2-[2-[(2,5-dimethylpyrazole-3-carbonyl)amino]ethylsulfanyl]acetic acid

C10H15N3O3S — CID 119242434

IUPAC2-[2-[(2,5-dimethylpyrazole-3-carbonyl)amino]ethylsulfanyl]acetic acid
SMILESCc1cc(C(=O)NCCSCC(=O)O)n(C)n1
InChIInChI=1S/C10H15N3O3S/c1-7-5-8(13(2)12-7)10(16)11-3-4-17-6-9(14)15/h5H,3-4,6H2,1-2H3,(H,11,16)(H,14,15)
InChIKeyOCZXSJNMQLBZIP-UHFFFAOYSA-N
MW257.31 g/mol
LogP0.28
Rot. Bonds6

About 2-[2-[(2,5-dimethylpyrazole-3-carbonyl)amino]ethylsulfanyl]acetic acid

2-[2-[(2,5-dimethylpyrazole-3-carbonyl)amino]ethylsulfanyl]acetic acid (PubChem CID 119242434) has the molecular formula C10H15N3O3S and a molecular weight of 257.31 g/mol. Its IUPAC name is 2-[2-[(2,5-dimethylpyrazole-3-carbonyl)amino]ethylsulfanyl]acetic acid.

Molecular Properties

Compound Name2-[2-[(2,5-dimethylpyrazole-3-carbonyl)amino]ethylsulfanyl]acetic acid
PubChem CID119242434
Molecular FormulaC10H15N3O3S
Molecular Weight257.31 g/mol
Exact Mass257.08
IUPAC Name2-[2-[(2,5-dimethylpyrazole-3-carbonyl)amino]ethylsulfanyl]acetic acid
SMILESCc1cc(C(=O)NCCSCC(=O)O)n(C)n1
InChIInChI=1S/C10H15N3O3S/c1-7-5-8(13(2)12-7)10(16)11-3-4-17-6-9(14)15/h5H,3-4,6H2,1-2H3,(H,11,16)(H,14,15)
InChIKeyOCZXSJNMQLBZIP-UHFFFAOYSA-N
XLogP0.28
TPSA84.22 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.31
LogP ≤ 50.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-[2-[(2,7-dimethylpyrazolo[1,5-a]pyrimidine-6-carbonyl)amino]ethylsulfanyl]acetic acid
CID 119241897
1-[[(2,5-dimethylpyrazole-3-carbonyl)amino]methyl]cyclopropane-1-carboxylic acid
CID 115449752
2-[2-[(2,5,6-trimethyl-3-oxopyridazine-4-carbonyl)amino]ethylsulfanyl]acetic acid
CID 120526397
N-[2-(2-chloroethoxy)ethyl]-2,5-dimethylpyrazole-3-carboxamide
CID 114297735
N-(3-amino-3-hydroxyiminopropyl)-2,5-dimethylpyrazole-3-carboxamide
CID 77112141
N-[2-(4-hydroxyphenyl)ethyl]-2,5-dimethylpyrazole-3-carboxamide
CID 61357227
2,5-dimethyl-N-[2-(1,3,5-trimethylpyrazol-4-yl)ethyl]pyrazole-3-carboxamide
CID 87025021
2,5-dimethyl-N-(2-piperazin-1-ylethyl)pyrazole-3-carboxamide
CID 66127121
N-(2-ethylsulfanylethyl)-1-methyl-3-propylpyrazole-5-carboxamide
CID 70733343
ethyl 4-[(2,5-dimethylpyrazole-3-carbonyl)amino]butanoate
CID 61039145
2-[(2,5-dimethylpyrazole-3-carbonyl)amino]oxyacetic acid
CID 66129033
2,5-dimethyl-N-(2-piperazin-1-ylethyl)pyrazole-3-carboxamide;hydrochloride
CID 119447776

Frequently Asked Questions

What is the IUPAC name of 2-[2-[(2,5-dimethylpyrazole-3-carbonyl)amino]ethylsulfanyl]acetic acid?
The IUPAC name of 2-[2-[(2,5-dimethylpyrazole-3-carbonyl)amino]ethylsulfanyl]acetic acid (CID 119242434) is 2-[2-[(2,5-dimethylpyrazole-3-carbonyl)amino]ethylsulfanyl]acetic acid.
What is the SMILES notation for 2-[2-[(2,5-dimethylpyrazole-3-carbonyl)amino]ethylsulfanyl]acetic acid?
The canonical SMILES for 2-[2-[(2,5-dimethylpyrazole-3-carbonyl)amino]ethylsulfanyl]acetic acid is Cc1cc(C(=O)NCCSCC(=O)O)n(C)n1.
What is the InChIKey of 2-[2-[(2,5-dimethylpyrazole-3-carbonyl)amino]ethylsulfanyl]acetic acid?
The InChIKey is OCZXSJNMQLBZIP-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H15N3O3S/c1-7-5-8(13(2)12-7)10(16)11-3-4-17-6-9(14)15/h5H,3-4,6H2,1-2H3,(H,11,16)(H,14,15).
What are the key properties of 2-[2-[(2,5-dimethylpyrazole-3-carbonyl)amino]ethylsulfanyl]acetic acid?
2-[2-[(2,5-dimethylpyrazole-3-carbonyl)amino]ethylsulfanyl]acetic acid has a molecular weight of 257.31 g/mol, XLogP of 0.28, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[(2,5-dimethylpyrazole-3-carbonyl)amino]ethylsulfanyl]acetic acid is sourced from PubChem (CID 119242434), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).