2-(4-methoxyphenyl)-4-[[4-(piperidine-1-carbonyl)phenyl]methyl]-6,7-dihydropyrazolo[1,5-a]pyrimidin-5-one

C26H28N4O3 — CID 53049920

IUPAC2-(4-methoxyphenyl)-4-[[4-(piperidine-1-carbonyl)phenyl]methyl]-6,7-dihydropyrazolo[1,5-a]pyrimidin-5-one
SMILESCOc1ccc(-c2cc3n(n2)CCC(=O)N3Cc2ccc(C(=O)N3CCCCC3)cc2)cc1
InChIInChI=1S/C26H28N4O3/c1-33-22-11-9-20(10-12-22)23-17-24-29(25(31)13-16-30(24)27-23)18-19-5-7-21(8-6-19)26(32)28-14-3-2-4-15-28/h5-12,17H,2-4,13-16,18H2,1H3
InChIKeyPHQNRTVKJPDIDE-UHFFFAOYSA-N
MW444.54 g/mol
LogP4.12
Rot. Bonds5

About 2-(4-methoxyphenyl)-4-[[4-(piperidine-1-carbonyl)phenyl]methyl]-6,7-dihydropyrazolo[1,5-a]pyrimidin-5-one

2-(4-methoxyphenyl)-4-[[4-(piperidine-1-carbonyl)phenyl]methyl]-6,7-dihydropyrazolo[1,5-a]pyrimidin-5-one (PubChem CID 53049920) has the molecular formula C26H28N4O3 and a molecular weight of 444.54 g/mol. Its IUPAC name is 2-(4-methoxyphenyl)-4-[[4-(piperidine-1-carbonyl)phenyl]methyl]-6,7-dihydropyrazolo[1,5-a]pyrimidin-5-one.

Molecular Properties

Compound Name2-(4-methoxyphenyl)-4-[[4-(piperidine-1-carbonyl)phenyl]methyl]-6,7-dihydropyrazolo[1,5-a]pyrimidin-5-one
PubChem CID53049920
Molecular FormulaC26H28N4O3
Molecular Weight444.54 g/mol
Exact Mass444.22
IUPAC Name2-(4-methoxyphenyl)-4-[[4-(piperidine-1-carbonyl)phenyl]methyl]-6,7-dihydropyrazolo[1,5-a]pyrimidin-5-one
SMILESCOc1ccc(-c2cc3n(n2)CCC(=O)N3Cc2ccc(C(=O)N3CCCCC3)cc2)cc1
InChIInChI=1S/C26H28N4O3/c1-33-22-11-9-20(10-12-22)23-17-24-29(25(31)13-16-30(24)27-23)18-19-5-7-21(8-6-19)26(32)28-14-3-2-4-15-28/h5-12,17H,2-4,13-16,18H2,1H3
InChIKeyPHQNRTVKJPDIDE-UHFFFAOYSA-N
XLogP4.12
TPSA67.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.54
LogP ≤ 54.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

