3-[4-[(2-methylpyrazol-3-yl)carbamoyl]thiophen-2-yl]prop-2-enoic acid

C12H11N3O3S — CID 79692102

IUPAC3-[4-[(2-methylpyrazol-3-yl)carbamoyl]thiophen-2-yl]prop-2-enoic acid
SMILESCn1nccc1NC(=O)c1csc(C=CC(=O)O)c1
InChIInChI=1S/C12H11N3O3S/c1-15-10(4-5-13-15)14-12(18)8-6-9(19-7-8)2-3-11(16)17/h2-7H,1H3,(H,14,18)(H,16,17)
InChIKeyHIYJUCKFNBFHFM-UHFFFAOYSA-N
MW277.31 g/mol
LogP1.83
Rot. Bonds4

About 3-[4-[(2-methylpyrazol-3-yl)carbamoyl]thiophen-2-yl]prop-2-enoic acid

3-[4-[(2-methylpyrazol-3-yl)carbamoyl]thiophen-2-yl]prop-2-enoic acid (PubChem CID 79692102) has the molecular formula C12H11N3O3S and a molecular weight of 277.31 g/mol. Its IUPAC name is 3-[4-[(2-methylpyrazol-3-yl)carbamoyl]thiophen-2-yl]prop-2-enoic acid.

Molecular Properties

Compound Name3-[4-[(2-methylpyrazol-3-yl)carbamoyl]thiophen-2-yl]prop-2-enoic acid
PubChem CID79692102
Molecular FormulaC12H11N3O3S
Molecular Weight277.31 g/mol
Exact Mass277.05
IUPAC Name3-[4-[(2-methylpyrazol-3-yl)carbamoyl]thiophen-2-yl]prop-2-enoic acid
SMILESCn1nccc1NC(=O)c1csc(C=CC(=O)O)c1
InChIInChI=1S/C12H11N3O3S/c1-15-10(4-5-13-15)14-12(18)8-6-9(19-7-8)2-3-11(16)17/h2-7H,1H3,(H,14,18)(H,16,17)
InChIKeyHIYJUCKFNBFHFM-UHFFFAOYSA-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 3-[4-[(2-methylpyrazol-3-yl)carbamoyl]thiophen-2-yl]prop-2-enoic acid?
The IUPAC name of 3-[4-[(2-methylpyrazol-3-yl)carbamoyl]thiophen-2-yl]prop-2-enoic acid (CID 79692102) is 3-[4-[(2-methylpyrazol-3-yl)carbamoyl]thiophen-2-yl]prop-2-enoic acid.
What is the SMILES notation for 3-[4-[(2-methylpyrazol-3-yl)carbamoyl]thiophen-2-yl]prop-2-enoic acid?
The canonical SMILES for 3-[4-[(2-methylpyrazol-3-yl)carbamoyl]thiophen-2-yl]prop-2-enoic acid is Cn1nccc1NC(=O)c1csc(C=CC(=O)O)c1.
What is the InChIKey of 3-[4-[(2-methylpyrazol-3-yl)carbamoyl]thiophen-2-yl]prop-2-enoic acid?
The InChIKey is HIYJUCKFNBFHFM-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11N3O3S/c1-15-10(4-5-13-15)14-12(18)8-6-9(19-7-8)2-3-11(16)17/h2-7H,1H3,(H,14,18)(H,16,17).
What are the key properties of 3-[4-[(2-methylpyrazol-3-yl)carbamoyl]thiophen-2-yl]prop-2-enoic acid?
3-[4-[(2-methylpyrazol-3-yl)carbamoyl]thiophen-2-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 3-[4-[(2-methylpyrazol-3-yl)carbamoyl]thiophen-2-yl]prop-2-enoic acid is sourced from PubChem (CID 79692102), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).