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

C21H21BrN4O — CID 99740851

IUPAC3-bromo-N-[(3R)-1-(5-phenyl-1H-pyrazol-3-yl)piperidin-3-yl]benzamide
SMILESO=C(N[C@@H]1CCCN(c2cc(-c3ccccc3)[nH]n2)C1)c1cccc(Br)c1
InChIInChI=1S/C21H21BrN4O/c22-17-9-4-8-16(12-17)21(27)23-18-10-5-11-26(14-18)20-13-19(24-25-20)15-6-2-1-3-7-15/h1-4,6-9,12-13,18H,5,10-11,14H2,(H,23,27)(H,24,25)/t18-/m1/s1
InChIKeyPFQUDCCKEMDGFN-GOSISDBHSA-N
MW425.33 g/mol
LogP4.24
Rot. Bonds4

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

3-bromo-N-[(3R)-1-(5-phenyl-1H-pyrazol-3-yl)piperidin-3-yl]benzamide (PubChem CID 99740851) has the molecular formula C21H21BrN4O and a molecular weight of 425.33 g/mol. Its IUPAC name is 3-bromo-N-[(3R)-1-(5-phenyl-1H-pyrazol-3-yl)piperidin-3-yl]benzamide.

Molecular Properties

Compound Name3-bromo-N-[(3R)-1-(5-phenyl-1H-pyrazol-3-yl)piperidin-3-yl]benzamide
PubChem CID99740851
Molecular FormulaC21H21BrN4O
Molecular Weight425.33 g/mol
Exact Mass424.09
IUPAC Name3-bromo-N-[(3R)-1-(5-phenyl-1H-pyrazol-3-yl)piperidin-3-yl]benzamide
SMILESO=C(N[C@@H]1CCCN(c2cc(-c3ccccc3)[nH]n2)C1)c1cccc(Br)c1
InChIInChI=1S/C21H21BrN4O/c22-17-9-4-8-16(12-17)21(27)23-18-10-5-11-26(14-18)20-13-19(24-25-20)15-6-2-1-3-7-15/h1-4,6-9,12-13,18H,5,10-11,14H2,(H,23,27)(H,24,25)/t18-/m1/s1
InChIKeyPFQUDCCKEMDGFN-GOSISDBHSA-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 3-bromo-N-[(3R)-1-(5-phenyl-1H-pyrazol-3-yl)piperidin-3-yl]benzamide?
The IUPAC name of 3-bromo-N-[(3R)-1-(5-phenyl-1H-pyrazol-3-yl)piperidin-3-yl]benzamide (CID 99740851) is 3-bromo-N-[(3R)-1-(5-phenyl-1H-pyrazol-3-yl)piperidin-3-yl]benzamide.
What is the SMILES notation for 3-bromo-N-[(3R)-1-(5-phenyl-1H-pyrazol-3-yl)piperidin-3-yl]benzamide?
The canonical SMILES for 3-bromo-N-[(3R)-1-(5-phenyl-1H-pyrazol-3-yl)piperidin-3-yl]benzamide is O=C(N[C@@H]1CCCN(c2cc(-c3ccccc3)[nH]n2)C1)c1cccc(Br)c1.
What is the InChIKey of 3-bromo-N-[(3R)-1-(5-phenyl-1H-pyrazol-3-yl)piperidin-3-yl]benzamide?
The InChIKey is PFQUDCCKEMDGFN-GOSISDBHSA-N. The full InChI is InChI=1S/C21H21BrN4O/c22-17-9-4-8-16(12-17)21(27)23-18-10-5-11-26(14-18)20-13-19(24-25-20)15-6-2-1-3-7-15/h1-4,6-9,12-13,18H,5,10-11,14H2,(H,23,27)(H,24,25)/t18-/m1/s1.
What are the key properties of 3-bromo-N-[(3R)-1-(5-phenyl-1H-pyrazol-3-yl)piperidin-3-yl]benzamide?
3-bromo-N-[(3R)-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 3-bromo-N-[(3R)-1-(5-phenyl-1H-pyrazol-3-yl)piperidin-3-yl]benzamide is sourced from PubChem (CID 99740851), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).