3-[2-[[1-(4-fluoro-3-methoxyphenyl)pyrazole-3-carbonyl]amino]ethyldisulfanyl]propanoic acid

C16H18FN3O4S2 — CID 166424932

IUPAC3-[2-[[1-(4-fluoro-3-methoxyphenyl)pyrazole-3-carbonyl]amino]ethyldisulfanyl]propanoic acid
SMILESCOc1cc(-n2ccc(C(=O)NCCSSCCC(=O)O)n2)ccc1F
InChIInChI=1S/C16H18FN3O4S2/c1-24-14-10-11(2-3-12(14)17)20-7-4-13(19-20)16(23)18-6-9-26-25-8-5-15(21)22/h2-4,7,10H,5-6,8-9H2,1H3,(H,18,23)(H,21,22)
InChIKeyYKIIHHQXPUDMGO-UHFFFAOYSA-N
MW399.47 g/mol
LogP2.61
Rot. Bonds10

About 3-[2-[[1-(4-fluoro-3-methoxyphenyl)pyrazole-3-carbonyl]amino]ethyldisulfanyl]propanoic acid

3-[2-[[1-(4-fluoro-3-methoxyphenyl)pyrazole-3-carbonyl]amino]ethyldisulfanyl]propanoic acid (PubChem CID 166424932) has the molecular formula C16H18FN3O4S2 and a molecular weight of 399.47 g/mol. Its IUPAC name is 3-[2-[[1-(4-fluoro-3-methoxyphenyl)pyrazole-3-carbonyl]amino]ethyldisulfanyl]propanoic acid.

Molecular Properties

Compound Name3-[2-[[1-(4-fluoro-3-methoxyphenyl)pyrazole-3-carbonyl]amino]ethyldisulfanyl]propanoic acid
PubChem CID166424932
Molecular FormulaC16H18FN3O4S2
Molecular Weight399.47 g/mol
Exact Mass399.07
IUPAC Name3-[2-[[1-(4-fluoro-3-methoxyphenyl)pyrazole-3-carbonyl]amino]ethyldisulfanyl]propanoic acid
SMILESCOc1cc(-n2ccc(C(=O)NCCSSCCC(=O)O)n2)ccc1F
InChIInChI=1S/C16H18FN3O4S2/c1-24-14-10-11(2-3-12(14)17)20-7-4-13(19-20)16(23)18-6-9-26-25-8-5-15(21)22/h2-4,7,10H,5-6,8-9H2,1H3,(H,18,23)(H,21,22)
InChIKeyYKIIHHQXPUDMGO-UHFFFAOYSA-N
XLogP2.61
TPSA93.45 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.47
LogP ≤ 52.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

1-(4-chlorophenyl)-N-(2-propan-2-ylsulfanylethyl)pyrazole-3-carboxamide
CID 146087634
6-[[1-(3,4-dichlorophenyl)pyrazole-3-carbonyl]amino]hexanoic acid
CID 119220055
1-phenyl-N-(2-phenylsulfanylethyl)pyrazole-3-carboxamide
CID 39943724
6-[[1-(2-fluorophenyl)pyrazole-3-carbonyl]amino]hexanoic acid
CID 119219679
N-(3-aminopropyl)-1-(4-methoxyphenyl)pyrazole-3-carboxamide;hydrochloride
CID 119407978
1-(4-fluoro-3-methoxyphenyl)-4-hydroxypyrazole-3-carboxylic acid
CID 114840299
N-[2-[(3-fluoro-4-methylbenzoyl)amino]ethyl]-1-(4-fluorophenyl)pyrazole-3-carboxamide
CID 38827016
7-[[1-(4-fluoro-2-methylphenyl)pyrazole-3-carbonyl]amino]heptanoic acid
CID 120524082
N-(3-acetamidopropyl)-1-(4-fluorophenyl)pyrazole-3-carboxamide
CID 38047231
6-[(4-fluoro-3-methoxybenzoyl)amino]hexanoic acid
CID 81283430
1-(4-amino-3-methoxyphenyl)-N,N-dimethylpyrazole-3-carboxamide
CID 64781320
3-[2-[(3,4-dimethoxy-2-methylbenzoyl)amino]ethyldisulfanyl]propanoic acid
CID 166422703

Frequently Asked Questions

What is the IUPAC name of 3-[2-[[1-(4-fluoro-3-methoxyphenyl)pyrazole-3-carbonyl]amino]ethyldisulfanyl]propanoic acid?
The IUPAC name of 3-[2-[[1-(4-fluoro-3-methoxyphenyl)pyrazole-3-carbonyl]amino]ethyldisulfanyl]propanoic acid (CID 166424932) is 3-[2-[[1-(4-fluoro-3-methoxyphenyl)pyrazole-3-carbonyl]amino]ethyldisulfanyl]propanoic acid.
What is the SMILES notation for 3-[2-[[1-(4-fluoro-3-methoxyphenyl)pyrazole-3-carbonyl]amino]ethyldisulfanyl]propanoic acid?
The canonical SMILES for 3-[2-[[1-(4-fluoro-3-methoxyphenyl)pyrazole-3-carbonyl]amino]ethyldisulfanyl]propanoic acid is COc1cc(-n2ccc(C(=O)NCCSSCCC(=O)O)n2)ccc1F.
What is the InChIKey of 3-[2-[[1-(4-fluoro-3-methoxyphenyl)pyrazole-3-carbonyl]amino]ethyldisulfanyl]propanoic acid?
The InChIKey is YKIIHHQXPUDMGO-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18FN3O4S2/c1-24-14-10-11(2-3-12(14)17)20-7-4-13(19-20)16(23)18-6-9-26-25-8-5-15(21)22/h2-4,7,10H,5-6,8-9H2,1H3,(H,18,23)(H,21,22).
What are the key properties of 3-[2-[[1-(4-fluoro-3-methoxyphenyl)pyrazole-3-carbonyl]amino]ethyldisulfanyl]propanoic acid?
3-[2-[[1-(4-fluoro-3-methoxyphenyl)pyrazole-3-carbonyl]amino]ethyldisulfanyl]propanoic acid has a molecular weight of 399.47 g/mol, XLogP of 2.61, 10 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[[1-(4-fluoro-3-methoxyphenyl)pyrazole-3-carbonyl]amino]ethyldisulfanyl]propanoic acid is sourced from PubChem (CID 166424932), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).