3-(3-hydroxyprop-1-ynyl)-N-(2-methylpyrazol-3-yl)thiophene-2-carboxamide

C12H11N3O2S — CID 63796091

IUPAC3-(3-hydroxyprop-1-ynyl)-N-(2-methylpyrazol-3-yl)thiophene-2-carboxamide
SMILESCn1nccc1NC(=O)c1sccc1C#CCO
InChIInChI=1S/C12H11N3O2S/c1-15-10(4-6-13-15)14-12(17)11-9(3-2-7-16)5-8-18-11/h4-6,8,16H,7H2,1H3,(H,14,17)
InChIKeyKDJJZHJMRLAHJX-UHFFFAOYSA-N
MW261.31 g/mol
LogP1.08
Rot. Bonds2

About 3-(3-hydroxyprop-1-ynyl)-N-(2-methylpyrazol-3-yl)thiophene-2-carboxamide

3-(3-hydroxyprop-1-ynyl)-N-(2-methylpyrazol-3-yl)thiophene-2-carboxamide (PubChem CID 63796091) has the molecular formula C12H11N3O2S and a molecular weight of 261.31 g/mol. Its IUPAC name is 3-(3-hydroxyprop-1-ynyl)-N-(2-methylpyrazol-3-yl)thiophene-2-carboxamide.

Molecular Properties

Compound Name3-(3-hydroxyprop-1-ynyl)-N-(2-methylpyrazol-3-yl)thiophene-2-carboxamide
PubChem CID63796091
Molecular FormulaC12H11N3O2S
Molecular Weight261.31 g/mol
Exact Mass261.06
IUPAC Name3-(3-hydroxyprop-1-ynyl)-N-(2-methylpyrazol-3-yl)thiophene-2-carboxamide
SMILESCn1nccc1NC(=O)c1sccc1C#CCO
InChIInChI=1S/C12H11N3O2S/c1-15-10(4-6-13-15)14-12(17)11-9(3-2-7-16)5-8-18-11/h4-6,8,16H,7H2,1H3,(H,14,17)
InChIKeyKDJJZHJMRLAHJX-UHFFFAOYSA-N
XLogP1.08
TPSA67.15 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.31
LogP ≤ 51.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-(3-hydroxyprop-1-ynyl)-N-(2-methylpyrazol-3-yl)thiophene-2-carboxamide?
The IUPAC name of 3-(3-hydroxyprop-1-ynyl)-N-(2-methylpyrazol-3-yl)thiophene-2-carboxamide (CID 63796091) is 3-(3-hydroxyprop-1-ynyl)-N-(2-methylpyrazol-3-yl)thiophene-2-carboxamide.
What is the SMILES notation for 3-(3-hydroxyprop-1-ynyl)-N-(2-methylpyrazol-3-yl)thiophene-2-carboxamide?
The canonical SMILES for 3-(3-hydroxyprop-1-ynyl)-N-(2-methylpyrazol-3-yl)thiophene-2-carboxamide is Cn1nccc1NC(=O)c1sccc1C#CCO.
What is the InChIKey of 3-(3-hydroxyprop-1-ynyl)-N-(2-methylpyrazol-3-yl)thiophene-2-carboxamide?
The InChIKey is KDJJZHJMRLAHJX-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11N3O2S/c1-15-10(4-6-13-15)14-12(17)11-9(3-2-7-16)5-8-18-11/h4-6,8,16H,7H2,1H3,(H,14,17).
What are the key properties of 3-(3-hydroxyprop-1-ynyl)-N-(2-methylpyrazol-3-yl)thiophene-2-carboxamide?
3-(3-hydroxyprop-1-ynyl)-N-(2-methylpyrazol-3-yl)thiophene-2-carboxamide has a molecular weight of 261.31 g/mol, XLogP of 1.08, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-hydroxyprop-1-ynyl)-N-(2-methylpyrazol-3-yl)thiophene-2-carboxamide is sourced from PubChem (CID 63796091), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).