N-[[4-(3-bromophenyl)oxan-4-yl]methyl]-2-(1-phenylpyrazol-4-yl)acetamide

C23H24BrN3O2 — CID 55889380

IUPACN-[[4-(3-bromophenyl)oxan-4-yl]methyl]-2-(1-phenylpyrazol-4-yl)acetamide
SMILESO=C(Cc1cnn(-c2ccccc2)c1)NCC1(c2cccc(Br)c2)CCOCC1
InChIInChI=1S/C23H24BrN3O2/c24-20-6-4-5-19(14-20)23(9-11-29-12-10-23)17-25-22(28)13-18-15-26-27(16-18)21-7-2-1-3-8-21/h1-8,14-16H,9-13,17H2,(H,25,28)
InChIKeyDRFOOCKTTMJEQW-UHFFFAOYSA-N
MW454.37 g/mol
LogP4.04
Rot. Bonds6

About N-[[4-(3-bromophenyl)oxan-4-yl]methyl]-2-(1-phenylpyrazol-4-yl)acetamide

N-[[4-(3-bromophenyl)oxan-4-yl]methyl]-2-(1-phenylpyrazol-4-yl)acetamide (PubChem CID 55889380) has the molecular formula C23H24BrN3O2 and a molecular weight of 454.37 g/mol. Its IUPAC name is N-[[4-(3-bromophenyl)oxan-4-yl]methyl]-2-(1-phenylpyrazol-4-yl)acetamide.

Molecular Properties

Compound NameN-[[4-(3-bromophenyl)oxan-4-yl]methyl]-2-(1-phenylpyrazol-4-yl)acetamide
PubChem CID55889380
Molecular FormulaC23H24BrN3O2
Molecular Weight454.37 g/mol
Exact Mass453.11
IUPAC NameN-[[4-(3-bromophenyl)oxan-4-yl]methyl]-2-(1-phenylpyrazol-4-yl)acetamide
SMILESO=C(Cc1cnn(-c2ccccc2)c1)NCC1(c2cccc(Br)c2)CCOCC1
InChIInChI=1S/C23H24BrN3O2/c24-20-6-4-5-19(14-20)23(9-11-29-12-10-23)17-25-22(28)13-18-15-26-27(16-18)21-7-2-1-3-8-21/h1-8,14-16H,9-13,17H2,(H,25,28)
InChIKeyDRFOOCKTTMJEQW-UHFFFAOYSA-N
XLogP4.04
TPSA56.15 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.37
LogP ≤ 54.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-[[4-(3-bromophenyl)oxan-4-yl]methyl]-1-phenylpyrazole-3-carboxamide
CID 52690055
N-[[4-(3-bromophenyl)oxan-4-yl]methyl]-4-phenylbutanamide
CID 60526265
N-[[4-(3-bromophenyl)oxan-4-yl]methyl]-3-methyl-1,2-oxazole-5-carboxamide
CID 51120737
N-[[4-(3-bromophenyl)oxan-4-yl]methyl]-2-[(4-fluorophenyl)methylcarbamoylamino]acetamide
CID 60524701
N-[[4-(3-bromophenyl)oxan-4-yl]methyl]octanamide
CID 60535695
4-(aminomethyl)-N-[2-(1-phenylpyrazol-4-yl)ethyl]oxane-4-carboxamide;hydrochloride
CID 120920833
N-[3-[[4-(3-bromophenyl)oxan-4-yl]methylamino]-3-oxopropyl]-2,2-dimethylpropanamide
CID 55889121
2-(3-fluorophenyl)-N-[(4-phenyloxan-4-yl)methyl]acetamide
CID 110739567
N-[[4-(3-bromophenyl)oxan-4-yl]methyl]-2,4-dichloro-5-fluorobenzamide
CID 60524831
N-[[4-(3-bromophenyl)oxan-4-yl]methyl]-3-(furan-2-yl)propanamide
CID 55890019
N-[[4-(3-bromophenyl)oxan-4-yl]methyl]cyclobutanecarboxamide
CID 47060857
(2R)-2-amino-N-[[4-(3-bromophenyl)oxan-4-yl]methyl]propanamide
CID 119297793

Frequently Asked Questions

What is the IUPAC name of N-[[4-(3-bromophenyl)oxan-4-yl]methyl]-2-(1-phenylpyrazol-4-yl)acetamide?
The IUPAC name of N-[[4-(3-bromophenyl)oxan-4-yl]methyl]-2-(1-phenylpyrazol-4-yl)acetamide (CID 55889380) is N-[[4-(3-bromophenyl)oxan-4-yl]methyl]-2-(1-phenylpyrazol-4-yl)acetamide.
What is the SMILES notation for N-[[4-(3-bromophenyl)oxan-4-yl]methyl]-2-(1-phenylpyrazol-4-yl)acetamide?
The canonical SMILES for N-[[4-(3-bromophenyl)oxan-4-yl]methyl]-2-(1-phenylpyrazol-4-yl)acetamide is O=C(Cc1cnn(-c2ccccc2)c1)NCC1(c2cccc(Br)c2)CCOCC1.
What is the InChIKey of N-[[4-(3-bromophenyl)oxan-4-yl]methyl]-2-(1-phenylpyrazol-4-yl)acetamide?
The InChIKey is DRFOOCKTTMJEQW-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24BrN3O2/c24-20-6-4-5-19(14-20)23(9-11-29-12-10-23)17-25-22(28)13-18-15-26-27(16-18)21-7-2-1-3-8-21/h1-8,14-16H,9-13,17H2,(H,25,28).
What are the key properties of N-[[4-(3-bromophenyl)oxan-4-yl]methyl]-2-(1-phenylpyrazol-4-yl)acetamide?
N-[[4-(3-bromophenyl)oxan-4-yl]methyl]-2-(1-phenylpyrazol-4-yl)acetamide has a molecular weight of 454.37 g/mol, XLogP of 4.04, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[4-(3-bromophenyl)oxan-4-yl]methyl]-2-(1-phenylpyrazol-4-yl)acetamide is sourced from PubChem (CID 55889380), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).