3,6-dibromo-N-butylpyrazolo[1,5-a]pyrimidine-2-carboxamide

C11H12Br2N4O — CID 3094294

IUPAC3,6-dibromo-N-butylpyrazolo[1,5-a]pyrimidine-2-carboxamide
SMILESCCCCNC(=O)c1nn2cc(Br)cnc2c1Br
InChIInChI=1S/C11H12Br2N4O/c1-2-3-4-14-11(18)9-8(13)10-15-5-7(12)6-17(10)16-9/h5-6H,2-4H2,1H3,(H,14,18)
InChIKeyHIZFJNRXCAZKQD-UHFFFAOYSA-N
MW376.05 g/mol
LogP2.78
Rot. Bonds4

About 3,6-dibromo-N-butylpyrazolo[1,5-a]pyrimidine-2-carboxamide

3,6-dibromo-N-butylpyrazolo[1,5-a]pyrimidine-2-carboxamide (PubChem CID 3094294) has the molecular formula C11H12Br2N4O and a molecular weight of 376.05 g/mol. Its IUPAC name is 3,6-dibromo-N-butylpyrazolo[1,5-a]pyrimidine-2-carboxamide.

Molecular Properties

Compound Name3,6-dibromo-N-butylpyrazolo[1,5-a]pyrimidine-2-carboxamide
PubChem CID3094294
Molecular FormulaC11H12Br2N4O
Molecular Weight376.05 g/mol
Exact Mass373.94
IUPAC Name3,6-dibromo-N-butylpyrazolo[1,5-a]pyrimidine-2-carboxamide
SMILESCCCCNC(=O)c1nn2cc(Br)cnc2c1Br
InChIInChI=1S/C11H12Br2N4O/c1-2-3-4-14-11(18)9-8(13)10-15-5-7(12)6-17(10)16-9/h5-6H,2-4H2,1H3,(H,14,18)
InChIKeyHIZFJNRXCAZKQD-UHFFFAOYSA-N
XLogP2.78
TPSA59.29 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.05
LogP ≤ 52.78
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 3,6-dibromo-N-butylpyrazolo[1,5-a]pyrimidine-2-carboxamide?
The IUPAC name of 3,6-dibromo-N-butylpyrazolo[1,5-a]pyrimidine-2-carboxamide (CID 3094294) is 3,6-dibromo-N-butylpyrazolo[1,5-a]pyrimidine-2-carboxamide.
What is the SMILES notation for 3,6-dibromo-N-butylpyrazolo[1,5-a]pyrimidine-2-carboxamide?
The canonical SMILES for 3,6-dibromo-N-butylpyrazolo[1,5-a]pyrimidine-2-carboxamide is CCCCNC(=O)c1nn2cc(Br)cnc2c1Br.
What is the InChIKey of 3,6-dibromo-N-butylpyrazolo[1,5-a]pyrimidine-2-carboxamide?
The InChIKey is HIZFJNRXCAZKQD-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12Br2N4O/c1-2-3-4-14-11(18)9-8(13)10-15-5-7(12)6-17(10)16-9/h5-6H,2-4H2,1H3,(H,14,18).
What are the key properties of 3,6-dibromo-N-butylpyrazolo[1,5-a]pyrimidine-2-carboxamide?
3,6-dibromo-N-butylpyrazolo[1,5-a]pyrimidine-2-carboxamide has a molecular weight of 376.05 g/mol, XLogP of 2.78, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3,6-dibromo-N-butylpyrazolo[1,5-a]pyrimidine-2-carboxamide is sourced from PubChem (CID 3094294), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).