(E)-3-[2-[(1-methylpyrazol-3-yl)carbamoyl]thiophen-3-yl]prop-2-enoic acid

C12H11N3O3S — CID 55238412

IUPAC(E)-3-[2-[(1-methylpyrazol-3-yl)carbamoyl]thiophen-3-yl]prop-2-enoic acid
SMILESCn1ccc(NC(=O)c2sccc2/C=C/C(=O)O)n1
InChIInChI=1S/C12H11N3O3S/c1-15-6-4-9(14-15)13-12(18)11-8(5-7-19-11)2-3-10(16)17/h2-7H,1H3,(H,16,17)(H,13,14,18)/b3-2+
InChIKeyGTOFNHCEDNOTSN-NSCUHMNNSA-N
MW277.31 g/mol
LogP1.83
Rot. Bonds4

About (E)-3-[2-[(1-methylpyrazol-3-yl)carbamoyl]thiophen-3-yl]prop-2-enoic acid

(E)-3-[2-[(1-methylpyrazol-3-yl)carbamoyl]thiophen-3-yl]prop-2-enoic acid (PubChem CID 55238412) has the molecular formula C12H11N3O3S and a molecular weight of 277.31 g/mol. Its IUPAC name is (E)-3-[2-[(1-methylpyrazol-3-yl)carbamoyl]thiophen-3-yl]prop-2-enoic acid.

Molecular Properties

Compound Name(E)-3-[2-[(1-methylpyrazol-3-yl)carbamoyl]thiophen-3-yl]prop-2-enoic acid
PubChem CID55238412
Molecular FormulaC12H11N3O3S
Molecular Weight277.31 g/mol
Exact Mass277.05
IUPAC Name(E)-3-[2-[(1-methylpyrazol-3-yl)carbamoyl]thiophen-3-yl]prop-2-enoic acid
SMILESCn1ccc(NC(=O)c2sccc2/C=C/C(=O)O)n1
InChIInChI=1S/C12H11N3O3S/c1-15-6-4-9(14-15)13-12(18)11-8(5-7-19-11)2-3-10(16)17/h2-7H,1H3,(H,16,17)(H,13,14,18)/b3-2+
InChIKeyGTOFNHCEDNOTSN-NSCUHMNNSA-N
XLogP1.83
TPSA84.22 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.31
LogP ≤ 51.83
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 (E)-3-[2-[(1-methylpyrazol-3-yl)carbamoyl]thiophen-3-yl]prop-2-enoic acid?
The IUPAC name of (E)-3-[2-[(1-methylpyrazol-3-yl)carbamoyl]thiophen-3-yl]prop-2-enoic acid (CID 55238412) is (E)-3-[2-[(1-methylpyrazol-3-yl)carbamoyl]thiophen-3-yl]prop-2-enoic acid.
What is the SMILES notation for (E)-3-[2-[(1-methylpyrazol-3-yl)carbamoyl]thiophen-3-yl]prop-2-enoic acid?
The canonical SMILES for (E)-3-[2-[(1-methylpyrazol-3-yl)carbamoyl]thiophen-3-yl]prop-2-enoic acid is Cn1ccc(NC(=O)c2sccc2/C=C/C(=O)O)n1.
What is the InChIKey of (E)-3-[2-[(1-methylpyrazol-3-yl)carbamoyl]thiophen-3-yl]prop-2-enoic acid?
The InChIKey is GTOFNHCEDNOTSN-NSCUHMNNSA-N. The full InChI is InChI=1S/C12H11N3O3S/c1-15-6-4-9(14-15)13-12(18)11-8(5-7-19-11)2-3-10(16)17/h2-7H,1H3,(H,16,17)(H,13,14,18)/b3-2+.
What are the key properties of (E)-3-[2-[(1-methylpyrazol-3-yl)carbamoyl]thiophen-3-yl]prop-2-enoic acid?
(E)-3-[2-[(1-methylpyrazol-3-yl)carbamoyl]thiophen-3-yl]prop-2-enoic acid has a molecular weight of 277.31 g/mol, XLogP of 1.83, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[2-[(1-methylpyrazol-3-yl)carbamoyl]thiophen-3-yl]prop-2-enoic acid is sourced from PubChem (CID 55238412), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).