1-benzyl-3-methyl-6-(2-propoxyphenyl)-5H-pyrazolo[5,4-d]pyrimidin-4-one

C22H22N4O2 — CID 135462319

IUPAC1-benzyl-3-methyl-6-(2-propoxyphenyl)-5H-pyrazolo[5,4-d]pyrimidin-4-one
SMILESCCCOc1ccccc1-c1nc2c(c(C)nn2Cc2ccccc2)c(=O)[nH]1
InChIInChI=1S/C22H22N4O2/c1-3-13-28-18-12-8-7-11-17(18)20-23-21-19(22(27)24-20)15(2)25-26(21)14-16-9-5-4-6-10-16/h4-12H,3,13-14H2,1-2H3,(H,23,24,27)
InChIKeyYVDYLDUYVWTJIK-UHFFFAOYSA-N
MW374.44 g/mol
LogP3.93
Rot. Bonds6

About 1-benzyl-3-methyl-6-(2-propoxyphenyl)-5H-pyrazolo[5,4-d]pyrimidin-4-one

1-benzyl-3-methyl-6-(2-propoxyphenyl)-5H-pyrazolo[5,4-d]pyrimidin-4-one (PubChem CID 135462319) has the molecular formula C22H22N4O2 and a molecular weight of 374.44 g/mol. Its IUPAC name is 1-benzyl-3-methyl-6-(2-propoxyphenyl)-5H-pyrazolo[5,4-d]pyrimidin-4-one.

Molecular Properties

Compound Name1-benzyl-3-methyl-6-(2-propoxyphenyl)-5H-pyrazolo[5,4-d]pyrimidin-4-one
PubChem CID135462319
Molecular FormulaC22H22N4O2
Molecular Weight374.44 g/mol
Exact Mass374.17
IUPAC Name1-benzyl-3-methyl-6-(2-propoxyphenyl)-5H-pyrazolo[5,4-d]pyrimidin-4-one
SMILESCCCOc1ccccc1-c1nc2c(c(C)nn2Cc2ccccc2)c(=O)[nH]1
InChIInChI=1S/C22H22N4O2/c1-3-13-28-18-12-8-7-11-17(18)20-23-21-19(22(27)24-20)15(2)25-26(21)14-16-9-5-4-6-10-16/h4-12H,3,13-14H2,1-2H3,(H,23,24,27)
InChIKeyYVDYLDUYVWTJIK-UHFFFAOYSA-N
XLogP3.93
TPSA72.80 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.44
LogP ≤ 53.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

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5-(2-Ethoxyphenyl)-1-methyl-3-n-propyl-1,6-dihydro-7H-pyrazolo[4,3-d]-7-pyrimidinone
CID 135401477
5-amino-1-[(3R)-1-cyanopiperidin-3-yl]-3-(4-phenoxyphenyl)pyrazole-4-carboxamide
CID 74222510
Btk inhibitor 2
CID 75204377
1-[3-(1,3-Dimethyl-4-oxo-4,5-dihydro-1H-pyrazolo[3,4-d]pyrimidin-6-yl)-4-propoxy-phenyl]-3-(4-fluoro-phenyl)-urea
CID 135423938
3-Methyl-6-(2-propoxy-phenyl)-1-propyl-1,5-dihydro-pyrazolo[3,4-d]pyrimidin-4-one
CID 135503803
1-Ethyl-3-methyl-6-(5-nitro-2-propoxy-phenyl)-1,5-dihydro-pyrazolo[3,4-d]pyrimidin-4-one
CID 135513951
[3-(1,3-Dimethyl-4-oxo-4,5-dihydro-1H-pyrazolo[3,4-d]pyrimidin-6-yl)-4-propoxy-phenyl]-thiourea
CID 135513970
N-[3-(1,3-Dimethyl-4-oxo-4,5-dihydro-1H-pyrazolo[3,4-d]pyrimidin-6-yl)-4-propoxy-phenyl]-acetamide
CID 135536802
2-[4-(2-Methoxyethoxy)phenyl]-7-[2-(prop-2-enoylamino)phenyl]-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 136928128
7-(Acrylamidomethyl)-2-(4-phenoxyphenyl)-4,5,6,7-tetrahydro pyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 136983767
1,3-Dimethyl-6-(5-nitro-2-propoxy-phenyl)-1,5-dihydro-pyrazolo[3,4-d]pyrimidin-4-one
CID 135536783

Frequently Asked Questions

What is the IUPAC name of 1-benzyl-3-methyl-6-(2-propoxyphenyl)-5H-pyrazolo[5,4-d]pyrimidin-4-one?
The IUPAC name of 1-benzyl-3-methyl-6-(2-propoxyphenyl)-5H-pyrazolo[5,4-d]pyrimidin-4-one (CID 135462319) is 1-benzyl-3-methyl-6-(2-propoxyphenyl)-5H-pyrazolo[5,4-d]pyrimidin-4-one.
What is the SMILES notation for 1-benzyl-3-methyl-6-(2-propoxyphenyl)-5H-pyrazolo[5,4-d]pyrimidin-4-one?
The canonical SMILES for 1-benzyl-3-methyl-6-(2-propoxyphenyl)-5H-pyrazolo[5,4-d]pyrimidin-4-one is CCCOc1ccccc1-c1nc2c(c(C)nn2Cc2ccccc2)c(=O)[nH]1.
What is the InChIKey of 1-benzyl-3-methyl-6-(2-propoxyphenyl)-5H-pyrazolo[5,4-d]pyrimidin-4-one?
The InChIKey is YVDYLDUYVWTJIK-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22N4O2/c1-3-13-28-18-12-8-7-11-17(18)20-23-21-19(22(27)24-20)15(2)25-26(21)14-16-9-5-4-6-10-16/h4-12H,3,13-14H2,1-2H3,(H,23,24,27).
What are the key properties of 1-benzyl-3-methyl-6-(2-propoxyphenyl)-5H-pyrazolo[5,4-d]pyrimidin-4-one?
1-benzyl-3-methyl-6-(2-propoxyphenyl)-5H-pyrazolo[5,4-d]pyrimidin-4-one has a molecular weight of 374.44 g/mol, XLogP of 3.93, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzyl-3-methyl-6-(2-propoxyphenyl)-5H-pyrazolo[5,4-d]pyrimidin-4-one is sourced from PubChem (CID 135462319), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).