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

C21H21BrN4O — CID 91887747

IUPAC4-bromo-N-[1-(5-phenyl-1H-pyrazol-3-yl)piperidin-3-yl]benzamide
SMILESO=C(NC1CCCN(c2cc(-c3ccccc3)[nH]n2)C1)c1ccc(Br)cc1
InChIInChI=1S/C21H21BrN4O/c22-17-10-8-16(9-11-17)21(27)23-18-7-4-12-26(14-18)20-13-19(24-25-20)15-5-2-1-3-6-15/h1-3,5-6,8-11,13,18H,4,7,12,14H2,(H,23,27)(H,24,25)
InChIKeyNHXSMJZKEGAIOC-UHFFFAOYSA-N
MW425.33 g/mol
LogP4.24
Rot. Bonds4

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

4-bromo-N-[1-(5-phenyl-1H-pyrazol-3-yl)piperidin-3-yl]benzamide (PubChem CID 91887747) has the molecular formula C21H21BrN4O and a molecular weight of 425.33 g/mol. Its IUPAC name is 4-bromo-N-[1-(5-phenyl-1H-pyrazol-3-yl)piperidin-3-yl]benzamide.

Molecular Properties

Compound Name4-bromo-N-[1-(5-phenyl-1H-pyrazol-3-yl)piperidin-3-yl]benzamide
PubChem CID91887747
Molecular FormulaC21H21BrN4O
Molecular Weight425.33 g/mol
Exact Mass424.09
IUPAC Name4-bromo-N-[1-(5-phenyl-1H-pyrazol-3-yl)piperidin-3-yl]benzamide
SMILESO=C(NC1CCCN(c2cc(-c3ccccc3)[nH]n2)C1)c1ccc(Br)cc1
InChIInChI=1S/C21H21BrN4O/c22-17-10-8-16(9-11-17)21(27)23-18-7-4-12-26(14-18)20-13-19(24-25-20)15-5-2-1-3-6-15/h1-3,5-6,8-11,13,18H,4,7,12,14H2,(H,23,27)(H,24,25)
InChIKeyNHXSMJZKEGAIOC-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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Related Compounds

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3-Benzamidoaminopyrazole deriv. 23
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7-(4-Methylpiperazin-1-Yl)-4-[(5-Methyl-1h-Pyrazol-3-Yl)amino]-2-(Propan-2-Yl)phthalazin-1(2h)-One
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2-Benzyl-4-(5-methyl-1h-pyrazol-3-ylamino)-2h-phthalazin-1-one
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N-(2-aminophenyl)-4-((5-phenyl-1H-pyrazol-3-ylamino)methyl)benzamide
CID 22478720
5-(benzoylamino)-4-bromo-N-(2,3-dihydro-2-oxo-5-phenyl-1H-1,4-benzodiazepin-3-yl)-1H-pyrazole-3-carboxamide
CID 23630513
4-bromo-N-(2,3-dihydro-2-oxo-5-phenyl-1H-1,4-benzodiazepin-3-yl)-5-[(2-fluorobenzoyl)amino]-1H-pyrazole-3-carboxamide
CID 23630813

Frequently Asked Questions

What is the IUPAC name of 4-bromo-N-[1-(5-phenyl-1H-pyrazol-3-yl)piperidin-3-yl]benzamide?
The IUPAC name of 4-bromo-N-[1-(5-phenyl-1H-pyrazol-3-yl)piperidin-3-yl]benzamide (CID 91887747) is 4-bromo-N-[1-(5-phenyl-1H-pyrazol-3-yl)piperidin-3-yl]benzamide.
What is the SMILES notation for 4-bromo-N-[1-(5-phenyl-1H-pyrazol-3-yl)piperidin-3-yl]benzamide?
The canonical SMILES for 4-bromo-N-[1-(5-phenyl-1H-pyrazol-3-yl)piperidin-3-yl]benzamide is O=C(NC1CCCN(c2cc(-c3ccccc3)[nH]n2)C1)c1ccc(Br)cc1.
What is the InChIKey of 4-bromo-N-[1-(5-phenyl-1H-pyrazol-3-yl)piperidin-3-yl]benzamide?
The InChIKey is NHXSMJZKEGAIOC-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21BrN4O/c22-17-10-8-16(9-11-17)21(27)23-18-7-4-12-26(14-18)20-13-19(24-25-20)15-5-2-1-3-6-15/h1-3,5-6,8-11,13,18H,4,7,12,14H2,(H,23,27)(H,24,25).
What are the key properties of 4-bromo-N-[1-(5-phenyl-1H-pyrazol-3-yl)piperidin-3-yl]benzamide?
4-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 4-bromo-N-[1-(5-phenyl-1H-pyrazol-3-yl)piperidin-3-yl]benzamide is sourced from PubChem (CID 91887747), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).