N-[1-(1-adamantyl)pyrazol-3-yl]-4-[(3-bromophenoxy)methyl]benzamide

C27H28BrN3O2 — CID 4252319

IUPACN-[1-(1-adamantyl)pyrazol-3-yl]-4-[(3-bromophenoxy)methyl]benzamide
SMILESO=C(Nc1ccn(C23CC4CC(CC(C4)C2)C3)n1)c1ccc(COc2cccc(Br)c2)cc1
InChIInChI=1S/C27H28BrN3O2/c28-23-2-1-3-24(13-23)33-17-18-4-6-22(7-5-18)26(32)29-25-8-9-31(30-25)27-14-19-10-20(15-27)12-21(11-19)16-27/h1-9,13,19-21H,10-12,14-17H2,(H,29,30,32)
InChIKeyPBFZXIVYCUZPOV-UHFFFAOYSA-N
MW506.44 g/mol
LogP6.40
Rot. Bonds6

About N-[1-(1-adamantyl)pyrazol-3-yl]-4-[(3-bromophenoxy)methyl]benzamide

N-[1-(1-adamantyl)pyrazol-3-yl]-4-[(3-bromophenoxy)methyl]benzamide (PubChem CID 4252319) has the molecular formula C27H28BrN3O2 and a molecular weight of 506.44 g/mol. Its IUPAC name is N-[1-(1-adamantyl)pyrazol-3-yl]-4-[(3-bromophenoxy)methyl]benzamide.

Molecular Properties

Compound NameN-[1-(1-adamantyl)pyrazol-3-yl]-4-[(3-bromophenoxy)methyl]benzamide
PubChem CID4252319
Molecular FormulaC27H28BrN3O2
Molecular Weight506.44 g/mol
Exact Mass505.14
IUPAC NameN-[1-(1-adamantyl)pyrazol-3-yl]-4-[(3-bromophenoxy)methyl]benzamide
SMILESO=C(Nc1ccn(C23CC4CC(CC(C4)C2)C3)n1)c1ccc(COc2cccc(Br)c2)cc1
InChIInChI=1S/C27H28BrN3O2/c28-23-2-1-3-24(13-23)33-17-18-4-6-22(7-5-18)26(32)29-25-8-9-31(30-25)27-14-19-10-20(15-27)12-21(11-19)16-27/h1-9,13,19-21H,10-12,14-17H2,(H,29,30,32)
InChIKeyPBFZXIVYCUZPOV-UHFFFAOYSA-N
XLogP6.40
TPSA56.15 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500506.44
LogP ≤ 56.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

3-[(3-bromophenoxy)methyl]-N-[1-[(4-chlorophenyl)methyl]pyrazol-3-yl]benzamide
CID 19283705
4-[(3-bromophenoxy)methyl]benzohydrazide
CID 63575146
N-(1-benzylpyrazol-3-yl)-4-[(3-chlorophenoxy)methyl]benzamide
CID 19286274
3-[(3-bromophenoxy)methyl]-N-[1-[(2-methylphenyl)methyl]pyrazol-3-yl]benzamide
CID 19284828
4-[(3-chlorophenoxy)methyl]-N-[1-[(4-fluorophenyl)methyl]pyrazol-3-yl]benzamide
CID 19285169
N-[4-bromo-1-[(4-chlorophenyl)methyl]pyrazol-3-yl]-4-[(3-chlorophenoxy)methyl]benzamide
CID 19284353
1-(4-acetylphenyl)-3-[1-(1-adamantyl)pyrazol-3-yl]thiourea
CID 17263151
N-[1-[(4-bromophenyl)methyl]pyrazol-3-yl]-4-[(3-chlorophenoxy)methyl]thiophene-2-carboxamide
CID 19505191
4-[(4-bromo-2-chlorophenoxy)methyl]-N-[1-[(4-fluorophenyl)methyl]pyrazol-3-yl]benzamide
CID 19285165
N-[1-(1-adamantyl)pyrazol-3-yl]-2,3-diphenylprop-2-enamide
CID 4122243
2-(3-bromophenoxy)-N-(1-methylpyrazol-3-yl)acetamide
CID 7638236
4-[(2-bromophenoxy)methyl]-N-[1-[(3-chlorophenyl)methyl]pyrazol-3-yl]benzamide
CID 19403091

Frequently Asked Questions

What is the IUPAC name of N-[1-(1-adamantyl)pyrazol-3-yl]-4-[(3-bromophenoxy)methyl]benzamide?
The IUPAC name of N-[1-(1-adamantyl)pyrazol-3-yl]-4-[(3-bromophenoxy)methyl]benzamide (CID 4252319) is N-[1-(1-adamantyl)pyrazol-3-yl]-4-[(3-bromophenoxy)methyl]benzamide.
What is the SMILES notation for N-[1-(1-adamantyl)pyrazol-3-yl]-4-[(3-bromophenoxy)methyl]benzamide?
The canonical SMILES for N-[1-(1-adamantyl)pyrazol-3-yl]-4-[(3-bromophenoxy)methyl]benzamide is O=C(Nc1ccn(C23CC4CC(CC(C4)C2)C3)n1)c1ccc(COc2cccc(Br)c2)cc1.
What is the InChIKey of N-[1-(1-adamantyl)pyrazol-3-yl]-4-[(3-bromophenoxy)methyl]benzamide?
The InChIKey is PBFZXIVYCUZPOV-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H28BrN3O2/c28-23-2-1-3-24(13-23)33-17-18-4-6-22(7-5-18)26(32)29-25-8-9-31(30-25)27-14-19-10-20(15-27)12-21(11-19)16-27/h1-9,13,19-21H,10-12,14-17H2,(H,29,30,32).
What are the key properties of N-[1-(1-adamantyl)pyrazol-3-yl]-4-[(3-bromophenoxy)methyl]benzamide?
N-[1-(1-adamantyl)pyrazol-3-yl]-4-[(3-bromophenoxy)methyl]benzamide has a molecular weight of 506.44 g/mol, XLogP of 6.40, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(1-adamantyl)pyrazol-3-yl]-4-[(3-bromophenoxy)methyl]benzamide is sourced from PubChem (CID 4252319), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).