1-[2-(phenoxymethyl)-5-phenyl-6,7-dihydro-5H-pyrazolo[1,5-a]pyrimidin-4-yl]ethanone

C21H21N3O2 — CID 122195727

IUPAC1-[2-(phenoxymethyl)-5-phenyl-6,7-dihydro-5H-pyrazolo[1,5-a]pyrimidin-4-yl]ethanone
SMILESCC(=O)N1c2cc(COc3ccccc3)nn2CCC1c1ccccc1
InChIInChI=1S/C21H21N3O2/c1-16(25)24-20(17-8-4-2-5-9-17)12-13-23-21(24)14-18(22-23)15-26-19-10-6-3-7-11-19/h2-11,14,20H,12-13,15H2,1H3
InChIKeyARMOVYXWYVHALH-UHFFFAOYSA-N
MW347.42 g/mol
LogP3.96
Rot. Bonds4

About 1-[2-(phenoxymethyl)-5-phenyl-6,7-dihydro-5H-pyrazolo[1,5-a]pyrimidin-4-yl]ethanone

1-[2-(phenoxymethyl)-5-phenyl-6,7-dihydro-5H-pyrazolo[1,5-a]pyrimidin-4-yl]ethanone (PubChem CID 122195727) has the molecular formula C21H21N3O2 and a molecular weight of 347.42 g/mol. Its IUPAC name is 1-[2-(phenoxymethyl)-5-phenyl-6,7-dihydro-5H-pyrazolo[1,5-a]pyrimidin-4-yl]ethanone.

Molecular Properties

Compound Name1-[2-(phenoxymethyl)-5-phenyl-6,7-dihydro-5H-pyrazolo[1,5-a]pyrimidin-4-yl]ethanone
PubChem CID122195727
Molecular FormulaC21H21N3O2
Molecular Weight347.42 g/mol
Exact Mass347.16
IUPAC Name1-[2-(phenoxymethyl)-5-phenyl-6,7-dihydro-5H-pyrazolo[1,5-a]pyrimidin-4-yl]ethanone
SMILESCC(=O)N1c2cc(COc3ccccc3)nn2CCC1c1ccccc1
InChIInChI=1S/C21H21N3O2/c1-16(25)24-20(17-8-4-2-5-9-17)12-13-23-21(24)14-18(22-23)15-26-19-10-6-3-7-11-19/h2-11,14,20H,12-13,15H2,1H3
InChIKeyARMOVYXWYVHALH-UHFFFAOYSA-N
XLogP3.96
TPSA47.36 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.42
LogP ≤ 53.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

1-[3-tert-butyl-1-(4-methylphenyl)-1H-pyrazol-5-yl]-3-[4-(2-morpholin-4-ylethoxy)phenyl]urea
CID 10972838
N-(4-ethoxyphenyl)-2-(1,3,4-trimethyl-6-oxopyrazolo[5,4-b]pyridin-7-yl)acetamide
CID 16026211
2-(1,3-dimethyl-6-oxo-4-phenylpyrazolo[5,4-b]pyridin-7-yl)-N-[(3-methoxyphenyl)methyl]propanamide
CID 16026590
7-[(3-Methoxyphenyl)methyl]-3,4-dimethyl-1-(4-methylphenyl)pyrazolo[5,4-b]pyridin-6-one
CID 16027162
N-benzyl-N-methyl-2-(phenoxymethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyridin-4-amine
CID 118706780
1-(2-(phenoxymethyl)-6,7-dihydropyrazolo(1,5-a)pyrimidin-4(5H)-yl)ethanone
CID 122195692
1-[2-(phenoxymethyl)-6,7-dihydro-5H-pyrazolo[1,5-a]pyrimidin-4-yl]propan-1-one
CID 122195693
2,2-dimethyl-1-[2-(phenoxymethyl)-6,7-dihydro-5H-pyrazolo[1,5-a]pyrimidin-4-yl]propan-1-one
CID 122195695
cyclopropyl-[2-(phenoxymethyl)-6,7-dihydro-5H-pyrazolo[1,5-a]pyrimidin-4-yl]methanone
CID 122195696
1-[2-(phenoxymethyl)-6,7-dihydro-5H-pyrazolo[1,5-a]pyrimidin-4-yl]-2-phenylethanone
CID 122195699
[2-(phenoxymethyl)-6,7-dihydro-5H-pyrazolo[1,5-a]pyrimidin-4-yl]-phenylmethanone
CID 122195700
(3-fluorophenyl)-[2-(phenoxymethyl)-6,7-dihydro-5H-pyrazolo[1,5-a]pyrimidin-4-yl]methanone
CID 122195702

Frequently Asked Questions

What is the IUPAC name of 1-[2-(phenoxymethyl)-5-phenyl-6,7-dihydro-5H-pyrazolo[1,5-a]pyrimidin-4-yl]ethanone?
The IUPAC name of 1-[2-(phenoxymethyl)-5-phenyl-6,7-dihydro-5H-pyrazolo[1,5-a]pyrimidin-4-yl]ethanone (CID 122195727) is 1-[2-(phenoxymethyl)-5-phenyl-6,7-dihydro-5H-pyrazolo[1,5-a]pyrimidin-4-yl]ethanone.
What is the SMILES notation for 1-[2-(phenoxymethyl)-5-phenyl-6,7-dihydro-5H-pyrazolo[1,5-a]pyrimidin-4-yl]ethanone?
The canonical SMILES for 1-[2-(phenoxymethyl)-5-phenyl-6,7-dihydro-5H-pyrazolo[1,5-a]pyrimidin-4-yl]ethanone is CC(=O)N1c2cc(COc3ccccc3)nn2CCC1c1ccccc1.
What is the InChIKey of 1-[2-(phenoxymethyl)-5-phenyl-6,7-dihydro-5H-pyrazolo[1,5-a]pyrimidin-4-yl]ethanone?
The InChIKey is ARMOVYXWYVHALH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21N3O2/c1-16(25)24-20(17-8-4-2-5-9-17)12-13-23-21(24)14-18(22-23)15-26-19-10-6-3-7-11-19/h2-11,14,20H,12-13,15H2,1H3.
What are the key properties of 1-[2-(phenoxymethyl)-5-phenyl-6,7-dihydro-5H-pyrazolo[1,5-a]pyrimidin-4-yl]ethanone?
1-[2-(phenoxymethyl)-5-phenyl-6,7-dihydro-5H-pyrazolo[1,5-a]pyrimidin-4-yl]ethanone has a molecular weight of 347.42 g/mol, XLogP of 3.96, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(phenoxymethyl)-5-phenyl-6,7-dihydro-5H-pyrazolo[1,5-a]pyrimidin-4-yl]ethanone is sourced from PubChem (CID 122195727), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).