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

C26H32N4O3 — CID 53030487

IUPACN-[2-(cyclohexen-1-yl)ethyl]-3-[2-(3-methoxyphenyl)-4,5-dimethyl-7-oxopyrazolo[1,5-a]pyrimidin-6-yl]propanamide
SMILESCOc1cccc(-c2cc3n(C)c(C)c(CCC(=O)NCCC4=CCCCC4)c(=O)n3n2)c1
InChIInChI=1S/C26H32N4O3/c1-18-22(12-13-24(31)27-15-14-19-8-5-4-6-9-19)26(32)30-25(29(18)2)17-23(28-30)20-10-7-11-21(16-20)33-3/h7-8,10-11,16-17H,4-6,9,12-15H2,1-3H3,(H,27,31)
InChIKeyKQUOWDMDYYWNRR-UHFFFAOYSA-N
MW448.57 g/mol
LogP3.96
Rot. Bonds8

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

N-[2-(cyclohexen-1-yl)ethyl]-3-[2-(3-methoxyphenyl)-4,5-dimethyl-7-oxopyrazolo[1,5-a]pyrimidin-6-yl]propanamide (PubChem CID 53030487) has the molecular formula C26H32N4O3 and a molecular weight of 448.57 g/mol. Its IUPAC name is N-[2-(cyclohexen-1-yl)ethyl]-3-[2-(3-methoxyphenyl)-4,5-dimethyl-7-oxopyrazolo[1,5-a]pyrimidin-6-yl]propanamide.

Molecular Properties

Compound NameN-[2-(cyclohexen-1-yl)ethyl]-3-[2-(3-methoxyphenyl)-4,5-dimethyl-7-oxopyrazolo[1,5-a]pyrimidin-6-yl]propanamide
PubChem CID53030487
Molecular FormulaC26H32N4O3
Molecular Weight448.57 g/mol
Exact Mass448.25
IUPAC NameN-[2-(cyclohexen-1-yl)ethyl]-3-[2-(3-methoxyphenyl)-4,5-dimethyl-7-oxopyrazolo[1,5-a]pyrimidin-6-yl]propanamide
SMILESCOc1cccc(-c2cc3n(C)c(C)c(CCC(=O)NCCC4=CCCCC4)c(=O)n3n2)c1
InChIInChI=1S/C26H32N4O3/c1-18-22(12-13-24(31)27-15-14-19-8-5-4-6-9-19)26(32)30-25(29(18)2)17-23(28-30)20-10-7-11-21(16-20)33-3/h7-8,10-11,16-17H,4-6,9,12-15H2,1-3H3,(H,27,31)
InChIKeyKQUOWDMDYYWNRR-UHFFFAOYSA-N
XLogP3.96
TPSA77.63 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.57
LogP ≤ 53.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

3-[2-(3-methoxyphenyl)-4,5-dimethyl-7-oxopyrazolo[1,5-a]pyrimidin-6-yl]-N-(3-phenylpropyl)propanamide
CID 53030478
N-(2,4-dimethylphenyl)-3-[2-(3-methoxyphenyl)-4,5-dimethyl-7-oxopyrazolo[1,5-a]pyrimidin-6-yl]propanamide
CID 53093243
N-(2-fluorophenyl)-3-[2-(3-methoxyphenyl)-4,5-dimethyl-7-oxopyrazolo[1,5-a]pyrimidin-6-yl]propanamide
CID 53030469
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-(2,4-dimethoxyphenyl)-5,7-dimethylpyrazolo[1,5-a]pyrimidin-6-yl]propanamide
CID 20863457
N-[2-(cyclohexen-1-yl)ethyl]-4-(3-methoxyphenyl)-4-oxobutanamide
CID 110407479
N-[2-(cyclohexen-1-yl)ethyl]-2-(7-methyl-4-oxo-2-phenylpyrazolo[1,5-d][1,2,4]triazin-5-yl)acetamide
CID 20953640
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-(3,4-dimethoxyphenyl)-4,5-dimethyl-7-oxopyrazolo[1,5-a]pyrimidin-6-yl]-N-(2,5-dimethylphenyl)propanamide
CID 53093282
(2R)-N-[2-(cyclohexen-1-yl)ethyl]-2-(3-methoxyphenoxy)butanamide
CID 38007399
N-[2-(cyclohexen-1-yl)ethyl]-2-(3-methoxyphenoxy)butanamide
CID 43916356
N-[(4-chlorophenyl)methyl]-3-[2-(2-methoxyphenyl)-4,5-dimethyl-7-oxopyrazolo[1,5-a]pyrimidin-6-yl]propanamide
CID 53030453

Frequently Asked Questions

What is the IUPAC name of N-[2-(cyclohexen-1-yl)ethyl]-3-[2-(3-methoxyphenyl)-4,5-dimethyl-7-oxopyrazolo[1,5-a]pyrimidin-6-yl]propanamide?
The IUPAC name of N-[2-(cyclohexen-1-yl)ethyl]-3-[2-(3-methoxyphenyl)-4,5-dimethyl-7-oxopyrazolo[1,5-a]pyrimidin-6-yl]propanamide (CID 53030487) is N-[2-(cyclohexen-1-yl)ethyl]-3-[2-(3-methoxyphenyl)-4,5-dimethyl-7-oxopyrazolo[1,5-a]pyrimidin-6-yl]propanamide.
What is the SMILES notation for N-[2-(cyclohexen-1-yl)ethyl]-3-[2-(3-methoxyphenyl)-4,5-dimethyl-7-oxopyrazolo[1,5-a]pyrimidin-6-yl]propanamide?
The canonical SMILES for N-[2-(cyclohexen-1-yl)ethyl]-3-[2-(3-methoxyphenyl)-4,5-dimethyl-7-oxopyrazolo[1,5-a]pyrimidin-6-yl]propanamide is COc1cccc(-c2cc3n(C)c(C)c(CCC(=O)NCCC4=CCCCC4)c(=O)n3n2)c1.
What is the InChIKey of N-[2-(cyclohexen-1-yl)ethyl]-3-[2-(3-methoxyphenyl)-4,5-dimethyl-7-oxopyrazolo[1,5-a]pyrimidin-6-yl]propanamide?
The InChIKey is KQUOWDMDYYWNRR-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H32N4O3/c1-18-22(12-13-24(31)27-15-14-19-8-5-4-6-9-19)26(32)30-25(29(18)2)17-23(28-30)20-10-7-11-21(16-20)33-3/h7-8,10-11,16-17H,4-6,9,12-15H2,1-3H3,(H,27,31).
What are the key properties of N-[2-(cyclohexen-1-yl)ethyl]-3-[2-(3-methoxyphenyl)-4,5-dimethyl-7-oxopyrazolo[1,5-a]pyrimidin-6-yl]propanamide?
N-[2-(cyclohexen-1-yl)ethyl]-3-[2-(3-methoxyphenyl)-4,5-dimethyl-7-oxopyrazolo[1,5-a]pyrimidin-6-yl]propanamide has a molecular weight of 448.57 g/mol, XLogP of 3.96, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(cyclohexen-1-yl)ethyl]-3-[2-(3-methoxyphenyl)-4,5-dimethyl-7-oxopyrazolo[1,5-a]pyrimidin-6-yl]propanamide is sourced from PubChem (CID 53030487), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).