2,6-diethyl-5-sulfanylidene-4H-pyrazolo[4,3-d]pyrimidin-7-one

C9H12N4OS — CID 4863144

IUPAC2,6-diethyl-5-sulfanylidene-4H-pyrazolo[4,3-d]pyrimidin-7-one
SMILESCCn1cc2[nH]c(=S)n(CC)c(=O)c2n1
InChIInChI=1S/C9H12N4OS/c1-3-12-5-6-7(11-12)8(14)13(4-2)9(15)10-6/h5H,3-4H2,1-2H3,(H,10,15)
InChIKeyGMIPQYFDYDHBDQ-UHFFFAOYSA-N
MW224.29 g/mol
LogP1.30
Rot. Bonds2

About 2,6-diethyl-5-sulfanylidene-4H-pyrazolo[4,3-d]pyrimidin-7-one

2,6-diethyl-5-sulfanylidene-4H-pyrazolo[4,3-d]pyrimidin-7-one (PubChem CID 4863144) has the molecular formula C9H12N4OS and a molecular weight of 224.29 g/mol. Its IUPAC name is 2,6-diethyl-5-sulfanylidene-4H-pyrazolo[4,3-d]pyrimidin-7-one.

Molecular Properties

Compound Name2,6-diethyl-5-sulfanylidene-4H-pyrazolo[4,3-d]pyrimidin-7-one
PubChem CID4863144
Molecular FormulaC9H12N4OS
Molecular Weight224.29 g/mol
Exact Mass224.07
IUPAC Name2,6-diethyl-5-sulfanylidene-4H-pyrazolo[4,3-d]pyrimidin-7-one
SMILESCCn1cc2[nH]c(=S)n(CC)c(=O)c2n1
InChIInChI=1S/C9H12N4OS/c1-3-12-5-6-7(11-12)8(14)13(4-2)9(15)10-6/h5H,3-4H2,1-2H3,(H,10,15)
InChIKeyGMIPQYFDYDHBDQ-UHFFFAOYSA-N
XLogP1.30
TPSA55.61 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500224.29
LogP ≤ 51.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

4-(3-butylureido)-1-ethyl-1H-pyrazole-5-carboxamide
CID 661464
1-methyl-1H,4H,5H,6H,7H-pyrazolo(4,3-d)pyrimidine-5,7-dione
CID 9942242
3-amino-5-methyl-4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-4-one
CID 122673591
4,6-Dibutyl-2-methylsulfonylpyrazolo[4,3-d]pyrimidine-5,7-dione
CID 9928010
1-methyl-6-propyl-5-thioxo-5,6-dihydro-1H-pyrazolo[4,3-d]pyrimidin-7(4H)-one
CID 45106007
4-Methyl-5,7-dioxo-4,5,6,7-tetrahydro-pyrazolo[4,3-d]pyrimidine-2-carboxylic acid ethyl ester
CID 21582819
1-ethyl-4-[(N-propylcarbamoyl)amino]pyrazole-3-carboxamide
CID 17380916
4-[(Cyclohexylamino)carbonylamino]-1-methylpyrazole-3-carboxamide
CID 17383806
4-amino-1-methyl-N-(1-methylpiperidin-4-yl)-1H-pyrazole-3-carboxamide
CID 65354973
4,6-Dimethyl-1-(2,2,2-trifluoroethyl)pyrazolo[4,3-d]pyrimidine-5,7-dione
CID 124086382
4-Methyl-1-(2,2,2-trifluoroethyl)pyrazolo[4,3-d]pyrimidine-5,7-dione
CID 124086654
4-Methyl-6-[1-(methylaminooxy)ethyl]-1-(2,2,2-trifluoroethyl)pyrazolo[4,3-d]pyrimidine-5,7-dione
CID 134382200

Frequently Asked Questions

What is the IUPAC name of 2,6-diethyl-5-sulfanylidene-4H-pyrazolo[4,3-d]pyrimidin-7-one?
The IUPAC name of 2,6-diethyl-5-sulfanylidene-4H-pyrazolo[4,3-d]pyrimidin-7-one (CID 4863144) is 2,6-diethyl-5-sulfanylidene-4H-pyrazolo[4,3-d]pyrimidin-7-one.
What is the SMILES notation for 2,6-diethyl-5-sulfanylidene-4H-pyrazolo[4,3-d]pyrimidin-7-one?
The canonical SMILES for 2,6-diethyl-5-sulfanylidene-4H-pyrazolo[4,3-d]pyrimidin-7-one is CCn1cc2[nH]c(=S)n(CC)c(=O)c2n1.
What is the InChIKey of 2,6-diethyl-5-sulfanylidene-4H-pyrazolo[4,3-d]pyrimidin-7-one?
The InChIKey is GMIPQYFDYDHBDQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12N4OS/c1-3-12-5-6-7(11-12)8(14)13(4-2)9(15)10-6/h5H,3-4H2,1-2H3,(H,10,15).
What are the key properties of 2,6-diethyl-5-sulfanylidene-4H-pyrazolo[4,3-d]pyrimidin-7-one?
2,6-diethyl-5-sulfanylidene-4H-pyrazolo[4,3-d]pyrimidin-7-one has a molecular weight of 224.29 g/mol, XLogP of 1.30, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2,6-diethyl-5-sulfanylidene-4H-pyrazolo[4,3-d]pyrimidin-7-one is sourced from PubChem (CID 4863144), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).