6-chloro-2-ethylsulfanyl-5-methyl-7-oxo-1H-pyrazolo[1,5-a]pyrimidine-3-carboxylic acid

C10H10ClN3O3S — CID 102534363

IUPAC6-chloro-2-ethylsulfanyl-5-methyl-7-oxo-1H-pyrazolo[1,5-a]pyrimidine-3-carboxylic acid
SMILESCCSc1[nH]n2c(=O)c(Cl)c(C)nc2c1C(=O)O
InChIInChI=1S/C10H10ClN3O3S/c1-3-18-8-5(10(16)17)7-12-4(2)6(11)9(15)14(7)13-8/h13H,3H2,1-2H3,(H,16,17)
InChIKeyJLAWUKNGKLSXSN-UHFFFAOYSA-N
MW287.73 g/mol
LogP1.79
Rot. Bonds3

About 6-chloro-2-ethylsulfanyl-5-methyl-7-oxo-1H-pyrazolo[1,5-a]pyrimidine-3-carboxylic acid

6-chloro-2-ethylsulfanyl-5-methyl-7-oxo-1H-pyrazolo[1,5-a]pyrimidine-3-carboxylic acid (PubChem CID 102534363) has the molecular formula C10H10ClN3O3S and a molecular weight of 287.73 g/mol. Its IUPAC name is 6-chloro-2-ethylsulfanyl-5-methyl-7-oxo-1H-pyrazolo[1,5-a]pyrimidine-3-carboxylic acid.

Molecular Properties

Compound Name6-chloro-2-ethylsulfanyl-5-methyl-7-oxo-1H-pyrazolo[1,5-a]pyrimidine-3-carboxylic acid
PubChem CID102534363
Molecular FormulaC10H10ClN3O3S
Molecular Weight287.73 g/mol
Exact Mass287.01
IUPAC Name6-chloro-2-ethylsulfanyl-5-methyl-7-oxo-1H-pyrazolo[1,5-a]pyrimidine-3-carboxylic acid
SMILESCCSc1[nH]n2c(=O)c(Cl)c(C)nc2c1C(=O)O
InChIInChI=1S/C10H10ClN3O3S/c1-3-18-8-5(10(16)17)7-12-4(2)6(11)9(15)14(7)13-8/h13H,3H2,1-2H3,(H,16,17)
InChIKeyJLAWUKNGKLSXSN-UHFFFAOYSA-N
XLogP1.79
TPSA87.46 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.73
LogP ≤ 51.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 6-chloro-2-ethylsulfanyl-5-methyl-7-oxo-1H-pyrazolo[1,5-a]pyrimidine-3-carboxylic acid with MolForge

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Related Compounds

6-[(4-chlorophenyl)methyl]-2,5-dimethyl-7-oxo-1H-pyrazolo[1,5-a]pyrimidine-3-carboxylic acid
CID 82273286
6-[(2-chlorophenyl)methyl]-2,5-dimethyl-7-oxo-1H-pyrazolo[1,5-a]pyrimidine-3-carboxylic acid
CID 71695537
6-chloro-N-(2-methoxyethyl)-5-methyl-7-oxo-1H-pyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 126479547
6-chloro-3-(4-fluorophenyl)-2,5-dimethyl-1H-pyrazolo[1,5-a]pyrimidin-7-one
CID 1447958
2-(2-amino-5-chloro-6-methylpyrimidin-4-yl)sulfanylacetic acid
CID 3728937
4-ethylsulfanyl-2,6-dimethylpyridine-3-carboxylic acid
CID 81053869
2,5-dimethyl-7-oxo-1H-pyrazolo[1,5-a]pyrimidine-3-carboxylic acid
CID 43839796
3-chloro-2-methyl-6,7-dihydro-5H-pyrrolo[3,4-b]pyridine-4-carboxylic acid
CID 96612804
ethyl 6-[(2-fluorophenyl)methyl]-2,5-dimethyl-7-oxo-1H-pyrazolo[1,5-a]pyrimidine-3-carboxylate
CID 82273376
4-[2-(diethylamino)-2-oxoethyl]sulfanyl-6-methyl-2-oxo-1H-pyrimidine-5-carboxylic acid
CID 43350691
6-benzyl-2,5-dimethyl-3-(trifluoromethyl)-1H-pyrazolo[1,5-a]pyrimidin-7-one
CID 155184493
6-[(4-chlorophenyl)methyl]-5-methyl-3-(piperidine-1-carbonyl)-1H-pyrazolo[1,5-a]pyrimidin-7-one
CID 6619197

Frequently Asked Questions

What is the IUPAC name of 6-chloro-2-ethylsulfanyl-5-methyl-7-oxo-1H-pyrazolo[1,5-a]pyrimidine-3-carboxylic acid?
The IUPAC name of 6-chloro-2-ethylsulfanyl-5-methyl-7-oxo-1H-pyrazolo[1,5-a]pyrimidine-3-carboxylic acid (CID 102534363) is 6-chloro-2-ethylsulfanyl-5-methyl-7-oxo-1H-pyrazolo[1,5-a]pyrimidine-3-carboxylic acid.
What is the SMILES notation for 6-chloro-2-ethylsulfanyl-5-methyl-7-oxo-1H-pyrazolo[1,5-a]pyrimidine-3-carboxylic acid?
The canonical SMILES for 6-chloro-2-ethylsulfanyl-5-methyl-7-oxo-1H-pyrazolo[1,5-a]pyrimidine-3-carboxylic acid is CCSc1[nH]n2c(=O)c(Cl)c(C)nc2c1C(=O)O.
What is the InChIKey of 6-chloro-2-ethylsulfanyl-5-methyl-7-oxo-1H-pyrazolo[1,5-a]pyrimidine-3-carboxylic acid?
The InChIKey is JLAWUKNGKLSXSN-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H10ClN3O3S/c1-3-18-8-5(10(16)17)7-12-4(2)6(11)9(15)14(7)13-8/h13H,3H2,1-2H3,(H,16,17).
What are the key properties of 6-chloro-2-ethylsulfanyl-5-methyl-7-oxo-1H-pyrazolo[1,5-a]pyrimidine-3-carboxylic acid?
6-chloro-2-ethylsulfanyl-5-methyl-7-oxo-1H-pyrazolo[1,5-a]pyrimidine-3-carboxylic acid has a molecular weight of 287.73 g/mol, XLogP of 1.79, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-2-ethylsulfanyl-5-methyl-7-oxo-1H-pyrazolo[1,5-a]pyrimidine-3-carboxylic acid is sourced from PubChem (CID 102534363), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).