N-(1,3-benzodioxol-5-yl)-3-(4-oxo-1-phenylpyrazolo[5,4-d]pyrimidin-5-yl)propanamide

C21H17N5O4 — CID 16882447

IUPACN-(1,3-benzodioxol-5-yl)-3-(4-oxo-1-phenylpyrazolo[5,4-d]pyrimidin-5-yl)propanamide
SMILESO=C(CCn1cnc2c(cnn2-c2ccccc2)c1=O)Nc1ccc2c(c1)OCO2
InChIInChI=1S/C21H17N5O4/c27-19(24-14-6-7-17-18(10-14)30-13-29-17)8-9-25-12-22-20-16(21(25)28)11-23-26(20)15-4-2-1-3-5-15/h1-7,10-12H,8-9,13H2,(H,24,27)
InChIKeyDIFFLTCXMOWOPO-UHFFFAOYSA-N
MW403.40 g/mol
LogP2.34
Rot. Bonds5

About N-(1,3-benzodioxol-5-yl)-3-(4-oxo-1-phenylpyrazolo[5,4-d]pyrimidin-5-yl)propanamide

N-(1,3-benzodioxol-5-yl)-3-(4-oxo-1-phenylpyrazolo[5,4-d]pyrimidin-5-yl)propanamide (PubChem CID 16882447) has the molecular formula C21H17N5O4 and a molecular weight of 403.40 g/mol. Its IUPAC name is N-(1,3-benzodioxol-5-yl)-3-(4-oxo-1-phenylpyrazolo[5,4-d]pyrimidin-5-yl)propanamide.

Molecular Properties

Compound NameN-(1,3-benzodioxol-5-yl)-3-(4-oxo-1-phenylpyrazolo[5,4-d]pyrimidin-5-yl)propanamide
PubChem CID16882447
Molecular FormulaC21H17N5O4
Molecular Weight403.40 g/mol
Exact Mass403.13
IUPAC NameN-(1,3-benzodioxol-5-yl)-3-(4-oxo-1-phenylpyrazolo[5,4-d]pyrimidin-5-yl)propanamide
SMILESO=C(CCn1cnc2c(cnn2-c2ccccc2)c1=O)Nc1ccc2c(c1)OCO2
InChIInChI=1S/C21H17N5O4/c27-19(24-14-6-7-17-18(10-14)30-13-29-17)8-9-25-12-22-20-16(21(25)28)11-23-26(20)15-4-2-1-3-5-15/h1-7,10-12H,8-9,13H2,(H,24,27)
InChIKeyDIFFLTCXMOWOPO-UHFFFAOYSA-N
XLogP2.34
TPSA100.27 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.40
LogP ≤ 52.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

N-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-(4-oxo-1-phenylpyrazolo[5,4-d]pyrimidin-5-yl)propanamide
CID 16882448
N-(3-fluoro-4-methylphenyl)-3-(4-oxo-1-phenylpyrazolo[5,4-d]pyrimidin-5-yl)propanamide
CID 16882453
N-(1,2-oxazol-3-yl)-3-(4-oxo-1-phenylpyrazolo[5,4-d]pyrimidin-5-yl)propanamide
CID 16882476
3-[1-(4-fluorophenyl)-4-oxopyrazolo[5,4-d]pyrimidin-5-yl]-N-phenylpropanamide
CID 16882781
N-(1,3-benzodioxol-5-yl)-3-(4-oxo-1-phenyl-5H-pyrazolo[5,4-d]pyrimidin-6-yl)propanamide
CID 135616528
N-(2,4-dichlorophenyl)-3-(4-oxo-1-phenylpyrazolo[5,4-d]pyrimidin-5-yl)propanamide
CID 16882430
N-(3-acetamidophenyl)-3-[1-(4-fluorophenyl)-4-oxopyrazolo[5,4-d]pyrimidin-5-yl]propanamide
CID 16882882
N-(1,3-benzodioxol-5-yl)-2-(1-tert-butyl-4-oxopyrazolo[5,4-d]pyrimidin-5-yl)acetamide
CID 3237029
N-(1,3-benzodioxol-5-yl)-2-(5,7-dimethyl-4-oxo-3-phenylpyrrolo[3,4-d]pyridazin-6-yl)acetamide
CID 20893985
N-(2,3-dihydro-1,4-benzodioxin-6-ylcarbamoyl)-2-[1-(3,5-dimethylphenyl)-4-oxopyrazolo[5,4-d]pyrimidin-5-yl]acetamide
CID 30693957
N-(3-acetylphenyl)-2-(4-oxo-1-phenylpyrazolo[5,4-d]pyrimidin-5-yl)acetamide
CID 7679719
3-(1-methyl-4-oxopyrazolo[5,4-d]pyrimidin-5-yl)-N-phenylpropanamide
CID 17492925

Frequently Asked Questions

What is the IUPAC name of N-(1,3-benzodioxol-5-yl)-3-(4-oxo-1-phenylpyrazolo[5,4-d]pyrimidin-5-yl)propanamide?
The IUPAC name of N-(1,3-benzodioxol-5-yl)-3-(4-oxo-1-phenylpyrazolo[5,4-d]pyrimidin-5-yl)propanamide (CID 16882447) is N-(1,3-benzodioxol-5-yl)-3-(4-oxo-1-phenylpyrazolo[5,4-d]pyrimidin-5-yl)propanamide.
What is the SMILES notation for N-(1,3-benzodioxol-5-yl)-3-(4-oxo-1-phenylpyrazolo[5,4-d]pyrimidin-5-yl)propanamide?
The canonical SMILES for N-(1,3-benzodioxol-5-yl)-3-(4-oxo-1-phenylpyrazolo[5,4-d]pyrimidin-5-yl)propanamide is O=C(CCn1cnc2c(cnn2-c2ccccc2)c1=O)Nc1ccc2c(c1)OCO2.
What is the InChIKey of N-(1,3-benzodioxol-5-yl)-3-(4-oxo-1-phenylpyrazolo[5,4-d]pyrimidin-5-yl)propanamide?
The InChIKey is DIFFLTCXMOWOPO-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17N5O4/c27-19(24-14-6-7-17-18(10-14)30-13-29-17)8-9-25-12-22-20-16(21(25)28)11-23-26(20)15-4-2-1-3-5-15/h1-7,10-12H,8-9,13H2,(H,24,27).
What are the key properties of N-(1,3-benzodioxol-5-yl)-3-(4-oxo-1-phenylpyrazolo[5,4-d]pyrimidin-5-yl)propanamide?
N-(1,3-benzodioxol-5-yl)-3-(4-oxo-1-phenylpyrazolo[5,4-d]pyrimidin-5-yl)propanamide has a molecular weight of 403.40 g/mol, XLogP of 2.34, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1,3-benzodioxol-5-yl)-3-(4-oxo-1-phenylpyrazolo[5,4-d]pyrimidin-5-yl)propanamide is sourced from PubChem (CID 16882447), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).