2-[[(E)-3-(1-methylpyrazol-4-yl)prop-2-enoyl]amino]-4-methylsulfanylbutanoic acid

C12H17N3O3S — CID 43353482

IUPAC2-[[(E)-3-(1-methylpyrazol-4-yl)prop-2-enoyl]amino]-4-methylsulfanylbutanoic acid
SMILESCSCCC(NC(=O)/C=C/c1cnn(C)c1)C(=O)O
InChIInChI=1S/C12H17N3O3S/c1-15-8-9(7-13-15)3-4-11(16)14-10(12(17)18)5-6-19-2/h3-4,7-8,10H,5-6H2,1-2H3,(H,14,16)(H,17,18)/b4-3+
InChIKeyCDEAXTRGQCBVMV-ONEGZZNKSA-N
MW283.35 g/mol
LogP0.76
Rot. Bonds7

About 2-[[(E)-3-(1-methylpyrazol-4-yl)prop-2-enoyl]amino]-4-methylsulfanylbutanoic acid

2-[[(E)-3-(1-methylpyrazol-4-yl)prop-2-enoyl]amino]-4-methylsulfanylbutanoic acid (PubChem CID 43353482) has the molecular formula C12H17N3O3S and a molecular weight of 283.35 g/mol. Its IUPAC name is 2-[[(E)-3-(1-methylpyrazol-4-yl)prop-2-enoyl]amino]-4-methylsulfanylbutanoic acid.

Molecular Properties

Compound Name2-[[(E)-3-(1-methylpyrazol-4-yl)prop-2-enoyl]amino]-4-methylsulfanylbutanoic acid
PubChem CID43353482
Molecular FormulaC12H17N3O3S
Molecular Weight283.35 g/mol
Exact Mass283.10
IUPAC Name2-[[(E)-3-(1-methylpyrazol-4-yl)prop-2-enoyl]amino]-4-methylsulfanylbutanoic acid
SMILESCSCCC(NC(=O)/C=C/c1cnn(C)c1)C(=O)O
InChIInChI=1S/C12H17N3O3S/c1-15-8-9(7-13-15)3-4-11(16)14-10(12(17)18)5-6-19-2/h3-4,7-8,10H,5-6H2,1-2H3,(H,14,16)(H,17,18)/b4-3+
InChIKeyCDEAXTRGQCBVMV-ONEGZZNKSA-N
XLogP0.76
TPSA84.22 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.35
LogP ≤ 50.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[[(E)-3-(1-methylpyrazol-4-yl)prop-2-enoyl]amino]-4-methylsulfanylbutanoic acid?
The IUPAC name of 2-[[(E)-3-(1-methylpyrazol-4-yl)prop-2-enoyl]amino]-4-methylsulfanylbutanoic acid (CID 43353482) is 2-[[(E)-3-(1-methylpyrazol-4-yl)prop-2-enoyl]amino]-4-methylsulfanylbutanoic acid.
What is the SMILES notation for 2-[[(E)-3-(1-methylpyrazol-4-yl)prop-2-enoyl]amino]-4-methylsulfanylbutanoic acid?
The canonical SMILES for 2-[[(E)-3-(1-methylpyrazol-4-yl)prop-2-enoyl]amino]-4-methylsulfanylbutanoic acid is CSCCC(NC(=O)/C=C/c1cnn(C)c1)C(=O)O.
What is the InChIKey of 2-[[(E)-3-(1-methylpyrazol-4-yl)prop-2-enoyl]amino]-4-methylsulfanylbutanoic acid?
The InChIKey is CDEAXTRGQCBVMV-ONEGZZNKSA-N. The full InChI is InChI=1S/C12H17N3O3S/c1-15-8-9(7-13-15)3-4-11(16)14-10(12(17)18)5-6-19-2/h3-4,7-8,10H,5-6H2,1-2H3,(H,14,16)(H,17,18)/b4-3+.
What are the key properties of 2-[[(E)-3-(1-methylpyrazol-4-yl)prop-2-enoyl]amino]-4-methylsulfanylbutanoic acid?
2-[[(E)-3-(1-methylpyrazol-4-yl)prop-2-enoyl]amino]-4-methylsulfanylbutanoic acid has a molecular weight of 283.35 g/mol, XLogP of 0.76, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(E)-3-(1-methylpyrazol-4-yl)prop-2-enoyl]amino]-4-methylsulfanylbutanoic acid is sourced from PubChem (CID 43353482), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).