N-(1,3-benzodioxol-5-yl)-3-(4-oxo-1-phenyl-5H-pyrazolo[5,4-d]pyrimidin-6-yl)propanamide

C21H17N5O4 — CID 135616528

IUPACN-(1,3-benzodioxol-5-yl)-3-(4-oxo-1-phenyl-5H-pyrazolo[5,4-d]pyrimidin-6-yl)propanamide
SMILESO=C(CCc1nc2c(cnn2-c2ccccc2)c(=O)[nH]1)Nc1ccc2c(c1)OCO2
InChIInChI=1S/C21H17N5O4/c27-19(23-13-6-7-16-17(10-13)30-12-29-16)9-8-18-24-20-15(21(28)25-18)11-22-26(20)14-4-2-1-3-5-14/h1-7,10-11H,8-9,12H2,(H,23,27)(H,24,25,28)
InChIKeyQFFVEIMFVPSYDQ-UHFFFAOYSA-N
MW403.40 g/mol
LogP2.41
Rot. Bonds5

About N-(1,3-benzodioxol-5-yl)-3-(4-oxo-1-phenyl-5H-pyrazolo[5,4-d]pyrimidin-6-yl)propanamide

N-(1,3-benzodioxol-5-yl)-3-(4-oxo-1-phenyl-5H-pyrazolo[5,4-d]pyrimidin-6-yl)propanamide (PubChem CID 135616528) 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-phenyl-5H-pyrazolo[5,4-d]pyrimidin-6-yl)propanamide.

Molecular Properties

Compound NameN-(1,3-benzodioxol-5-yl)-3-(4-oxo-1-phenyl-5H-pyrazolo[5,4-d]pyrimidin-6-yl)propanamide
PubChem CID135616528
Molecular FormulaC21H17N5O4
Molecular Weight403.40 g/mol
Exact Mass403.13
IUPAC NameN-(1,3-benzodioxol-5-yl)-3-(4-oxo-1-phenyl-5H-pyrazolo[5,4-d]pyrimidin-6-yl)propanamide
SMILESO=C(CCc1nc2c(cnn2-c2ccccc2)c(=O)[nH]1)Nc1ccc2c(c1)OCO2
InChIInChI=1S/C21H17N5O4/c27-19(23-13-6-7-16-17(10-13)30-12-29-16)9-8-18-24-20-15(21(28)25-18)11-22-26(20)14-4-2-1-3-5-14/h1-7,10-11H,8-9,12H2,(H,23,27)(H,24,25,28)
InChIKeyQFFVEIMFVPSYDQ-UHFFFAOYSA-N
XLogP2.41
TPSA111.13 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.40
LogP ≤ 52.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

3-(4-oxo-1-phenyl-5H-pyrazolo[5,4-d]pyrimidin-6-yl)-N-phenylpropanamide
CID 135677117
N-(1,3-benzodioxol-5-yl)-3-(4-oxo-1-phenylpyrazolo[5,4-d]pyrimidin-5-yl)propanamide
CID 16882447
N-(1,3-benzodioxol-5-yl)-2-[[1-(4-methylphenyl)-4-oxo-5H-pyrazolo[5,4-d]pyrimidin-6-yl]sulfanyl]acetamide
CID 135468946
N-[2-(dimethylamino)-2-oxoethyl]-3-(4-oxo-1-phenyl-5H-pyrazolo[5,4-d]pyrimidin-6-yl)propanamide
CID 135733150
3-(4-oxo-1-phenyl-5H-pyrazolo[5,4-d]pyrimidin-6-yl)-N-[2-(2-oxopyrrolidin-1-yl)phenyl]propanamide
CID 135881413
N-[[1-(dimethylamino)cyclopropyl]methyl]-3-(4-oxo-1-phenyl-5H-pyrazolo[5,4-d]pyrimidin-6-yl)propanamide
CID 167987283
N-[1-[1-(hydroxymethyl)cyclopropyl]ethyl]-3-(4-oxo-1-phenyl-5H-pyrazolo[5,4-d]pyrimidin-6-yl)propanamide
CID 167798230
3-(4-oxo-1-phenyl-5H-pyrazolo[5,4-d]pyrimidin-6-yl)-N-(thiophen-2-ylmethyl)propanamide
CID 135623473
N-[3-(dimethylamino)propyl]-3-(4-oxo-1-phenyl-5H-pyrazolo[5,4-d]pyrimidin-6-yl)propanamide
CID 154799502
3-(4-oxo-1-phenyl-5H-pyrazolo[5,4-d]pyrimidin-6-yl)-N-[(2S)-2-phenylbutyl]propanamide
CID 135733152
N-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-(4-oxo-1-phenylpyrazolo[5,4-d]pyrimidin-5-yl)propanamide
CID 16882448
N-(1,3-benzodioxol-5-yl)-2-(5,7-dimethyl-4-oxo-3-phenylpyrrolo[3,4-d]pyridazin-6-yl)acetamide
CID 20893985

Frequently Asked Questions

What is the IUPAC name of N-(1,3-benzodioxol-5-yl)-3-(4-oxo-1-phenyl-5H-pyrazolo[5,4-d]pyrimidin-6-yl)propanamide?
The IUPAC name of N-(1,3-benzodioxol-5-yl)-3-(4-oxo-1-phenyl-5H-pyrazolo[5,4-d]pyrimidin-6-yl)propanamide (CID 135616528) is N-(1,3-benzodioxol-5-yl)-3-(4-oxo-1-phenyl-5H-pyrazolo[5,4-d]pyrimidin-6-yl)propanamide.
What is the SMILES notation for N-(1,3-benzodioxol-5-yl)-3-(4-oxo-1-phenyl-5H-pyrazolo[5,4-d]pyrimidin-6-yl)propanamide?
The canonical SMILES for N-(1,3-benzodioxol-5-yl)-3-(4-oxo-1-phenyl-5H-pyrazolo[5,4-d]pyrimidin-6-yl)propanamide is O=C(CCc1nc2c(cnn2-c2ccccc2)c(=O)[nH]1)Nc1ccc2c(c1)OCO2.
What is the InChIKey of N-(1,3-benzodioxol-5-yl)-3-(4-oxo-1-phenyl-5H-pyrazolo[5,4-d]pyrimidin-6-yl)propanamide?
The InChIKey is QFFVEIMFVPSYDQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17N5O4/c27-19(23-13-6-7-16-17(10-13)30-12-29-16)9-8-18-24-20-15(21(28)25-18)11-22-26(20)14-4-2-1-3-5-14/h1-7,10-11H,8-9,12H2,(H,23,27)(H,24,25,28).
What are the key properties of N-(1,3-benzodioxol-5-yl)-3-(4-oxo-1-phenyl-5H-pyrazolo[5,4-d]pyrimidin-6-yl)propanamide?
N-(1,3-benzodioxol-5-yl)-3-(4-oxo-1-phenyl-5H-pyrazolo[5,4-d]pyrimidin-6-yl)propanamide has a molecular weight of 403.40 g/mol, XLogP of 2.41, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1,3-benzodioxol-5-yl)-3-(4-oxo-1-phenyl-5H-pyrazolo[5,4-d]pyrimidin-6-yl)propanamide is sourced from PubChem (CID 135616528), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).