4-[(E)-3-(1-methylpyrazol-4-yl)prop-2-enoyl]thiomorpholine-3-carboxylic acid

C12H15N3O3S — CID 78979559

IUPAC4-[(E)-3-(1-methylpyrazol-4-yl)prop-2-enoyl]thiomorpholine-3-carboxylic acid
SMILESCn1cc(/C=C/C(=O)N2CCSCC2C(=O)O)cn1
InChIInChI=1S/C12H15N3O3S/c1-14-7-9(6-13-14)2-3-11(16)15-4-5-19-8-10(15)12(17)18/h2-3,6-7,10H,4-5,8H2,1H3,(H,17,18)/b3-2+
InChIKeyKFPNOXPBTLBAJY-NSCUHMNNSA-N
MW281.34 g/mol
LogP0.46
Rot. Bonds3

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

4-[(E)-3-(1-methylpyrazol-4-yl)prop-2-enoyl]thiomorpholine-3-carboxylic acid (PubChem CID 78979559) has the molecular formula C12H15N3O3S and a molecular weight of 281.34 g/mol. Its IUPAC name is 4-[(E)-3-(1-methylpyrazol-4-yl)prop-2-enoyl]thiomorpholine-3-carboxylic acid.

Molecular Properties

Compound Name4-[(E)-3-(1-methylpyrazol-4-yl)prop-2-enoyl]thiomorpholine-3-carboxylic acid
PubChem CID78979559
Molecular FormulaC12H15N3O3S
Molecular Weight281.34 g/mol
Exact Mass281.08
IUPAC Name4-[(E)-3-(1-methylpyrazol-4-yl)prop-2-enoyl]thiomorpholine-3-carboxylic acid
SMILESCn1cc(/C=C/C(=O)N2CCSCC2C(=O)O)cn1
InChIInChI=1S/C12H15N3O3S/c1-14-7-9(6-13-14)2-3-11(16)15-4-5-19-8-10(15)12(17)18/h2-3,6-7,10H,4-5,8H2,1H3,(H,17,18)/b3-2+
InChIKeyKFPNOXPBTLBAJY-NSCUHMNNSA-N
XLogP0.46
TPSA75.43 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.34
LogP ≤ 50.46
H-Bond Donors ≤ 51
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 4-[(E)-3-(1-methylpyrazol-4-yl)prop-2-enoyl]thiomorpholine-3-carboxylic acid?
The IUPAC name of 4-[(E)-3-(1-methylpyrazol-4-yl)prop-2-enoyl]thiomorpholine-3-carboxylic acid (CID 78979559) is 4-[(E)-3-(1-methylpyrazol-4-yl)prop-2-enoyl]thiomorpholine-3-carboxylic acid.
What is the SMILES notation for 4-[(E)-3-(1-methylpyrazol-4-yl)prop-2-enoyl]thiomorpholine-3-carboxylic acid?
The canonical SMILES for 4-[(E)-3-(1-methylpyrazol-4-yl)prop-2-enoyl]thiomorpholine-3-carboxylic acid is Cn1cc(/C=C/C(=O)N2CCSCC2C(=O)O)cn1.
What is the InChIKey of 4-[(E)-3-(1-methylpyrazol-4-yl)prop-2-enoyl]thiomorpholine-3-carboxylic acid?
The InChIKey is KFPNOXPBTLBAJY-NSCUHMNNSA-N. The full InChI is InChI=1S/C12H15N3O3S/c1-14-7-9(6-13-14)2-3-11(16)15-4-5-19-8-10(15)12(17)18/h2-3,6-7,10H,4-5,8H2,1H3,(H,17,18)/b3-2+.
What are the key properties of 4-[(E)-3-(1-methylpyrazol-4-yl)prop-2-enoyl]thiomorpholine-3-carboxylic acid?
4-[(E)-3-(1-methylpyrazol-4-yl)prop-2-enoyl]thiomorpholine-3-carboxylic acid has a molecular weight of 281.34 g/mol, XLogP of 0.46, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(E)-3-(1-methylpyrazol-4-yl)prop-2-enoyl]thiomorpholine-3-carboxylic acid is sourced from PubChem (CID 78979559), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).