3-N-(4-bromophenyl)-1-N-butylpyrazole-1,3-dicarboxamide

C15H17BrN4O2 — CID 3591431

IUPAC3-N-(4-bromophenyl)-1-N-butylpyrazole-1,3-dicarboxamide
SMILESCCCCNC(=O)n1ccc(C(=O)Nc2ccc(Br)cc2)n1
InChIInChI=1S/C15H17BrN4O2/c1-2-3-9-17-15(22)20-10-8-13(19-20)14(21)18-12-6-4-11(16)5-7-12/h4-8,10H,2-3,9H2,1H3,(H,17,22)(H,18,21)
InChIKeyRFIROJNAUPVTGL-UHFFFAOYSA-N
MW365.23 g/mol
LogP3.26
Rot. Bonds5

About 3-N-(4-bromophenyl)-1-N-butylpyrazole-1,3-dicarboxamide

3-N-(4-bromophenyl)-1-N-butylpyrazole-1,3-dicarboxamide (PubChem CID 3591431) has the molecular formula C15H17BrN4O2 and a molecular weight of 365.23 g/mol. Its IUPAC name is 3-N-(4-bromophenyl)-1-N-butylpyrazole-1,3-dicarboxamide.

Molecular Properties

Compound Name3-N-(4-bromophenyl)-1-N-butylpyrazole-1,3-dicarboxamide
PubChem CID3591431
Molecular FormulaC15H17BrN4O2
Molecular Weight365.23 g/mol
Exact Mass364.05
IUPAC Name3-N-(4-bromophenyl)-1-N-butylpyrazole-1,3-dicarboxamide
SMILESCCCCNC(=O)n1ccc(C(=O)Nc2ccc(Br)cc2)n1
InChIInChI=1S/C15H17BrN4O2/c1-2-3-9-17-15(22)20-10-8-13(19-20)14(21)18-12-6-4-11(16)5-7-12/h4-8,10H,2-3,9H2,1H3,(H,17,22)(H,18,21)
InChIKeyRFIROJNAUPVTGL-UHFFFAOYSA-N
XLogP3.26
TPSA76.02 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.23
LogP ≤ 53.26
H-Bond Donors ≤ 52
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-N-(4-bromophenyl)-1-N-butylpyrazole-1,3-dicarboxamide?
The IUPAC name of 3-N-(4-bromophenyl)-1-N-butylpyrazole-1,3-dicarboxamide (CID 3591431) is 3-N-(4-bromophenyl)-1-N-butylpyrazole-1,3-dicarboxamide.
What is the SMILES notation for 3-N-(4-bromophenyl)-1-N-butylpyrazole-1,3-dicarboxamide?
The canonical SMILES for 3-N-(4-bromophenyl)-1-N-butylpyrazole-1,3-dicarboxamide is CCCCNC(=O)n1ccc(C(=O)Nc2ccc(Br)cc2)n1.
What is the InChIKey of 3-N-(4-bromophenyl)-1-N-butylpyrazole-1,3-dicarboxamide?
The InChIKey is RFIROJNAUPVTGL-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17BrN4O2/c1-2-3-9-17-15(22)20-10-8-13(19-20)14(21)18-12-6-4-11(16)5-7-12/h4-8,10H,2-3,9H2,1H3,(H,17,22)(H,18,21).
What are the key properties of 3-N-(4-bromophenyl)-1-N-butylpyrazole-1,3-dicarboxamide?
3-N-(4-bromophenyl)-1-N-butylpyrazole-1,3-dicarboxamide has a molecular weight of 365.23 g/mol, XLogP of 3.26, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-N-(4-bromophenyl)-1-N-butylpyrazole-1,3-dicarboxamide is sourced from PubChem (CID 3591431), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).