3-[2-(3-methoxyphenyl)-4,5-dimethyl-7-oxopyrazolo[1,5-a]pyrimidin-6-yl]-N-(3-phenylpropyl)propanamide

C27H30N4O3 — CID 53030478

IUPAC3-[2-(3-methoxyphenyl)-4,5-dimethyl-7-oxopyrazolo[1,5-a]pyrimidin-6-yl]-N-(3-phenylpropyl)propanamide
SMILESCOc1cccc(-c2cc3n(C)c(C)c(CCC(=O)NCCCc4ccccc4)c(=O)n3n2)c1
InChIInChI=1S/C27H30N4O3/c1-19-23(14-15-25(32)28-16-8-11-20-9-5-4-6-10-20)27(33)31-26(30(19)2)18-24(29-31)21-12-7-13-22(17-21)34-3/h4-7,9-10,12-13,17-18H,8,11,14-16H2,1-3H3,(H,28,32)
InChIKeyADIYMMJOILECFE-UHFFFAOYSA-N
MW458.56 g/mol
LogP3.70
Rot. Bonds9

About 3-[2-(3-methoxyphenyl)-4,5-dimethyl-7-oxopyrazolo[1,5-a]pyrimidin-6-yl]-N-(3-phenylpropyl)propanamide

3-[2-(3-methoxyphenyl)-4,5-dimethyl-7-oxopyrazolo[1,5-a]pyrimidin-6-yl]-N-(3-phenylpropyl)propanamide (PubChem CID 53030478) has the molecular formula C27H30N4O3 and a molecular weight of 458.56 g/mol. Its IUPAC name is 3-[2-(3-methoxyphenyl)-4,5-dimethyl-7-oxopyrazolo[1,5-a]pyrimidin-6-yl]-N-(3-phenylpropyl)propanamide.

Molecular Properties

Compound Name3-[2-(3-methoxyphenyl)-4,5-dimethyl-7-oxopyrazolo[1,5-a]pyrimidin-6-yl]-N-(3-phenylpropyl)propanamide
PubChem CID53030478
Molecular FormulaC27H30N4O3
Molecular Weight458.56 g/mol
Exact Mass458.23
IUPAC Name3-[2-(3-methoxyphenyl)-4,5-dimethyl-7-oxopyrazolo[1,5-a]pyrimidin-6-yl]-N-(3-phenylpropyl)propanamide
SMILESCOc1cccc(-c2cc3n(C)c(C)c(CCC(=O)NCCCc4ccccc4)c(=O)n3n2)c1
InChIInChI=1S/C27H30N4O3/c1-19-23(14-15-25(32)28-16-8-11-20-9-5-4-6-10-20)27(33)31-26(30(19)2)18-24(29-31)21-12-7-13-22(17-21)34-3/h4-7,9-10,12-13,17-18H,8,11,14-16H2,1-3H3,(H,28,32)
InChIKeyADIYMMJOILECFE-UHFFFAOYSA-N
XLogP3.70
TPSA77.63 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.56
LogP ≤ 53.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

