1-(2,6-dichlorophenyl)-6-[(4-ethoxyphenyl)methyl]-3-propan-2-yl-5H-pyrazolo[5,4-d]pyrimidin-4-one

C23H22Cl2N4O2 — CID 136654024

IUPAC1-(2,6-dichlorophenyl)-6-[(4-ethoxyphenyl)methyl]-3-propan-2-yl-5H-pyrazolo[5,4-d]pyrimidin-4-one
SMILESCCOc1ccc(Cc2nc3c(c(C(C)C)nn3-c3c(Cl)cccc3Cl)c(=O)[nH]2)cc1
InChIInChI=1S/C23H22Cl2N4O2/c1-4-31-15-10-8-14(9-11-15)12-18-26-22-19(23(30)27-18)20(13(2)3)28-29(22)21-16(24)6-5-7-17(21)25/h5-11,13H,4,12H2,1-3H3,(H,26,27,30)
InChIKeyCRPZMKDWOGEVHB-UHFFFAOYSA-N
MW457.36 g/mol
LogP5.53
Rot. Bonds6

About 1-(2,6-dichlorophenyl)-6-[(4-ethoxyphenyl)methyl]-3-propan-2-yl-5H-pyrazolo[5,4-d]pyrimidin-4-one

1-(2,6-dichlorophenyl)-6-[(4-ethoxyphenyl)methyl]-3-propan-2-yl-5H-pyrazolo[5,4-d]pyrimidin-4-one (PubChem CID 136654024) has the molecular formula C23H22Cl2N4O2 and a molecular weight of 457.36 g/mol. Its IUPAC name is 1-(2,6-dichlorophenyl)-6-[(4-ethoxyphenyl)methyl]-3-propan-2-yl-5H-pyrazolo[5,4-d]pyrimidin-4-one.

Molecular Properties

Compound Name1-(2,6-dichlorophenyl)-6-[(4-ethoxyphenyl)methyl]-3-propan-2-yl-5H-pyrazolo[5,4-d]pyrimidin-4-one
PubChem CID136654024
Molecular FormulaC23H22Cl2N4O2
Molecular Weight457.36 g/mol
Exact Mass456.11
IUPAC Name1-(2,6-dichlorophenyl)-6-[(4-ethoxyphenyl)methyl]-3-propan-2-yl-5H-pyrazolo[5,4-d]pyrimidin-4-one
SMILESCCOc1ccc(Cc2nc3c(c(C(C)C)nn3-c3c(Cl)cccc3Cl)c(=O)[nH]2)cc1
InChIInChI=1S/C23H22Cl2N4O2/c1-4-31-15-10-8-14(9-11-15)12-18-26-22-19(23(30)27-18)20(13(2)3)28-29(22)21-16(24)6-5-7-17(21)25/h5-11,13H,4,12H2,1-3H3,(H,26,27,30)
InChIKeyCRPZMKDWOGEVHB-UHFFFAOYSA-N
XLogP5.53
TPSA72.80 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500457.36
LogP ≤ 55.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

