3-pyrazol-1-ylpropyl 3-phenylthiophene-2-carboxylate

C17H16N2O2S — CID 86900949

IUPAC3-pyrazol-1-ylpropyl 3-phenylthiophene-2-carboxylate
SMILESO=C(OCCCn1cccn1)c1sccc1-c1ccccc1
InChIInChI=1S/C17H16N2O2S/c20-17(21-12-5-11-19-10-4-9-18-19)16-15(8-13-22-16)14-6-2-1-3-7-14/h1-4,6-10,13H,5,11-12H2
InChIKeyMWNCNHGDHBJJQI-UHFFFAOYSA-N
MW312.39 g/mol
LogP3.86
Rot. Bonds6

About 3-pyrazol-1-ylpropyl 3-phenylthiophene-2-carboxylate

3-pyrazol-1-ylpropyl 3-phenylthiophene-2-carboxylate (PubChem CID 86900949) has the molecular formula C17H16N2O2S and a molecular weight of 312.39 g/mol. Its IUPAC name is 3-pyrazol-1-ylpropyl 3-phenylthiophene-2-carboxylate.

Molecular Properties

Compound Name3-pyrazol-1-ylpropyl 3-phenylthiophene-2-carboxylate
PubChem CID86900949
Molecular FormulaC17H16N2O2S
Molecular Weight312.39 g/mol
Exact Mass312.09
IUPAC Name3-pyrazol-1-ylpropyl 3-phenylthiophene-2-carboxylate
SMILESO=C(OCCCn1cccn1)c1sccc1-c1ccccc1
InChIInChI=1S/C17H16N2O2S/c20-17(21-12-5-11-19-10-4-9-18-19)16-15(8-13-22-16)14-6-2-1-3-7-14/h1-4,6-10,13H,5,11-12H2
InChIKeyMWNCNHGDHBJJQI-UHFFFAOYSA-N
XLogP3.86
TPSA44.12 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.39
LogP ≤ 53.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-pyrazol-1-ylpropyl 3-phenylthiophene-2-carboxylate?
The IUPAC name of 3-pyrazol-1-ylpropyl 3-phenylthiophene-2-carboxylate (CID 86900949) is 3-pyrazol-1-ylpropyl 3-phenylthiophene-2-carboxylate.
What is the SMILES notation for 3-pyrazol-1-ylpropyl 3-phenylthiophene-2-carboxylate?
The canonical SMILES for 3-pyrazol-1-ylpropyl 3-phenylthiophene-2-carboxylate is O=C(OCCCn1cccn1)c1sccc1-c1ccccc1.
What is the InChIKey of 3-pyrazol-1-ylpropyl 3-phenylthiophene-2-carboxylate?
The InChIKey is MWNCNHGDHBJJQI-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16N2O2S/c20-17(21-12-5-11-19-10-4-9-18-19)16-15(8-13-22-16)14-6-2-1-3-7-14/h1-4,6-10,13H,5,11-12H2.
What are the key properties of 3-pyrazol-1-ylpropyl 3-phenylthiophene-2-carboxylate?
3-pyrazol-1-ylpropyl 3-phenylthiophene-2-carboxylate has a molecular weight of 312.39 g/mol, XLogP of 3.86, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-pyrazol-1-ylpropyl 3-phenylthiophene-2-carboxylate is sourced from PubChem (CID 86900949), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).