[3-[1-(3-bromo-5-methylphenyl)triazol-4-yl]morpholin-4-yl]-[1-[(3-bromophenyl)methyl]-3-methylpyrazol-4-yl]methanone

C25H24Br2N6O2 — CID 166352447

IUPAC[3-[1-(3-bromo-5-methylphenyl)triazol-4-yl]morpholin-4-yl]-[1-[(3-bromophenyl)methyl]-3-methylpyrazol-4-yl]methanone
SMILESCc1cc(Br)cc(-n2cc(C3COCCN3C(=O)c3cn(Cc4cccc(Br)c4)nc3C)nn2)c1
InChIInChI=1S/C25H24Br2N6O2/c1-16-8-20(27)11-21(9-16)33-14-23(28-30-33)24-15-35-7-6-32(24)25(34)22-13-31(29-17(22)2)12-18-4-3-5-19(26)10-18/h3-5,8-11,13-14,24H,6-7,12,15H2,1-2H3
InChIKeyMDWUGSVUECDXTI-UHFFFAOYSA-N
MW600.32 g/mol
LogP4.87
Rot. Bonds5

About [3-[1-(3-bromo-5-methylphenyl)triazol-4-yl]morpholin-4-yl]-[1-[(3-bromophenyl)methyl]-3-methylpyrazol-4-yl]methanone

[3-[1-(3-bromo-5-methylphenyl)triazol-4-yl]morpholin-4-yl]-[1-[(3-bromophenyl)methyl]-3-methylpyrazol-4-yl]methanone (PubChem CID 166352447) has the molecular formula C25H24Br2N6O2 and a molecular weight of 600.32 g/mol. Its IUPAC name is [3-[1-(3-bromo-5-methylphenyl)triazol-4-yl]morpholin-4-yl]-[1-[(3-bromophenyl)methyl]-3-methylpyrazol-4-yl]methanone.

Molecular Properties

Compound Name[3-[1-(3-bromo-5-methylphenyl)triazol-4-yl]morpholin-4-yl]-[1-[(3-bromophenyl)methyl]-3-methylpyrazol-4-yl]methanone
PubChem CID166352447
Molecular FormulaC25H24Br2N6O2
Molecular Weight600.32 g/mol
Exact Mass598.03
IUPAC Name[3-[1-(3-bromo-5-methylphenyl)triazol-4-yl]morpholin-4-yl]-[1-[(3-bromophenyl)methyl]-3-methylpyrazol-4-yl]methanone
SMILESCc1cc(Br)cc(-n2cc(C3COCCN3C(=O)c3cn(Cc4cccc(Br)c4)nc3C)nn2)c1
InChIInChI=1S/C25H24Br2N6O2/c1-16-8-20(27)11-21(9-16)33-14-23(28-30-33)24-15-35-7-6-32(24)25(34)22-13-31(29-17(22)2)12-18-4-3-5-19(26)10-18/h3-5,8-11,13-14,24H,6-7,12,15H2,1-2H3
InChIKeyMDWUGSVUECDXTI-UHFFFAOYSA-N
XLogP4.87
TPSA78.07 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500600.32
LogP ≤ 54.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

4-[(3R)-4-(1-ethyl-3-methylpyrazole-4-carbonyl)morpholin-3-yl]-2-methyl-1H-pyrimidin-6-one
CID 137166547
[(3R)-3-(1-benzyl-3,5-dimethylpyrazol-4-yl)morpholin-4-yl]-(1,3-dimethylpyrazol-4-yl)methanone
CID 97343008
3-methyl-1-[(3-methylphenyl)methyl]pyrazole-4-carboxylic acid
CID 63274913
[3-[1-(2-methoxyphenyl)triazol-4-yl]morpholin-4-yl]-phenylmethanone
CID 167988722
2-[1-[(3-bromophenyl)methyl]triazol-4-yl]-3-[(3-methylphenyl)methyl]-1,3-oxazolidine
CID 132664377
2-[(3S)-4-[1-(3-methylphenyl)triazole-4-carbonyl]morpholin-3-yl]acetic acid
CID 129469806
(1-ethyl-3-methylpyrazol-4-yl)-[(3S)-3-[2-(3-methylpyrazin-2-yl)ethyl]morpholin-4-yl]methanone
CID 124957997
(3-bromo-5-methylphenyl)-[(3R)-3-methylmorpholin-4-yl]methanone
CID 106832498
1-[(3-bromophenyl)methyl]-4-methyl-3-nitropyrazole
CID 163337061
(2-bromo-4-methylphenyl)-[(3R)-3-methylmorpholin-4-yl]methanone
CID 106832539
2-[4-(1,3-dimethylpyrazole-4-carbonyl)morpholin-3-yl]acetic acid
CID 102801314
N-(3-bromophenyl)-4-fluoro-3-[3-[1-(2-fluorophenyl)-3,5-dimethylpyrazol-4-yl]morpholine-4-carbonyl]benzenesulfonamide
CID 166354571

Frequently Asked Questions

What is the IUPAC name of [3-[1-(3-bromo-5-methylphenyl)triazol-4-yl]morpholin-4-yl]-[1-[(3-bromophenyl)methyl]-3-methylpyrazol-4-yl]methanone?
The IUPAC name of [3-[1-(3-bromo-5-methylphenyl)triazol-4-yl]morpholin-4-yl]-[1-[(3-bromophenyl)methyl]-3-methylpyrazol-4-yl]methanone (CID 166352447) is [3-[1-(3-bromo-5-methylphenyl)triazol-4-yl]morpholin-4-yl]-[1-[(3-bromophenyl)methyl]-3-methylpyrazol-4-yl]methanone.
What is the SMILES notation for [3-[1-(3-bromo-5-methylphenyl)triazol-4-yl]morpholin-4-yl]-[1-[(3-bromophenyl)methyl]-3-methylpyrazol-4-yl]methanone?
The canonical SMILES for [3-[1-(3-bromo-5-methylphenyl)triazol-4-yl]morpholin-4-yl]-[1-[(3-bromophenyl)methyl]-3-methylpyrazol-4-yl]methanone is Cc1cc(Br)cc(-n2cc(C3COCCN3C(=O)c3cn(Cc4cccc(Br)c4)nc3C)nn2)c1.
What is the InChIKey of [3-[1-(3-bromo-5-methylphenyl)triazol-4-yl]morpholin-4-yl]-[1-[(3-bromophenyl)methyl]-3-methylpyrazol-4-yl]methanone?
The InChIKey is MDWUGSVUECDXTI-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H24Br2N6O2/c1-16-8-20(27)11-21(9-16)33-14-23(28-30-33)24-15-35-7-6-32(24)25(34)22-13-31(29-17(22)2)12-18-4-3-5-19(26)10-18/h3-5,8-11,13-14,24H,6-7,12,15H2,1-2H3.
What are the key properties of [3-[1-(3-bromo-5-methylphenyl)triazol-4-yl]morpholin-4-yl]-[1-[(3-bromophenyl)methyl]-3-methylpyrazol-4-yl]methanone?
[3-[1-(3-bromo-5-methylphenyl)triazol-4-yl]morpholin-4-yl]-[1-[(3-bromophenyl)methyl]-3-methylpyrazol-4-yl]methanone has a molecular weight of 600.32 g/mol, XLogP of 4.87, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[1-(3-bromo-5-methylphenyl)triazol-4-yl]morpholin-4-yl]-[1-[(3-bromophenyl)methyl]-3-methylpyrazol-4-yl]methanone is sourced from PubChem (CID 166352447), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).