2-[(4-oxo-1-phenyl-5H-pyrazolo[5,4-d]pyrimidin-6-yl)sulfanyl]-N-(propylcarbamoyl)acetamide

C17H18N6O3S — CID 136960038

IUPAC2-[(4-oxo-1-phenyl-5H-pyrazolo[5,4-d]pyrimidin-6-yl)sulfanyl]-N-(propylcarbamoyl)acetamide
SMILESCCCNC(=O)NC(=O)CSc1nc2c(cnn2-c2ccccc2)c(=O)[nH]1
InChIInChI=1S/C17H18N6O3S/c1-2-8-18-16(26)20-13(24)10-27-17-21-14-12(15(25)22-17)9-19-23(14)11-6-4-3-5-7-11/h3-7,9H,2,8,10H2,1H3,(H,21,22,25)(H2,18,20,24,26)
InChIKeyJVUUUVBKRCGFEI-UHFFFAOYSA-N
MW386.44 g/mol
LogP1.44
Rot. Bonds6

About 2-[(4-oxo-1-phenyl-5H-pyrazolo[5,4-d]pyrimidin-6-yl)sulfanyl]-N-(propylcarbamoyl)acetamide

2-[(4-oxo-1-phenyl-5H-pyrazolo[5,4-d]pyrimidin-6-yl)sulfanyl]-N-(propylcarbamoyl)acetamide (PubChem CID 136960038) has the molecular formula C17H18N6O3S and a molecular weight of 386.44 g/mol. Its IUPAC name is 2-[(4-oxo-1-phenyl-5H-pyrazolo[5,4-d]pyrimidin-6-yl)sulfanyl]-N-(propylcarbamoyl)acetamide.

Molecular Properties

Compound Name2-[(4-oxo-1-phenyl-5H-pyrazolo[5,4-d]pyrimidin-6-yl)sulfanyl]-N-(propylcarbamoyl)acetamide
PubChem CID136960038
Molecular FormulaC17H18N6O3S
Molecular Weight386.44 g/mol
Exact Mass386.12
IUPAC Name2-[(4-oxo-1-phenyl-5H-pyrazolo[5,4-d]pyrimidin-6-yl)sulfanyl]-N-(propylcarbamoyl)acetamide
SMILESCCCNC(=O)NC(=O)CSc1nc2c(cnn2-c2ccccc2)c(=O)[nH]1
InChIInChI=1S/C17H18N6O3S/c1-2-8-18-16(26)20-13(24)10-27-17-21-14-12(15(25)22-17)9-19-23(14)11-6-4-3-5-7-11/h3-7,9H,2,8,10H2,1H3,(H,21,22,25)(H2,18,20,24,26)
InChIKeyJVUUUVBKRCGFEI-UHFFFAOYSA-N
XLogP1.44
TPSA121.77 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.44
LogP ≤ 51.44
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Related Compounds

2-[[1-(4-chlorophenyl)-4-oxo-5H-pyrazolo[5,4-d]pyrimidin-6-yl]sulfanyl]-N-propylacetamide
CID 135884273
N-naphthalen-1-yl-2-[(4-oxo-1-phenyl-5H-pyrazolo[5,4-d]pyrimidin-6-yl)sulfanyl]acetamide
CID 135620276
N,N-diethyl-2-[(4-oxo-1-phenyl-5H-pyrazolo[5,4-d]pyrimidin-6-yl)sulfanyl]acetamide
CID 135543515
6-(3,3-dimethyl-2-oxobutyl)sulfanyl-1-phenyl-5H-pyrazolo[5,4-d]pyrimidin-4-one
CID 135813345
N,N-dimethyl-2-[(4-oxo-1-phenyl-5H-pyrazolo[5,4-d]pyrimidin-6-yl)sulfanyl]acetamide
CID 135697638
N-[(1R,2S)-2-methylcyclohexyl]-2-[(4-oxo-1-phenyl-5H-pyrazolo[5,4-d]pyrimidin-6-yl)sulfanyl]acetamide
CID 136906034
ethyl 2-[[2-[[1-(4-methoxyphenyl)-4-oxo-5H-pyrazolo[5,4-d]pyrimidin-6-yl]sulfanyl]acetyl]amino]acetate
CID 136637678
2-[(4-oxo-1-phenyl-5H-pyrazolo[5,4-d]pyrimidin-6-yl)sulfanyl]-N-(1,3-thiazol-2-yl)acetamide
CID 135496720
1-(4-methylphenyl)-6-phenacylsulfanyl-5H-pyrazolo[5,4-d]pyrimidin-4-one
CID 135464775
ethyl (2R)-2-[(4-oxo-1-phenyl-5H-pyrazolo[5,4-d]pyrimidin-6-yl)sulfanyl]propanoate
CID 136801862
6-butan-2-ylsulfanyl-1-phenyl-5H-pyrazolo[5,4-d]pyrimidin-4-one
CID 135468804
ethyl 2-[[2-[[1-(4-chlorophenyl)-4-oxo-5H-pyrazolo[5,4-d]pyrimidin-6-yl]sulfanyl]acetyl]amino]acetate
CID 135893342

Frequently Asked Questions

What is the IUPAC name of 2-[(4-oxo-1-phenyl-5H-pyrazolo[5,4-d]pyrimidin-6-yl)sulfanyl]-N-(propylcarbamoyl)acetamide?
The IUPAC name of 2-[(4-oxo-1-phenyl-5H-pyrazolo[5,4-d]pyrimidin-6-yl)sulfanyl]-N-(propylcarbamoyl)acetamide (CID 136960038) is 2-[(4-oxo-1-phenyl-5H-pyrazolo[5,4-d]pyrimidin-6-yl)sulfanyl]-N-(propylcarbamoyl)acetamide.
What is the SMILES notation for 2-[(4-oxo-1-phenyl-5H-pyrazolo[5,4-d]pyrimidin-6-yl)sulfanyl]-N-(propylcarbamoyl)acetamide?
The canonical SMILES for 2-[(4-oxo-1-phenyl-5H-pyrazolo[5,4-d]pyrimidin-6-yl)sulfanyl]-N-(propylcarbamoyl)acetamide is CCCNC(=O)NC(=O)CSc1nc2c(cnn2-c2ccccc2)c(=O)[nH]1.
What is the InChIKey of 2-[(4-oxo-1-phenyl-5H-pyrazolo[5,4-d]pyrimidin-6-yl)sulfanyl]-N-(propylcarbamoyl)acetamide?
The InChIKey is JVUUUVBKRCGFEI-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18N6O3S/c1-2-8-18-16(26)20-13(24)10-27-17-21-14-12(15(25)22-17)9-19-23(14)11-6-4-3-5-7-11/h3-7,9H,2,8,10H2,1H3,(H,21,22,25)(H2,18,20,24,26).
What are the key properties of 2-[(4-oxo-1-phenyl-5H-pyrazolo[5,4-d]pyrimidin-6-yl)sulfanyl]-N-(propylcarbamoyl)acetamide?
2-[(4-oxo-1-phenyl-5H-pyrazolo[5,4-d]pyrimidin-6-yl)sulfanyl]-N-(propylcarbamoyl)acetamide has a molecular weight of 386.44 g/mol, XLogP of 1.44, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-oxo-1-phenyl-5H-pyrazolo[5,4-d]pyrimidin-6-yl)sulfanyl]-N-(propylcarbamoyl)acetamide is sourced from PubChem (CID 136960038), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).