[4-[(4-bromo-3,5-dimethylpyrazol-1-yl)methyl]phenyl]-morpholin-4-ylmethanone

C17H20BrN3O2 — CID 35323592

IUPAC[4-[(4-bromo-3,5-dimethylpyrazol-1-yl)methyl]phenyl]-morpholin-4-ylmethanone
SMILESCc1nn(Cc2ccc(C(=O)N3CCOCC3)cc2)c(C)c1Br
InChIInChI=1S/C17H20BrN3O2/c1-12-16(18)13(2)21(19-12)11-14-3-5-15(6-4-14)17(22)20-7-9-23-10-8-20/h3-6H,7-11H2,1-2H3
InChIKeyNOQVWDWDGOOGFN-UHFFFAOYSA-N
MW378.27 g/mol
LogP2.78
Rot. Bonds3

About [4-[(4-bromo-3,5-dimethylpyrazol-1-yl)methyl]phenyl]-morpholin-4-ylmethanone

[4-[(4-bromo-3,5-dimethylpyrazol-1-yl)methyl]phenyl]-morpholin-4-ylmethanone (PubChem CID 35323592) has the molecular formula C17H20BrN3O2 and a molecular weight of 378.27 g/mol. Its IUPAC name is [4-[(4-bromo-3,5-dimethylpyrazol-1-yl)methyl]phenyl]-morpholin-4-ylmethanone.

Molecular Properties

Compound Name[4-[(4-bromo-3,5-dimethylpyrazol-1-yl)methyl]phenyl]-morpholin-4-ylmethanone
PubChem CID35323592
Molecular FormulaC17H20BrN3O2
Molecular Weight378.27 g/mol
Exact Mass377.07
IUPAC Name[4-[(4-bromo-3,5-dimethylpyrazol-1-yl)methyl]phenyl]-morpholin-4-ylmethanone
SMILESCc1nn(Cc2ccc(C(=O)N3CCOCC3)cc2)c(C)c1Br
InChIInChI=1S/C17H20BrN3O2/c1-12-16(18)13(2)21(19-12)11-14-3-5-15(6-4-14)17(22)20-7-9-23-10-8-20/h3-6H,7-11H2,1-2H3
InChIKeyNOQVWDWDGOOGFN-UHFFFAOYSA-N
XLogP2.78
TPSA47.36 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.27
LogP ≤ 52.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

4-[(4-bromo-3,5-dimethylpyrazol-1-yl)methyl]-N-[1-ethyl-5-(morpholine-4-carbonyl)pyrazol-4-yl]benzamide
CID 19338974
[4-[(4-bromo-3,5-dimethylpyrazol-1-yl)methyl]phenyl]-[4-[(2-methylphenyl)methyl]piperazin-1-yl]methanone
CID 19327249
3-(4-bromo-3,5-dimethylpyrazol-1-yl)-1-morpholin-4-ylpropan-1-one
CID 4769764
[3-[(4-bromo-3,5-dimethylpyrazol-1-yl)methyl]phenyl]-[4-[(3-methylphenyl)methyl]piperazin-1-yl]methanone
CID 19325282
[4-(hydroxymethyl)phenyl]-morpholin-4-ylmethanone
CID 60635795
[4-[4-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]benzoyl]piperazin-1-yl]-(4-methylphenyl)methanone
CID 39566627
5-[(4-bromo-3,5-dimethylpyrazol-1-yl)methyl]furan-2-carboxylic acid
CID 736773
4-[(4-bromo-3,5-dimethylpyrazol-1-yl)methyl]-N-prop-2-enylbenzamide
CID 35529506
[3-[(4-bromo-3,5-dimethylpyrazol-1-yl)methyl]phenyl]-[4-[(3-methoxyphenyl)methyl]piperazin-1-yl]methanone
CID 19297424
[4-(2,2-dimethylpropyl)phenyl]-morpholin-4-ylmethanone
CID 58674996
[4-[(dimethylamino)methyl]phenyl]-morpholin-4-ylmethanone
CID 60699283
[3-[(3,5-dimethylpyrazol-1-yl)methyl]phenyl]-morpholin-4-ylmethanone
CID 35324290

Frequently Asked Questions

What is the IUPAC name of [4-[(4-bromo-3,5-dimethylpyrazol-1-yl)methyl]phenyl]-morpholin-4-ylmethanone?
The IUPAC name of [4-[(4-bromo-3,5-dimethylpyrazol-1-yl)methyl]phenyl]-morpholin-4-ylmethanone (CID 35323592) is [4-[(4-bromo-3,5-dimethylpyrazol-1-yl)methyl]phenyl]-morpholin-4-ylmethanone.
What is the SMILES notation for [4-[(4-bromo-3,5-dimethylpyrazol-1-yl)methyl]phenyl]-morpholin-4-ylmethanone?
The canonical SMILES for [4-[(4-bromo-3,5-dimethylpyrazol-1-yl)methyl]phenyl]-morpholin-4-ylmethanone is Cc1nn(Cc2ccc(C(=O)N3CCOCC3)cc2)c(C)c1Br.
What is the InChIKey of [4-[(4-bromo-3,5-dimethylpyrazol-1-yl)methyl]phenyl]-morpholin-4-ylmethanone?
The InChIKey is NOQVWDWDGOOGFN-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20BrN3O2/c1-12-16(18)13(2)21(19-12)11-14-3-5-15(6-4-14)17(22)20-7-9-23-10-8-20/h3-6H,7-11H2,1-2H3.
What are the key properties of [4-[(4-bromo-3,5-dimethylpyrazol-1-yl)methyl]phenyl]-morpholin-4-ylmethanone?
[4-[(4-bromo-3,5-dimethylpyrazol-1-yl)methyl]phenyl]-morpholin-4-ylmethanone has a molecular weight of 378.27 g/mol, XLogP of 2.78, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(4-bromo-3,5-dimethylpyrazol-1-yl)methyl]phenyl]-morpholin-4-ylmethanone is sourced from PubChem (CID 35323592), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).