1-methyl-6-propyl-5-sulfanylidene-4H-pyrazolo[4,5-d]pyrimidin-7-one

C9H12N4OS — CID 45106007

IUPAC1-methyl-6-propyl-5-sulfanylidene-4H-pyrazolo[4,5-d]pyrimidin-7-one
SMILESCCCn1c(=S)[nH]c2cnn(C)c2c1=O
InChIInChI=1S/C9H12N4OS/c1-3-4-13-8(14)7-6(11-9(13)15)5-10-12(7)2/h5H,3-4H2,1-2H3,(H,11,15)
InChIKeyKOZXAJLCABYGFS-UHFFFAOYSA-N
MW224.29 g/mol
LogP1.20
Rot. Bonds2

About 1-methyl-6-propyl-5-sulfanylidene-4H-pyrazolo[4,5-d]pyrimidin-7-one

1-methyl-6-propyl-5-sulfanylidene-4H-pyrazolo[4,5-d]pyrimidin-7-one (PubChem CID 45106007) has the molecular formula C9H12N4OS and a molecular weight of 224.29 g/mol. Its IUPAC name is 1-methyl-6-propyl-5-sulfanylidene-4H-pyrazolo[4,5-d]pyrimidin-7-one.

Molecular Properties

Compound Name1-methyl-6-propyl-5-sulfanylidene-4H-pyrazolo[4,5-d]pyrimidin-7-one
PubChem CID45106007
Molecular FormulaC9H12N4OS
Molecular Weight224.29 g/mol
Exact Mass224.07
IUPAC Name1-methyl-6-propyl-5-sulfanylidene-4H-pyrazolo[4,5-d]pyrimidin-7-one
SMILESCCCn1c(=S)[nH]c2cnn(C)c2c1=O
InChIInChI=1S/C9H12N4OS/c1-3-4-13-8(14)7-6(11-9(13)15)5-10-12(7)2/h5H,3-4H2,1-2H3,(H,11,15)
InChIKeyKOZXAJLCABYGFS-UHFFFAOYSA-N
XLogP1.20
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 ≤ 51.20
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
4-amino-N,1-diethyl-1H-pyrazole-5-carboxamide
CID 19620408
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
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-amino-1-methyl-N-(1-methylpiperidin-4-yl)-1H-pyrazole-3-carboxamide
CID 65354973
4-amino-N-(2-fluoroethyl)-N,1-dimethylpyrazole-5-carboxamide
CID 89915231
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 1-methyl-6-propyl-5-sulfanylidene-4H-pyrazolo[4,5-d]pyrimidin-7-one?
The IUPAC name of 1-methyl-6-propyl-5-sulfanylidene-4H-pyrazolo[4,5-d]pyrimidin-7-one (CID 45106007) is 1-methyl-6-propyl-5-sulfanylidene-4H-pyrazolo[4,5-d]pyrimidin-7-one.
What is the SMILES notation for 1-methyl-6-propyl-5-sulfanylidene-4H-pyrazolo[4,5-d]pyrimidin-7-one?
The canonical SMILES for 1-methyl-6-propyl-5-sulfanylidene-4H-pyrazolo[4,5-d]pyrimidin-7-one is CCCn1c(=S)[nH]c2cnn(C)c2c1=O.
What is the InChIKey of 1-methyl-6-propyl-5-sulfanylidene-4H-pyrazolo[4,5-d]pyrimidin-7-one?
The InChIKey is KOZXAJLCABYGFS-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12N4OS/c1-3-4-13-8(14)7-6(11-9(13)15)5-10-12(7)2/h5H,3-4H2,1-2H3,(H,11,15).
What are the key properties of 1-methyl-6-propyl-5-sulfanylidene-4H-pyrazolo[4,5-d]pyrimidin-7-one?
1-methyl-6-propyl-5-sulfanylidene-4H-pyrazolo[4,5-d]pyrimidin-7-one has a molecular weight of 224.29 g/mol, XLogP of 1.20, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-6-propyl-5-sulfanylidene-4H-pyrazolo[4,5-d]pyrimidin-7-one is sourced from PubChem (CID 45106007), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).