N-(3-ethylphenyl)-3-[2-(3-methoxyphenyl)-4,5-dimethyl-7-oxopyrazolo[1,5-a]pyrimidin-6-yl]propanamide
CID 53093240
N-[2-(cyclohexen-1-yl)ethyl]-3-[2-(3-methoxyphenyl)-4,5-dimethyl-7-oxopyrazolo[1,5-a]pyrimidin-6-yl]propanamide
CID 53030487
N-(2-fluorophenyl)-3-[2-(3-methoxyphenyl)-4,5-dimethyl-7-oxopyrazolo[1,5-a]pyrimidin-6-yl]propanamide
CID 53030469
N-(2,4-dimethylphenyl)-3-[2-(3-methoxyphenyl)-4,5-dimethyl-7-oxopyrazolo[1,5-a]pyrimidin-6-yl]propanamide
CID 53093243
3-(3-methoxyphenyl)-N-(3-phenylpropyl)propanamide
CID 127121905
3-[4,5-dimethyl-2-(2-methylphenyl)-7-oxopyrazolo[1,5-a]pyrimidin-6-yl]-N-[3-(furan-2-yl)propyl]propanamide
CID 53030540
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
3-[2-(3,5-dimethoxyphenyl)-5,7-dimethylpyrazolo[1,5-a]pyrimidin-6-yl]-N-(2-phenylethyl)propanamide
CID 20862911
2-[2-(4-methoxyphenyl)-7-methyl-4-oxopyrazolo[1,5-d][1,2,4]triazin-5-yl]-N-(3-phenylpropyl)acetamide
CID 20953720
N-[(4-chlorophenyl)methyl]-3-[2-(2-methoxyphenyl)-4,5-dimethyl-7-oxopyrazolo[1,5-a]pyrimidin-6-yl]propanamide
CID 53030453
N-butyl-3-(4,5-dimethyl-7-oxo-2-phenyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)propanamide
CID 53003490
3-[2-(3,4-dimethoxyphenyl)-4,5-dimethyl-7-oxopyrazolo[1,5-a]pyrimidin-6-yl]-N-(2,5-dimethylphenyl)propanamide
CID 53093282

Frequently Asked Questions

What is the IUPAC name of 3-[2-(3-methoxyphenyl)-4,5-dimethyl-7-oxopyrazolo[1,5-a]pyrimidin-6-yl]-N-(3-phenylpropyl)propanamide?
The IUPAC name of 3-[2-(3-methoxyphenyl)-4,5-dimethyl-7-oxopyrazolo[1,5-a]pyrimidin-6-yl]-N-(3-phenylpropyl)propanamide (CID 53030478) is 3-[2-(3-methoxyphenyl)-4,5-dimethyl-7-oxopyrazolo[1,5-a]pyrimidin-6-yl]-N-(3-phenylpropyl)propanamide.
What is the SMILES notation for 3-[2-(3-methoxyphenyl)-4,5-dimethyl-7-oxopyrazolo[1,5-a]pyrimidin-6-yl]-N-(3-phenylpropyl)propanamide?
The canonical SMILES for 3-[2-(3-methoxyphenyl)-4,5-dimethyl-7-oxopyrazolo[1,5-a]pyrimidin-6-yl]-N-(3-phenylpropyl)propanamide is COc1cccc(-c2cc3n(C)c(C)c(CCC(=O)NCCCc4ccccc4)c(=O)n3n2)c1.
What is the InChIKey of 3-[2-(3-methoxyphenyl)-4,5-dimethyl-7-oxopyrazolo[1,5-a]pyrimidin-6-yl]-N-(3-phenylpropyl)propanamide?
The InChIKey is ADIYMMJOILECFE-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H30N4O3/c1-19-23(14-15-25(32)28-16-8-11-20-9-5-4-6-10-20)27(33)31-26(30(19)2)18-24(29-31)21-12-7-13-22(17-21)34-3/h4-7,9-10,12-13,17-18H,8,11,14-16H2,1-3H3,(H,28,32).
What are the key properties of 3-[2-(3-methoxyphenyl)-4,5-dimethyl-7-oxopyrazolo[1,5-a]pyrimidin-6-yl]-N-(3-phenylpropyl)propanamide?
3-[2-(3-methoxyphenyl)-4,5-dimethyl-7-oxopyrazolo[1,5-a]pyrimidin-6-yl]-N-(3-phenylpropyl)propanamide has a molecular weight of 458.56 g/mol, XLogP of 3.70, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(3-methoxyphenyl)-4,5-dimethyl-7-oxopyrazolo[1,5-a]pyrimidin-6-yl]-N-(3-phenylpropyl)propanamide is sourced from PubChem (CID 53030478), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).