3-(1-methyl-4-oxopyrazolo[5,4-d]pyrimidin-5-yl)-N-[2-(4-methylphenoxy)phenyl]propanamide

C22H21N5O3 — CID 16595195

IUPAC3-(1-methyl-4-oxopyrazolo[5,4-d]pyrimidin-5-yl)-N-[2-(4-methylphenoxy)phenyl]propanamide
SMILESCc1ccc(Oc2ccccc2NC(=O)CCn2cnc3c(cnn3C)c2=O)cc1
InChIInChI=1S/C22H21N5O3/c1-15-7-9-16(10-8-15)30-19-6-4-3-5-18(19)25-20(28)11-12-27-14-23-21-17(22(27)29)13-24-26(21)2/h3-10,13-14H,11-12H2,1-2H3,(H,25,28)
InChIKeyYBJMIQHQUZQQHI-UHFFFAOYSA-N
MW403.44 g/mol
LogP3.26
Rot. Bonds6

About 3-(1-methyl-4-oxopyrazolo[5,4-d]pyrimidin-5-yl)-N-[2-(4-methylphenoxy)phenyl]propanamide

3-(1-methyl-4-oxopyrazolo[5,4-d]pyrimidin-5-yl)-N-[2-(4-methylphenoxy)phenyl]propanamide (PubChem CID 16595195) has the molecular formula C22H21N5O3 and a molecular weight of 403.44 g/mol. Its IUPAC name is 3-(1-methyl-4-oxopyrazolo[5,4-d]pyrimidin-5-yl)-N-[2-(4-methylphenoxy)phenyl]propanamide.

Molecular Properties

Compound Name3-(1-methyl-4-oxopyrazolo[5,4-d]pyrimidin-5-yl)-N-[2-(4-methylphenoxy)phenyl]propanamide
PubChem CID16595195
Molecular FormulaC22H21N5O3
Molecular Weight403.44 g/mol
Exact Mass403.16
IUPAC Name3-(1-methyl-4-oxopyrazolo[5,4-d]pyrimidin-5-yl)-N-[2-(4-methylphenoxy)phenyl]propanamide
SMILESCc1ccc(Oc2ccccc2NC(=O)CCn2cnc3c(cnn3C)c2=O)cc1
InChIInChI=1S/C22H21N5O3/c1-15-7-9-16(10-8-15)30-19-6-4-3-5-18(19)25-20(28)11-12-27-14-23-21-17(22(27)29)13-24-26(21)2/h3-10,13-14H,11-12H2,1-2H3,(H,25,28)
InChIKeyYBJMIQHQUZQQHI-UHFFFAOYSA-N
XLogP3.26
TPSA91.04 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.44
LogP ≤ 53.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

N-[2-(4-methylphenoxy)phenyl]-3-(4-oxoquinazolin-3-yl)propanamide
CID 27147986
N-(2-chlorophenyl)-3-(1-methyl-4-oxopyrazolo[5,4-d]pyrimidin-5-yl)propanamide
CID 16590379
3-(1-methyl-4-oxopyrazolo[5,4-d]pyrimidin-5-yl)-N-phenylpropanamide
CID 17492925
N-[2-[3-(1-methyl-4-oxopyrazolo[5,4-d]pyrimidin-5-yl)propanoylamino]phenyl]benzamide
CID 33147932
N-[2-(4-methylphenoxy)phenyl]-3-(4-oxocinnolin-1-yl)propanamide
CID 51254853
3-[1-(4-methylphenyl)-4-oxopyrazolo[5,4-d]pyrimidin-5-yl]-N-naphthalen-1-ylpropanamide
CID 16883207
2-[1-(3,5-dimethylphenyl)-4-oxopyrazolo[5,4-d]pyrimidin-5-yl]-N-(2-phenoxyphenyl)acetamide
CID 30693016
2-[3-[1-(4-methylphenyl)-4-oxopyrazolo[5,4-d]pyrimidin-5-yl]propanoylamino]benzamide
CID 16883274
methyl 4,5-dimethoxy-2-[3-(1-methyl-4-oxopyrazolo[5,4-d]pyrimidin-5-yl)propanoylamino]benzoate
CID 16593148
N-(3-acetamidophenyl)-3-(1-methyl-4-oxopyrazolo[5,4-d]pyrimidin-5-yl)propanamide
CID 16590618
N-(2-methoxyphenyl)-2-[1-(4-methylphenyl)-4-oxopyrazolo[5,4-d]pyrimidin-5-yl]acetamide
CID 1433592
N-(4-acetylphenyl)-3-(1-methyl-4-oxopyrazolo[5,4-d]pyrimidin-5-yl)propanamide
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Frequently Asked Questions

What is the IUPAC name of 3-(1-methyl-4-oxopyrazolo[5,4-d]pyrimidin-5-yl)-N-[2-(4-methylphenoxy)phenyl]propanamide?
The IUPAC name of 3-(1-methyl-4-oxopyrazolo[5,4-d]pyrimidin-5-yl)-N-[2-(4-methylphenoxy)phenyl]propanamide (CID 16595195) is 3-(1-methyl-4-oxopyrazolo[5,4-d]pyrimidin-5-yl)-N-[2-(4-methylphenoxy)phenyl]propanamide.
What is the SMILES notation for 3-(1-methyl-4-oxopyrazolo[5,4-d]pyrimidin-5-yl)-N-[2-(4-methylphenoxy)phenyl]propanamide?
The canonical SMILES for 3-(1-methyl-4-oxopyrazolo[5,4-d]pyrimidin-5-yl)-N-[2-(4-methylphenoxy)phenyl]propanamide is Cc1ccc(Oc2ccccc2NC(=O)CCn2cnc3c(cnn3C)c2=O)cc1.
What is the InChIKey of 3-(1-methyl-4-oxopyrazolo[5,4-d]pyrimidin-5-yl)-N-[2-(4-methylphenoxy)phenyl]propanamide?
The InChIKey is YBJMIQHQUZQQHI-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21N5O3/c1-15-7-9-16(10-8-15)30-19-6-4-3-5-18(19)25-20(28)11-12-27-14-23-21-17(22(27)29)13-24-26(21)2/h3-10,13-14H,11-12H2,1-2H3,(H,25,28).
What are the key properties of 3-(1-methyl-4-oxopyrazolo[5,4-d]pyrimidin-5-yl)-N-[2-(4-methylphenoxy)phenyl]propanamide?
3-(1-methyl-4-oxopyrazolo[5,4-d]pyrimidin-5-yl)-N-[2-(4-methylphenoxy)phenyl]propanamide has a molecular weight of 403.44 g/mol, XLogP of 3.26, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1-methyl-4-oxopyrazolo[5,4-d]pyrimidin-5-yl)-N-[2-(4-methylphenoxy)phenyl]propanamide is sourced from PubChem (CID 16595195), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).