyrimidin-6-yl]propanamide
CID 53093229
N-[(4-chlorophenyl)methyl]-3-[2-(2-methoxyphenyl)-4,5-dimethyl-7-oxopyrazolo[1,5-a]pyrimidin-6-yl]propanamide
CID 53030453
3-[2-(2-methoxyphenyl)-5,7-dimethylpyrazolo[1,5-a]pyrimidin-6-yl]-1-morpholin-4-ylpropan-1-one
CID 20863308
3-[4-ethyl-2-(2-methoxyphenyl)-5-methyl-7-oxopyrazolo[1,5-a]pyrimidin-6-yl]-N-(4-ethylphenyl)propanamide
CID 23604151
3-[2-(2,4-dimethoxyphenyl)-5,7-dimethylpyrazolo[1,5-a]pyrimidin-6-yl]-1-pyrrolidin-1-ylpropan-1-one
CID 20863481
3-[4-ethyl-2-(2-methoxyphenyl)-5-methyl-7-oxopyrazolo[1,5-a]pyrimidin-6-yl]-N-[(2R)-2-phenylpropyl]propanamide
CID 92669336
3-[4,5-dimethyl-7-oxo-2-(3,4,5-trimethoxyphenyl)pyrazolo[1,5-a]pyrimidin-6-yl]-N-(2-fluorophenyl)propanamide
CID 53030585
ethyl 3-[3-[4-ethyl-2-(2-methoxyphenyl)-5-methyl-7-oxopyrazolo[1,5-a]pyrimidin-6-yl]propanoylamino]benzoate
CID 20863765

Frequently Asked Questions

What is the IUPAC name of 6-[3-(azepan-1-yl)-3-oxopropyl]-2-(2-methoxyphenyl)-4,5-dimethylpyrazolo[1,5-a]pyrimidin-7-one?
The IUPAC name of 6-[3-(azepan-1-yl)-3-oxopropyl]-2-(2-methoxyphenyl)-4,5-dimethylpyrazolo[1,5-a]pyrimidin-7-one (CID 53030432) is 6-[3-(azepan-1-yl)-3-oxopropyl]-2-(2-methoxyphenyl)-4,5-dimethylpyrazolo[1,5-a]pyrimidin-7-one.
What is the SMILES notation for 6-[3-(azepan-1-yl)-3-oxopropyl]-2-(2-methoxyphenyl)-4,5-dimethylpyrazolo[1,5-a]pyrimidin-7-one?
The canonical SMILES for 6-[3-(azepan-1-yl)-3-oxopropyl]-2-(2-methoxyphenyl)-4,5-dimethylpyrazolo[1,5-a]pyrimidin-7-one is COc1ccccc1-c1cc2n(C)c(C)c(CCC(=O)N3CCCCCC3)c(=O)n2n1.
What is the InChIKey of 6-[3-(azepan-1-yl)-3-oxopropyl]-2-(2-methoxyphenyl)-4,5-dimethylpyrazolo[1,5-a]pyrimidin-7-one?
The InChIKey is IOBSKPVQXKYUQV-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H30N4O3/c1-17-18(12-13-23(29)27-14-8-4-5-9-15-27)24(30)28-22(26(17)2)16-20(25-28)19-10-6-7-11-21(19)31-3/h6-7,10-11,16H,4-5,8-9,12-15H2,1-3H3.
What are the key properties of 6-[3-(azepan-1-yl)-3-oxopropyl]-2-(2-methoxyphenyl)-4,5-dimethylpyrazolo[1,5-a]pyrimidin-7-one?
6-[3-(azepan-1-yl)-3-oxopropyl]-2-(2-methoxyphenyl)-4,5-dimethylpyrazolo[1,5-a]pyrimidin-7-one has a molecular weight of 422.53 g/mol, XLogP of 3.35, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[3-(azepan-1-yl)-3-oxopropyl]-2-(2-methoxyphenyl)-4,5-dimethylpyrazolo[1,5-a]pyrimidin-7-one is sourced from PubChem (CID 53030432), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).