1-(2,6-dichlorophenyl)-6-[[4-(2-morpholin-4-ylethoxy)phenyl]methyl]-3-propan-2-yl-5H-pyrazolo[5,4-d]pyrimidin-4-one;hydrochloride
CID 162325014
1-(4-bromo-2,6-dichlorophenyl)-6-[(3-methoxyphenyl)methyl]-3-propan-2-yl-5H-pyrazolo[5,4-d]pyrimidin-4-one
CID 135966596
6-[(3-hydroxyphenyl)methyl]-3-propan-2-yl-1-(2,4,6-trichlorophenyl)-5H-pyrazolo[5,4-d]pyrimidin-4-one
CID 135544130
3-[4-[[4-oxo-3-propan-2-yl-1-(2,4,6-trichlorophenyl)-5H-pyrazolo[5,4-d]pyrimidin-6-yl]methyl]phenyl]imidazolidine-2,4-dione
CID 135754635
6-[[4-(2-aminopropan-2-yl)-3-hydroxyphenyl]methyl]-3-propan-2-yl-1-(2,4,6-trichlorophenyl)-5H-pyrazolo[5,4-d]pyrimidin-4-one
CID 135754663
2-imidazol-1-yl-N-[4-[[4-oxo-3-propan-2-yl-1-(2,4,6-trichlorophenyl)-5H-pyrazolo[5,4-d]pyrimidin-6-yl]methyl]phenyl]acetamide
CID 135528525
3-propan-2-yl-6-[[4-[3-(4-propan-2-ylpiperazin-1-yl)propylsulfonylmethyl]phenyl]methyl]-1-(2,4,6-trichlorophenyl)-5H-pyrazolo[5,4-d]pyrimidin-4-one;dihydrochloride
CID 157426667
6-[[5-[(1,3-dihydroxypropan-2-ylamino)methyl]-1-methylpyrrol-2-yl]methyl]-3-propan-2-yl-1-(2,4,6-trichlorophenyl)-5H-pyrazolo[5,4-d]pyrimidin-4-one;hydrochloride
CID 162313566
N-[4-[[1-(2,4-dichloro-6-methylphenyl)-4-oxo-3-propan-2-yl-5H-pyrazolo[5,4-d]pyrimidin-6-yl]methyl]phenyl]-1-morpholin-4-ylmethanesulfonamide
CID 135992049
N-[3-[[1-(2,6-dichloro-4-sulfamoylphenyl)-4-oxo-3-pentan-3-yl-5H-pyrazolo[5,4-d]pyrimidin-6-yl]methyl]phenyl]acetamide
CID 137299880
3,5-dichloro-4-[3-ethyl-6-[(3-methoxyphenyl)methyl]-4-oxo-5H-pyrazolo[5,4-d]pyrimidin-1-yl]-N-methylbenzamide
CID 135547906
2-[(4-ethoxyphenyl)methyl]-4-methyl-5-(2-oxo-2-piperidin-1-ylethyl)-1H-pyrimidin-6-one
CID 135420399

Frequently Asked Questions

What is the IUPAC name of 1-(2,6-dichlorophenyl)-6-[(4-ethoxyphenyl)methyl]-3-propan-2-yl-5H-pyrazolo[5,4-d]pyrimidin-4-one?
The IUPAC name of 1-(2,6-dichlorophenyl)-6-[(4-ethoxyphenyl)methyl]-3-propan-2-yl-5H-pyrazolo[5,4-d]pyrimidin-4-one (CID 136654024) is 1-(2,6-dichlorophenyl)-6-[(4-ethoxyphenyl)methyl]-3-propan-2-yl-5H-pyrazolo[5,4-d]pyrimidin-4-one.
What is the SMILES notation for 1-(2,6-dichlorophenyl)-6-[(4-ethoxyphenyl)methyl]-3-propan-2-yl-5H-pyrazolo[5,4-d]pyrimidin-4-one?
The canonical SMILES for 1-(2,6-dichlorophenyl)-6-[(4-ethoxyphenyl)methyl]-3-propan-2-yl-5H-pyrazolo[5,4-d]pyrimidin-4-one is CCOc1ccc(Cc2nc3c(c(C(C)C)nn3-c3c(Cl)cccc3Cl)c(=O)[nH]2)cc1.
What is the InChIKey of 1-(2,6-dichlorophenyl)-6-[(4-ethoxyphenyl)methyl]-3-propan-2-yl-5H-pyrazolo[5,4-d]pyrimidin-4-one?
The InChIKey is CRPZMKDWOGEVHB-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22Cl2N4O2/c1-4-31-15-10-8-14(9-11-15)12-18-26-22-19(23(30)27-18)20(13(2)3)28-29(22)21-16(24)6-5-7-17(21)25/h5-11,13H,4,12H2,1-3H3,(H,26,27,30).
What are the key properties of 1-(2,6-dichlorophenyl)-6-[(4-ethoxyphenyl)methyl]-3-propan-2-yl-5H-pyrazolo[5,4-d]pyrimidin-4-one?
1-(2,6-dichlorophenyl)-6-[(4-ethoxyphenyl)methyl]-3-propan-2-yl-5H-pyrazolo[5,4-d]pyrimidin-4-one has a molecular weight of 457.36 g/mol, XLogP of 5.53, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,6-dichlorophenyl)-6-[(4-ethoxyphenyl)methyl]-3-propan-2-yl-5H-pyrazolo[5,4-d]pyrimidin-4-one is sourced from PubChem (CID 136654024), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).