1-[2-(2-butylsulfanylpropanoylamino)phenyl]pyrazole-3-carboxylic acid

C17H21N3O3S — CID 119206646

IUPAC1-[2-(2-butylsulfanylpropanoylamino)phenyl]pyrazole-3-carboxylic acid
SMILESCCCCSC(C)C(=O)Nc1ccccc1-n1ccc(C(=O)O)n1
InChIInChI=1S/C17H21N3O3S/c1-3-4-11-24-12(2)16(21)18-13-7-5-6-8-15(13)20-10-9-14(19-20)17(22)23/h5-10,12H,3-4,11H2,1-2H3,(H,18,21)(H,22,23)
InChIKeyMXTJTSWQXPBTGY-UHFFFAOYSA-N
MW347.44 g/mol
LogP3.43
Rot. Bonds8

About 1-[2-(2-butylsulfanylpropanoylamino)phenyl]pyrazole-3-carboxylic acid

1-[2-(2-butylsulfanylpropanoylamino)phenyl]pyrazole-3-carboxylic acid (PubChem CID 119206646) has the molecular formula C17H21N3O3S and a molecular weight of 347.44 g/mol. Its IUPAC name is 1-[2-(2-butylsulfanylpropanoylamino)phenyl]pyrazole-3-carboxylic acid.

Molecular Properties

Compound Name1-[2-(2-butylsulfanylpropanoylamino)phenyl]pyrazole-3-carboxylic acid
PubChem CID119206646
Molecular FormulaC17H21N3O3S
Molecular Weight347.44 g/mol
Exact Mass347.13
IUPAC Name1-[2-(2-butylsulfanylpropanoylamino)phenyl]pyrazole-3-carboxylic acid
SMILESCCCCSC(C)C(=O)Nc1ccccc1-n1ccc(C(=O)O)n1
InChIInChI=1S/C17H21N3O3S/c1-3-4-11-24-12(2)16(21)18-13-7-5-6-8-15(13)20-10-9-14(19-20)17(22)23/h5-10,12H,3-4,11H2,1-2H3,(H,18,21)(H,22,23)
InChIKeyMXTJTSWQXPBTGY-UHFFFAOYSA-N
XLogP3.43
TPSA84.22 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.44
LogP ≤ 53.43
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

1-[2-(hexanoylamino)phenyl]pyrazole-3-carboxylic acid
CID 119206620
1-[2-(butanoylamino)phenyl]pyrazole-3-carboxylic acid
CID 167950435
1-[2-[(2-butoxyacetyl)amino]phenyl]pyrazole-3-carboxylic acid
CID 119206655
2-butylsulfanyl-N-(2-methylsulfanylphenyl)propanamide
CID 78762081
2-butylsulfanyl-N-(2-phenylphenyl)propanamide
CID 112781235
N-[2-[[(2R)-2-butylsulfanylpropanoyl]amino]phenyl]pyrrolidine-1-carboxamide
CID 94802493
1-[2-(6-acetamidohexanoylamino)phenyl]pyrazole-3-carboxylic acid
CID 119206691
1-[2-[3-(3,5-dimethylpyrazol-1-yl)butanoylamino]phenyl]pyrazole-3-carboxylic acid
CID 119206644
2-butylsulfanyl-N-(3,5-dimethyl-1-phenylpyrazol-4-yl)propanamide
CID 134037906
1-[2-[3-(2,2-dimethylpropanoylamino)propanoylamino]phenyl]pyrazole-3-carboxylic acid
CID 119206710
1-[2-(cyclohexanecarbonylamino)phenyl]pyrazole-3-carboxylic acid
CID 119206628
1-[2-[[1-(dimethylcarbamoyl)piperidine-4-carbonyl]amino]phenyl]pyrazole-3-carboxylic acid
CID 119206700

Frequently Asked Questions

What is the IUPAC name of 1-[2-(2-butylsulfanylpropanoylamino)phenyl]pyrazole-3-carboxylic acid?
The IUPAC name of 1-[2-(2-butylsulfanylpropanoylamino)phenyl]pyrazole-3-carboxylic acid (CID 119206646) is 1-[2-(2-butylsulfanylpropanoylamino)phenyl]pyrazole-3-carboxylic acid.
What is the SMILES notation for 1-[2-(2-butylsulfanylpropanoylamino)phenyl]pyrazole-3-carboxylic acid?
The canonical SMILES for 1-[2-(2-butylsulfanylpropanoylamino)phenyl]pyrazole-3-carboxylic acid is CCCCSC(C)C(=O)Nc1ccccc1-n1ccc(C(=O)O)n1.
What is the InChIKey of 1-[2-(2-butylsulfanylpropanoylamino)phenyl]pyrazole-3-carboxylic acid?
The InChIKey is MXTJTSWQXPBTGY-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21N3O3S/c1-3-4-11-24-12(2)16(21)18-13-7-5-6-8-15(13)20-10-9-14(19-20)17(22)23/h5-10,12H,3-4,11H2,1-2H3,(H,18,21)(H,22,23).
What are the key properties of 1-[2-(2-butylsulfanylpropanoylamino)phenyl]pyrazole-3-carboxylic acid?
1-[2-(2-butylsulfanylpropanoylamino)phenyl]pyrazole-3-carboxylic acid has a molecular weight of 347.44 g/mol, XLogP of 3.43, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(2-butylsulfanylpropanoylamino)phenyl]pyrazole-3-carboxylic acid is sourced from PubChem (CID 119206646), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).