4-bromo-N-[1-[5-(4-fluorophenyl)-1H-pyrazol-3-yl]piperidin-3-yl]benzamide

C21H20BrFN4O — CID 91887837

IUPAC4-bromo-N-[1-[5-(4-fluorophenyl)-1H-pyrazol-3-yl]piperidin-3-yl]benzamide
SMILESO=C(NC1CCCN(c2cc(-c3ccc(F)cc3)[nH]n2)C1)c1ccc(Br)cc1
InChIInChI=1S/C21H20BrFN4O/c22-16-7-3-15(4-8-16)21(28)24-18-2-1-11-27(13-18)20-12-19(25-26-20)14-5-9-17(23)10-6-14/h3-10,12,18H,1-2,11,13H2,(H,24,28)(H,25,26)
InChIKeyPZIWDSJRTSMMOC-UHFFFAOYSA-N
MW443.32 g/mol
LogP4.38
Rot. Bonds4

About 4-bromo-N-[1-[5-(4-fluorophenyl)-1H-pyrazol-3-yl]piperidin-3-yl]benzamide

4-bromo-N-[1-[5-(4-fluorophenyl)-1H-pyrazol-3-yl]piperidin-3-yl]benzamide (PubChem CID 91887837) has the molecular formula C21H20BrFN4O and a molecular weight of 443.32 g/mol. Its IUPAC name is 4-bromo-N-[1-[5-(4-fluorophenyl)-1H-pyrazol-3-yl]piperidin-3-yl]benzamide.

Molecular Properties

Compound Name4-bromo-N-[1-[5-(4-fluorophenyl)-1H-pyrazol-3-yl]piperidin-3-yl]benzamide
PubChem CID91887837
Molecular FormulaC21H20BrFN4O
Molecular Weight443.32 g/mol
Exact Mass442.08
IUPAC Name4-bromo-N-[1-[5-(4-fluorophenyl)-1H-pyrazol-3-yl]piperidin-3-yl]benzamide
SMILESO=C(NC1CCCN(c2cc(-c3ccc(F)cc3)[nH]n2)C1)c1ccc(Br)cc1
InChIInChI=1S/C21H20BrFN4O/c22-16-7-3-15(4-8-16)21(28)24-18-2-1-11-27(13-18)20-12-19(25-26-20)14-5-9-17(23)10-6-14/h3-10,12,18H,1-2,11,13H2,(H,24,28)(H,25,26)
InChIKeyPZIWDSJRTSMMOC-UHFFFAOYSA-N
XLogP4.38
TPSA61.02 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.32
LogP ≤ 54.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-bromo-N-[1-[5-(4-fluorophenyl)-1H-pyrazol-3-yl]piperidin-3-yl]benzamide?
The IUPAC name of 4-bromo-N-[1-[5-(4-fluorophenyl)-1H-pyrazol-3-yl]piperidin-3-yl]benzamide (CID 91887837) is 4-bromo-N-[1-[5-(4-fluorophenyl)-1H-pyrazol-3-yl]piperidin-3-yl]benzamide.
What is the SMILES notation for 4-bromo-N-[1-[5-(4-fluorophenyl)-1H-pyrazol-3-yl]piperidin-3-yl]benzamide?
The canonical SMILES for 4-bromo-N-[1-[5-(4-fluorophenyl)-1H-pyrazol-3-yl]piperidin-3-yl]benzamide is O=C(NC1CCCN(c2cc(-c3ccc(F)cc3)[nH]n2)C1)c1ccc(Br)cc1.
What is the InChIKey of 4-bromo-N-[1-[5-(4-fluorophenyl)-1H-pyrazol-3-yl]piperidin-3-yl]benzamide?
The InChIKey is PZIWDSJRTSMMOC-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20BrFN4O/c22-16-7-3-15(4-8-16)21(28)24-18-2-1-11-27(13-18)20-12-19(25-26-20)14-5-9-17(23)10-6-14/h3-10,12,18H,1-2,11,13H2,(H,24,28)(H,25,26).
What are the key properties of 4-bromo-N-[1-[5-(4-fluorophenyl)-1H-pyrazol-3-yl]piperidin-3-yl]benzamide?
4-bromo-N-[1-[5-(4-fluorophenyl)-1H-pyrazol-3-yl]piperidin-3-yl]benzamide has a molecular weight of 443.32 g/mol, XLogP of 4.38, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-N-[1-[5-(4-fluorophenyl)-1H-pyrazol-3-yl]piperidin-3-yl]benzamide is sourced from PubChem (CID 91887837), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).