2-bromo-N-[1-(5-phenyl-1H-pyrazol-3-yl)piperidin-3-yl]benzamide

C21H21BrN4O — CID 91887748

IUPAC2-bromo-N-[1-(5-phenyl-1H-pyrazol-3-yl)piperidin-3-yl]benzamide
SMILESO=C(NC1CCCN(c2cc(-c3ccccc3)[nH]n2)C1)c1ccccc1Br
InChIInChI=1S/C21H21BrN4O/c22-18-11-5-4-10-17(18)21(27)23-16-9-6-12-26(14-16)20-13-19(24-25-20)15-7-2-1-3-8-15/h1-5,7-8,10-11,13,16H,6,9,12,14H2,(H,23,27)(H,24,25)
InChIKeyBQFOGWBYIMXSQJ-UHFFFAOYSA-N
MW425.33 g/mol
LogP4.24
Rot. Bonds4

About 2-bromo-N-[1-(5-phenyl-1H-pyrazol-3-yl)piperidin-3-yl]benzamide

2-bromo-N-[1-(5-phenyl-1H-pyrazol-3-yl)piperidin-3-yl]benzamide (PubChem CID 91887748) has the molecular formula C21H21BrN4O and a molecular weight of 425.33 g/mol. Its IUPAC name is 2-bromo-N-[1-(5-phenyl-1H-pyrazol-3-yl)piperidin-3-yl]benzamide.

Molecular Properties

Compound Name2-bromo-N-[1-(5-phenyl-1H-pyrazol-3-yl)piperidin-3-yl]benzamide
PubChem CID91887748
Molecular FormulaC21H21BrN4O
Molecular Weight425.33 g/mol
Exact Mass424.09
IUPAC Name2-bromo-N-[1-(5-phenyl-1H-pyrazol-3-yl)piperidin-3-yl]benzamide
SMILESO=C(NC1CCCN(c2cc(-c3ccccc3)[nH]n2)C1)c1ccccc1Br
InChIInChI=1S/C21H21BrN4O/c22-18-11-5-4-10-17(18)21(27)23-16-9-6-12-26(14-16)20-13-19(24-25-20)15-7-2-1-3-8-15/h1-5,7-8,10-11,13,16H,6,9,12,14H2,(H,23,27)(H,24,25)
InChIKeyBQFOGWBYIMXSQJ-UHFFFAOYSA-N
XLogP4.24
TPSA61.02 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.33
LogP ≤ 54.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-bromo-N-[1-(5-phenyl-1H-pyrazol-3-yl)piperidin-3-yl]benzamide?
The IUPAC name of 2-bromo-N-[1-(5-phenyl-1H-pyrazol-3-yl)piperidin-3-yl]benzamide (CID 91887748) is 2-bromo-N-[1-(5-phenyl-1H-pyrazol-3-yl)piperidin-3-yl]benzamide.
What is the SMILES notation for 2-bromo-N-[1-(5-phenyl-1H-pyrazol-3-yl)piperidin-3-yl]benzamide?
The canonical SMILES for 2-bromo-N-[1-(5-phenyl-1H-pyrazol-3-yl)piperidin-3-yl]benzamide is O=C(NC1CCCN(c2cc(-c3ccccc3)[nH]n2)C1)c1ccccc1Br.
What is the InChIKey of 2-bromo-N-[1-(5-phenyl-1H-pyrazol-3-yl)piperidin-3-yl]benzamide?
The InChIKey is BQFOGWBYIMXSQJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21BrN4O/c22-18-11-5-4-10-17(18)21(27)23-16-9-6-12-26(14-16)20-13-19(24-25-20)15-7-2-1-3-8-15/h1-5,7-8,10-11,13,16H,6,9,12,14H2,(H,23,27)(H,24,25).
What are the key properties of 2-bromo-N-[1-(5-phenyl-1H-pyrazol-3-yl)piperidin-3-yl]benzamide?
2-bromo-N-[1-(5-phenyl-1H-pyrazol-3-yl)piperidin-3-yl]benzamide has a molecular weight of 425.33 g/mol, XLogP of 4.24, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-N-[1-(5-phenyl-1H-pyrazol-3-yl)piperidin-3-yl]benzamide is sourced from PubChem (CID 91887748), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).