4,5-dibromo-N-(3-pyrazol-1-ylpropyl)thiophene-2-carboxamide

C11H11Br2N3OS — CID 19332305

IUPAC4,5-dibromo-N-(3-pyrazol-1-ylpropyl)thiophene-2-carboxamide
SMILESO=C(NCCCn1cccn1)c1cc(Br)c(Br)s1
InChIInChI=1S/C11H11Br2N3OS/c12-8-7-9(18-10(8)13)11(17)14-3-1-5-16-6-2-4-15-16/h2,4,6-7H,1,3,5H2,(H,14,17)
InChIKeySQNUBSMKUNHKHV-UHFFFAOYSA-N
MW393.10 g/mol
LogP3.29
Rot. Bonds5

About 4,5-dibromo-N-(3-pyrazol-1-ylpropyl)thiophene-2-carboxamide

4,5-dibromo-N-(3-pyrazol-1-ylpropyl)thiophene-2-carboxamide (PubChem CID 19332305) has the molecular formula C11H11Br2N3OS and a molecular weight of 393.10 g/mol. Its IUPAC name is 4,5-dibromo-N-(3-pyrazol-1-ylpropyl)thiophene-2-carboxamide.

Molecular Properties

Compound Name4,5-dibromo-N-(3-pyrazol-1-ylpropyl)thiophene-2-carboxamide
PubChem CID19332305
Molecular FormulaC11H11Br2N3OS
Molecular Weight393.10 g/mol
Exact Mass390.90
IUPAC Name4,5-dibromo-N-(3-pyrazol-1-ylpropyl)thiophene-2-carboxamide
SMILESO=C(NCCCn1cccn1)c1cc(Br)c(Br)s1
InChIInChI=1S/C11H11Br2N3OS/c12-8-7-9(18-10(8)13)11(17)14-3-1-5-16-6-2-4-15-16/h2,4,6-7H,1,3,5H2,(H,14,17)
InChIKeySQNUBSMKUNHKHV-UHFFFAOYSA-N
XLogP3.29
TPSA46.92 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.10
LogP ≤ 53.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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 4,5-dibromo-N-(3-pyrazol-1-ylpropyl)thiophene-2-carboxamide?
The IUPAC name of 4,5-dibromo-N-(3-pyrazol-1-ylpropyl)thiophene-2-carboxamide (CID 19332305) is 4,5-dibromo-N-(3-pyrazol-1-ylpropyl)thiophene-2-carboxamide.
What is the SMILES notation for 4,5-dibromo-N-(3-pyrazol-1-ylpropyl)thiophene-2-carboxamide?
The canonical SMILES for 4,5-dibromo-N-(3-pyrazol-1-ylpropyl)thiophene-2-carboxamide is O=C(NCCCn1cccn1)c1cc(Br)c(Br)s1.
What is the InChIKey of 4,5-dibromo-N-(3-pyrazol-1-ylpropyl)thiophene-2-carboxamide?
The InChIKey is SQNUBSMKUNHKHV-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11Br2N3OS/c12-8-7-9(18-10(8)13)11(17)14-3-1-5-16-6-2-4-15-16/h2,4,6-7H,1,3,5H2,(H,14,17).
What are the key properties of 4,5-dibromo-N-(3-pyrazol-1-ylpropyl)thiophene-2-carboxamide?
4,5-dibromo-N-(3-pyrazol-1-ylpropyl)thiophene-2-carboxamide has a molecular weight of 393.10 g/mol, XLogP of 3.29, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4,5-dibromo-N-(3-pyrazol-1-ylpropyl)thiophene-2-carboxamide is sourced from PubChem (CID 19332305), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).