4-methylsulfanyl-2-(1H-pyrazole-4-carbonylamino)butanoic acid

C9H13N3O3S — CID 43565579

IUPAC4-methylsulfanyl-2-(1H-pyrazole-4-carbonylamino)butanoic acid
SMILESCSCCC(NC(=O)c1cn[nH]c1)C(=O)O
InChIInChI=1S/C9H13N3O3S/c1-16-3-2-7(9(14)15)12-8(13)6-4-10-11-5-6/h4-5,7H,2-3H2,1H3,(H,10,11)(H,12,13)(H,14,15)
InChIKeyUNWJQBKGYHJIIF-UHFFFAOYSA-N
MW243.29 g/mol
LogP0.35
Rot. Bonds6

About 4-methylsulfanyl-2-(1H-pyrazole-4-carbonylamino)butanoic acid

4-methylsulfanyl-2-(1H-pyrazole-4-carbonylamino)butanoic acid (PubChem CID 43565579) has the molecular formula C9H13N3O3S and a molecular weight of 243.29 g/mol. Its IUPAC name is 4-methylsulfanyl-2-(1H-pyrazole-4-carbonylamino)butanoic acid.

Molecular Properties

Compound Name4-methylsulfanyl-2-(1H-pyrazole-4-carbonylamino)butanoic acid
PubChem CID43565579
Molecular FormulaC9H13N3O3S
Molecular Weight243.29 g/mol
Exact Mass243.07
IUPAC Name4-methylsulfanyl-2-(1H-pyrazole-4-carbonylamino)butanoic acid
SMILESCSCCC(NC(=O)c1cn[nH]c1)C(=O)O
InChIInChI=1S/C9H13N3O3S/c1-16-3-2-7(9(14)15)12-8(13)6-4-10-11-5-6/h4-5,7H,2-3H2,1H3,(H,10,11)(H,12,13)(H,14,15)
InChIKeyUNWJQBKGYHJIIF-UHFFFAOYSA-N
XLogP0.35
TPSA95.08 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.29
LogP ≤ 50.35
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-methylsulfanyl-2-(1H-pyrazole-4-carbonylamino)butanoic acid?
The IUPAC name of 4-methylsulfanyl-2-(1H-pyrazole-4-carbonylamino)butanoic acid (CID 43565579) is 4-methylsulfanyl-2-(1H-pyrazole-4-carbonylamino)butanoic acid.
What is the SMILES notation for 4-methylsulfanyl-2-(1H-pyrazole-4-carbonylamino)butanoic acid?
The canonical SMILES for 4-methylsulfanyl-2-(1H-pyrazole-4-carbonylamino)butanoic acid is CSCCC(NC(=O)c1cn[nH]c1)C(=O)O.
What is the InChIKey of 4-methylsulfanyl-2-(1H-pyrazole-4-carbonylamino)butanoic acid?
The InChIKey is UNWJQBKGYHJIIF-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13N3O3S/c1-16-3-2-7(9(14)15)12-8(13)6-4-10-11-5-6/h4-5,7H,2-3H2,1H3,(H,10,11)(H,12,13)(H,14,15).
What are the key properties of 4-methylsulfanyl-2-(1H-pyrazole-4-carbonylamino)butanoic acid?
4-methylsulfanyl-2-(1H-pyrazole-4-carbonylamino)butanoic acid has a molecular weight of 243.29 g/mol, XLogP of 0.35, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methylsulfanyl-2-(1H-pyrazole-4-carbonylamino)butanoic acid is sourced from PubChem (CID 43565579), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).