2-ethyl-4-(1-methylpyrazol-4-yl)sulfanylbut-2-enoic acid

C10H14N2O2S — CID 77101933

IUPAC2-ethyl-4-(1-methylpyrazol-4-yl)sulfanylbut-2-enoic acid
SMILESCCC(=CCSc1cnn(C)c1)C(=O)O
InChIInChI=1S/C10H14N2O2S/c1-3-8(10(13)14)4-5-15-9-6-11-12(2)7-9/h4,6-7H,3,5H2,1-2H3,(H,13,14)
InChIKeyIDWAYWZXMNMOLZ-UHFFFAOYSA-N
MW226.30 g/mol
LogP1.93
Rot. Bonds5

About 2-ethyl-4-(1-methylpyrazol-4-yl)sulfanylbut-2-enoic acid

2-ethyl-4-(1-methylpyrazol-4-yl)sulfanylbut-2-enoic acid (PubChem CID 77101933) has the molecular formula C10H14N2O2S and a molecular weight of 226.30 g/mol. Its IUPAC name is 2-ethyl-4-(1-methylpyrazol-4-yl)sulfanylbut-2-enoic acid.

Molecular Properties

Compound Name2-ethyl-4-(1-methylpyrazol-4-yl)sulfanylbut-2-enoic acid
PubChem CID77101933
Molecular FormulaC10H14N2O2S
Molecular Weight226.30 g/mol
Exact Mass226.08
IUPAC Name2-ethyl-4-(1-methylpyrazol-4-yl)sulfanylbut-2-enoic acid
SMILESCCC(=CCSc1cnn(C)c1)C(=O)O
InChIInChI=1S/C10H14N2O2S/c1-3-8(10(13)14)4-5-15-9-6-11-12(2)7-9/h4,6-7H,3,5H2,1-2H3,(H,13,14)
InChIKeyIDWAYWZXMNMOLZ-UHFFFAOYSA-N
XLogP1.93
TPSA55.12 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.30
LogP ≤ 51.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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-ethyl-4-(1-methylpyrazol-4-yl)sulfanylbut-2-enoic acid?
The IUPAC name of 2-ethyl-4-(1-methylpyrazol-4-yl)sulfanylbut-2-enoic acid (CID 77101933) is 2-ethyl-4-(1-methylpyrazol-4-yl)sulfanylbut-2-enoic acid.
What is the SMILES notation for 2-ethyl-4-(1-methylpyrazol-4-yl)sulfanylbut-2-enoic acid?
The canonical SMILES for 2-ethyl-4-(1-methylpyrazol-4-yl)sulfanylbut-2-enoic acid is CCC(=CCSc1cnn(C)c1)C(=O)O.
What is the InChIKey of 2-ethyl-4-(1-methylpyrazol-4-yl)sulfanylbut-2-enoic acid?
The InChIKey is IDWAYWZXMNMOLZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H14N2O2S/c1-3-8(10(13)14)4-5-15-9-6-11-12(2)7-9/h4,6-7H,3,5H2,1-2H3,(H,13,14).
What are the key properties of 2-ethyl-4-(1-methylpyrazol-4-yl)sulfanylbut-2-enoic acid?
2-ethyl-4-(1-methylpyrazol-4-yl)sulfanylbut-2-enoic acid has a molecular weight of 226.30 g/mol, XLogP of 1.93, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethyl-4-(1-methylpyrazol-4-yl)sulfanylbut-2-enoic acid is sourced from PubChem (CID 77101933), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).