5-amino-6-(1,3-benzodioxol-5-ylmethylsulfanyl)-1-phenylpyrazolo[5,4-d]pyrimidin-4-one

C19H15N5O3S — CID 1306372

IUPAC5-amino-6-(1,3-benzodioxol-5-ylmethylsulfanyl)-1-phenylpyrazolo[5,4-d]pyrimidin-4-one
SMILESNn1c(SCc2ccc3c(c2)OCO3)nc2c(cnn2-c2ccccc2)c1=O
InChIInChI=1S/C19H15N5O3S/c20-23-18(25)14-9-21-24(13-4-2-1-3-5-13)17(14)22-19(23)28-10-12-6-7-15-16(8-12)27-11-26-15/h1-9H,10-11,20H2
InChIKeyNNXAVPVRFBPVPE-UHFFFAOYSA-N
MW393.43 g/mol
LogP2.32
Rot. Bonds4

About 5-amino-6-(1,3-benzodioxol-5-ylmethylsulfanyl)-1-phenylpyrazolo[5,4-d]pyrimidin-4-one

5-amino-6-(1,3-benzodioxol-5-ylmethylsulfanyl)-1-phenylpyrazolo[5,4-d]pyrimidin-4-one (PubChem CID 1306372) has the molecular formula C19H15N5O3S and a molecular weight of 393.43 g/mol. Its IUPAC name is 5-amino-6-(1,3-benzodioxol-5-ylmethylsulfanyl)-1-phenylpyrazolo[5,4-d]pyrimidin-4-one.

Molecular Properties

Compound Name5-amino-6-(1,3-benzodioxol-5-ylmethylsulfanyl)-1-phenylpyrazolo[5,4-d]pyrimidin-4-one
PubChem CID1306372
Molecular FormulaC19H15N5O3S
Molecular Weight393.43 g/mol
Exact Mass393.09
IUPAC Name5-amino-6-(1,3-benzodioxol-5-ylmethylsulfanyl)-1-phenylpyrazolo[5,4-d]pyrimidin-4-one
SMILESNn1c(SCc2ccc3c(c2)OCO3)nc2c(cnn2-c2ccccc2)c1=O
InChIInChI=1S/C19H15N5O3S/c20-23-18(25)14-9-21-24(13-4-2-1-3-5-13)17(14)22-19(23)28-10-12-6-7-15-16(8-12)27-11-26-15/h1-9H,10-11,20H2
InChIKeyNNXAVPVRFBPVPE-UHFFFAOYSA-N
XLogP2.32
TPSA97.19 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.43
LogP ≤ 52.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Related Compounds

6-[(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)thio]-5-phenyl-1,5-dihydro-4H-pyrazolo[3,4-d]pyrimidin-4-one
CID 1284154
6-[1-(3-Methoxyphenyl)ethylsulfanyl]-1-methyl-5-phenylpyrazolo[5,4-d]pyrimidin-4-one
CID 164609136
6-[1-(4-Methoxyphenyl)ethylsulfanyl]-1-methyl-5-phenylpyrazolo[5,4-d]pyrimidin-4-one
CID 164628622
3-Anilino-1-[1-(1,3-benzodioxol-5-ylmethyl)-4-(cyanomethyl)piperidin-4-yl]pyrazole-4-carboxamide
CID 89462080
5-[(E)-1,3-benzodioxol-5-ylmethylideneamino]-1-benzylpyrazolo[5,4-d]pyrimidin-4-one
CID 73353735
5-[(Z)-1,3-benzodioxol-5-ylmethylideneamino]-6-methyl-1-phenylpyrazolo[5,4-d]pyrimidin-4-one
CID 5714614
5-amino-N-[(E)-1,3-benzodioxol-5-ylmethylideneamino]-1-phenylpyrazole-4-carboxamide
CID 9583773
(E)-3-(benzo[d][1,3]dioxol-5-yl)-N-(4-oxo-1-(p-tolyl)-1H-pyrazolo[3,4-d]pyrimidin-5(4H)-yl)acrylamide
CID 16804188
N-[2-(3,4-Dimethoxyphenyl)ethyl]-2-{[1-(4-methylphenyl)-4-oxo-1H,4H,5H-pyrazolo[3,4-D]pyrimidin-6-YL]sulfanyl}acetamide
CID 135410658
N-[2-(3,4-dimethoxyphenyl)ethyl]-2-[(4-oxo-1-phenyl-5H-pyrazolo[5,4-d]pyrimidin-6-yl)sulfanyl]acetamide
CID 135432084
N-(2H-1,3-Benzodioxol-5-YL)-2-{[1-(3,4-dimethylphenyl)-4-oxo-1H,4H,5H-pyrazolo[3,4-D]pyrimidin-6-YL]sulfanyl}acetamide
CID 135456859
N-(1,3-benzodioxol-5-yl)-2-[(4-oxo-1-phenyl-5H-pyrazolo[5,4-d]pyrimidin-6-yl)sulfanyl]acetamide
CID 135468345

Frequently Asked Questions

What is the IUPAC name of 5-amino-6-(1,3-benzodioxol-5-ylmethylsulfanyl)-1-phenylpyrazolo[5,4-d]pyrimidin-4-one?
The IUPAC name of 5-amino-6-(1,3-benzodioxol-5-ylmethylsulfanyl)-1-phenylpyrazolo[5,4-d]pyrimidin-4-one (CID 1306372) is 5-amino-6-(1,3-benzodioxol-5-ylmethylsulfanyl)-1-phenylpyrazolo[5,4-d]pyrimidin-4-one.
What is the SMILES notation for 5-amino-6-(1,3-benzodioxol-5-ylmethylsulfanyl)-1-phenylpyrazolo[5,4-d]pyrimidin-4-one?
The canonical SMILES for 5-amino-6-(1,3-benzodioxol-5-ylmethylsulfanyl)-1-phenylpyrazolo[5,4-d]pyrimidin-4-one is Nn1c(SCc2ccc3c(c2)OCO3)nc2c(cnn2-c2ccccc2)c1=O.
What is the InChIKey of 5-amino-6-(1,3-benzodioxol-5-ylmethylsulfanyl)-1-phenylpyrazolo[5,4-d]pyrimidin-4-one?
The InChIKey is NNXAVPVRFBPVPE-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H15N5O3S/c20-23-18(25)14-9-21-24(13-4-2-1-3-5-13)17(14)22-19(23)28-10-12-6-7-15-16(8-12)27-11-26-15/h1-9H,10-11,20H2.
What are the key properties of 5-amino-6-(1,3-benzodioxol-5-ylmethylsulfanyl)-1-phenylpyrazolo[5,4-d]pyrimidin-4-one?
5-amino-6-(1,3-benzodioxol-5-ylmethylsulfanyl)-1-phenylpyrazolo[5,4-d]pyrimidin-4-one has a molecular weight of 393.43 g/mol, XLogP of 2.32, 4 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 5-amino-6-(1,3-benzodioxol-5-ylmethylsulfanyl)-1-phenylpyrazolo[5,4-d]pyrimidin-4-one is sourced from PubChem (CID 1306372), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).