2-[2-[(2,7-dimethylpyrazolo[1,5-a]pyrimidine-6-carbonyl)amino]ethylsulfanyl]acetic acid

C13H16N4O3S — CID 119241897

IUPAC2-[2-[(2,7-dimethylpyrazolo[1,5-a]pyrimidine-6-carbonyl)amino]ethylsulfanyl]acetic acid
SMILESCc1cc2ncc(C(=O)NCCSCC(=O)O)c(C)n2n1
InChIInChI=1S/C13H16N4O3S/c1-8-5-11-15-6-10(9(2)17(11)16-8)13(20)14-3-4-21-7-12(18)19/h5-6H,3-4,7H2,1-2H3,(H,14,20)(H,18,19)
InChIKeyMASMOAJFWZYHML-UHFFFAOYSA-N
MW308.36 g/mol
LogP0.89
Rot. Bonds6

About 2-[2-[(2,7-dimethylpyrazolo[1,5-a]pyrimidine-6-carbonyl)amino]ethylsulfanyl]acetic acid

2-[2-[(2,7-dimethylpyrazolo[1,5-a]pyrimidine-6-carbonyl)amino]ethylsulfanyl]acetic acid (PubChem CID 119241897) has the molecular formula C13H16N4O3S and a molecular weight of 308.36 g/mol. Its IUPAC name is 2-[2-[(2,7-dimethylpyrazolo[1,5-a]pyrimidine-6-carbonyl)amino]ethylsulfanyl]acetic acid.

Molecular Properties

Compound Name2-[2-[(2,7-dimethylpyrazolo[1,5-a]pyrimidine-6-carbonyl)amino]ethylsulfanyl]acetic acid
PubChem CID119241897
Molecular FormulaC13H16N4O3S
Molecular Weight308.36 g/mol
Exact Mass308.09
IUPAC Name2-[2-[(2,7-dimethylpyrazolo[1,5-a]pyrimidine-6-carbonyl)amino]ethylsulfanyl]acetic acid
SMILESCc1cc2ncc(C(=O)NCCSCC(=O)O)c(C)n2n1
InChIInChI=1S/C13H16N4O3S/c1-8-5-11-15-6-10(9(2)17(11)16-8)13(20)14-3-4-21-7-12(18)19/h5-6H,3-4,7H2,1-2H3,(H,14,20)(H,18,19)
InChIKeyMASMOAJFWZYHML-UHFFFAOYSA-N
XLogP0.89
TPSA96.59 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.36
LogP ≤ 50.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

2,7-dimethyl-N-[2-(2-methylpropanoylamino)ethyl]pyrazolo[1,5-a]pyrimidine-6-carboxamide
CID 24666481
2-[2-[(2,5-dimethylpyrazole-3-carbonyl)amino]ethylsulfanyl]acetic acid
CID 119242434
N-butan-2-yl-2,7-dimethylpyrazolo[1,5-a]pyrimidine-6-carboxamide
CID 60714205
2-[2-[(2,4-dimethylpyrimidine-5-carbonyl)amino]ethylsulfanyl]acetic acid
CID 120526606
N-[2-(2,4-dimethylphenoxy)ethyl]-2,7-dimethylpyrazolo[1,5-a]pyrimidine-6-carboxamide
CID 24641487
N-[1-(hydroxymethyl)cyclopropyl]-2,7-dimethylpyrazolo[1,5-a]pyrimidine-6-carboxamide
CID 115877516
2,7-dimethyl-N-propan-2-ylpyrazolo[1,5-a]pyrimidine-6-carboxamide
CID 60714222
2,7-dimethyl-N-[(5-methyl-1H-pyrazol-4-yl)methyl]pyrazolo[1,5-a]pyrimidine-6-carboxamide
CID 61003398
N-[1-(hydroxymethyl)cyclobutyl]-2,7-dimethylpyrazolo[1,5-a]pyrimidine-6-carboxamide
CID 115877997
2,7-dimethyl-N-[(2,4,5-trimethoxyphenyl)methyl]pyrazolo[1,5-a]pyrimidine-6-carboxamide
CID 24641471
2-[2-[(4-methylpyrimidine-5-carbonyl)amino]ethylsulfanyl]acetic acid
CID 120526403
7-methyl-2-phenyl-N-propylpyrazolo[1,5-a]pyrimidine-6-carboxamide
CID 5149768

Frequently Asked Questions

What is the IUPAC name of 2-[2-[(2,7-dimethylpyrazolo[1,5-a]pyrimidine-6-carbonyl)amino]ethylsulfanyl]acetic acid?
The IUPAC name of 2-[2-[(2,7-dimethylpyrazolo[1,5-a]pyrimidine-6-carbonyl)amino]ethylsulfanyl]acetic acid (CID 119241897) is 2-[2-[(2,7-dimethylpyrazolo[1,5-a]pyrimidine-6-carbonyl)amino]ethylsulfanyl]acetic acid.
What is the SMILES notation for 2-[2-[(2,7-dimethylpyrazolo[1,5-a]pyrimidine-6-carbonyl)amino]ethylsulfanyl]acetic acid?
The canonical SMILES for 2-[2-[(2,7-dimethylpyrazolo[1,5-a]pyrimidine-6-carbonyl)amino]ethylsulfanyl]acetic acid is Cc1cc2ncc(C(=O)NCCSCC(=O)O)c(C)n2n1.
What is the InChIKey of 2-[2-[(2,7-dimethylpyrazolo[1,5-a]pyrimidine-6-carbonyl)amino]ethylsulfanyl]acetic acid?
The InChIKey is MASMOAJFWZYHML-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16N4O3S/c1-8-5-11-15-6-10(9(2)17(11)16-8)13(20)14-3-4-21-7-12(18)19/h5-6H,3-4,7H2,1-2H3,(H,14,20)(H,18,19).
What are the key properties of 2-[2-[(2,7-dimethylpyrazolo[1,5-a]pyrimidine-6-carbonyl)amino]ethylsulfanyl]acetic acid?
2-[2-[(2,7-dimethylpyrazolo[1,5-a]pyrimidine-6-carbonyl)amino]ethylsulfanyl]acetic acid has a molecular weight of 308.36 g/mol, XLogP of 0.89, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[(2,7-dimethylpyrazolo[1,5-a]pyrimidine-6-carbonyl)amino]ethylsulfanyl]acetic acid is sourced from PubChem (CID 119241897), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).