2-(4-chlorophenyl)-4-[[4-(pyrrolidine-1-carbonyl)phenyl]methyl]-6,7-dihydropyrazolo[1,5-a]pyrimidin-5-one
CID 53003708
N-cyclopentyl-4-[[2-(4-methoxyphenyl)-5-oxo-6,7-dihydropyrazolo[1,5-a]pyrimidin-4-yl]methyl]benzamide
CID 53049892
4-[[4-[4-(4-methoxyphenyl)piperazine-1-carbonyl]phenyl]methyl]-2-methyl-6,7-dihydropyrazolo[1,5-a]pyrimidin-5-one
CID 20920120
4-[[2-(4-methoxyphenyl)-5-oxo-6,7-dihydropyrazolo[1,5-a]pyrimidin-4-yl]methyl]-N-(1-phenylethyl)benzamide
CID 53049907
4-[[2-(4-methoxyphenyl)-5-oxo-6,7-dihydropyrazolo[1,5-a]pyrimidin-4-yl]methyl]-N-[(1R)-1-phenylethyl]benzamide
CID 95063423
N-(1,1-dioxothiolan-3-yl)-4-[[2-(4-methoxyphenyl)-5-oxo-6,7-dihydropyrazolo[1,5-a]pyrimidin-4-yl]methyl]benzamide
CID 53003703
4-[[2-(4-methoxyphenyl)-5-oxo-6,7-dihydropyrazolo[1,5-a]pyrimidin-4-yl]methyl]-N-(3-propylsulfanylpropyl)benzamide
CID 53023144
4-[[2-(4-chlorophenyl)-5-oxo-6,7-dihydropyrazolo[1,5-a]pyrimidin-4-yl]methyl]-N-cyclohexylbenzamide
CID 53003716
4-[[4-(4-ethylpiperazine-1-carbonyl)phenyl]methyl]-2-methyl-6,7-dihydropyrazolo[1,5-a]pyrimidin-5-one
CID 20920119
4-[[2-(4-chlorophenyl)-5-oxo-6,7-dihydropyrazolo[1,5-a]pyrimidin-4-yl]methyl]-N-propylbenzamide
CID 53049940
N-[(4-methylphenyl)methyl]-4-[(5-oxo-2-phenyl-6,7-dihydropyrazolo[1,5-a]pyrimidin-4-yl)methyl]benzamide
CID 20920139
1-[[4-(pyrrolidine-1-carbonyl)phenyl]methyl]pyrrolidine-2,5-dione
CID 24540069

Frequently Asked Questions

What is the IUPAC name of 2-(4-methoxyphenyl)-4-[[4-(piperidine-1-carbonyl)phenyl]methyl]-6,7-dihydropyrazolo[1,5-a]pyrimidin-5-one?
The IUPAC name of 2-(4-methoxyphenyl)-4-[[4-(piperidine-1-carbonyl)phenyl]methyl]-6,7-dihydropyrazolo[1,5-a]pyrimidin-5-one (CID 53049920) is 2-(4-methoxyphenyl)-4-[[4-(piperidine-1-carbonyl)phenyl]methyl]-6,7-dihydropyrazolo[1,5-a]pyrimidin-5-one.
What is the SMILES notation for 2-(4-methoxyphenyl)-4-[[4-(piperidine-1-carbonyl)phenyl]methyl]-6,7-dihydropyrazolo[1,5-a]pyrimidin-5-one?
The canonical SMILES for 2-(4-methoxyphenyl)-4-[[4-(piperidine-1-carbonyl)phenyl]methyl]-6,7-dihydropyrazolo[1,5-a]pyrimidin-5-one is COc1ccc(-c2cc3n(n2)CCC(=O)N3Cc2ccc(C(=O)N3CCCCC3)cc2)cc1.
What is the InChIKey of 2-(4-methoxyphenyl)-4-[[4-(piperidine-1-carbonyl)phenyl]methyl]-6,7-dihydropyrazolo[1,5-a]pyrimidin-5-one?
The InChIKey is PHQNRTVKJPDIDE-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H28N4O3/c1-33-22-11-9-20(10-12-22)23-17-24-29(25(31)13-16-30(24)27-23)18-19-5-7-21(8-6-19)26(32)28-14-3-2-4-15-28/h5-12,17H,2-4,13-16,18H2,1H3.
What are the key properties of 2-(4-methoxyphenyl)-4-[[4-(piperidine-1-carbonyl)phenyl]methyl]-6,7-dihydropyrazolo[1,5-a]pyrimidin-5-one?
2-(4-methoxyphenyl)-4-[[4-(piperidine-1-carbonyl)phenyl]methyl]-6,7-dihydropyrazolo[1,5-a]pyrimidin-5-one has a molecular weight of 444.54 g/mol, XLogP of 4.12, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-methoxyphenyl)-4-[[4-(piperidine-1-carbonyl)phenyl]methyl]-6,7-dihydropyrazolo[1,5-a]pyrimidin-5-one is sourced from PubChem (CID 53049920), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).