3-(4-bromo-3,5-dimethylpyrazol-1-yl)-1-[4-[(4-methylphenyl)methyl]piperazin-1-yl]propan-1-one

C20H27BrN4O — CID 19297124

IUPAC3-(4-bromo-3,5-dimethylpyrazol-1-yl)-1-[4-[(4-methylphenyl)methyl]piperazin-1-yl]propan-1-one
SMILESCc1ccc(CN2CCN(C(=O)CCn3nc(C)c(Br)c3C)CC2)cc1
InChIInChI=1S/C20H27BrN4O/c1-15-4-6-18(7-5-15)14-23-10-12-24(13-11-23)19(26)8-9-25-17(3)20(21)16(2)22-25/h4-7H,8-14H2,1-3H3
InChIKeyVQRIUEWVAPXGOB-UHFFFAOYSA-N
MW419.37 g/mol
LogP3.31
Rot. Bonds5

About 3-(4-bromo-3,5-dimethylpyrazol-1-yl)-1-[4-[(4-methylphenyl)methyl]piperazin-1-yl]propan-1-one

3-(4-bromo-3,5-dimethylpyrazol-1-yl)-1-[4-[(4-methylphenyl)methyl]piperazin-1-yl]propan-1-one (PubChem CID 19297124) has the molecular formula C20H27BrN4O and a molecular weight of 419.37 g/mol. Its IUPAC name is 3-(4-bromo-3,5-dimethylpyrazol-1-yl)-1-[4-[(4-methylphenyl)methyl]piperazin-1-yl]propan-1-one.

Molecular Properties

Compound Name3-(4-bromo-3,5-dimethylpyrazol-1-yl)-1-[4-[(4-methylphenyl)methyl]piperazin-1-yl]propan-1-one
PubChem CID19297124
Molecular FormulaC20H27BrN4O
Molecular Weight419.37 g/mol
Exact Mass418.14
IUPAC Name3-(4-bromo-3,5-dimethylpyrazol-1-yl)-1-[4-[(4-methylphenyl)methyl]piperazin-1-yl]propan-1-one
SMILESCc1ccc(CN2CCN(C(=O)CCn3nc(C)c(Br)c3C)CC2)cc1
InChIInChI=1S/C20H27BrN4O/c1-15-4-6-18(7-5-15)14-23-10-12-24(13-11-23)19(26)8-9-25-17(3)20(21)16(2)22-25/h4-7H,8-14H2,1-3H3
InChIKeyVQRIUEWVAPXGOB-UHFFFAOYSA-N
XLogP3.31
TPSA41.37 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.37
LogP ≤ 53.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

3-(4-bromo-3,5-dimethylpyrazol-1-yl)-1-[4-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methyl]piperazin-1-yl]propan-1-one
CID 19331614
3-(4-bromo-3,5-dimethylpyrazol-1-yl)-1-morpholin-4-ylpropan-1-one
CID 4769764
2-(4-bromo-3,5-dimethylpyrazol-1-yl)-1-[4-[(1-methylpyrazol-4-yl)methyl]piperazin-1-yl]ethanone
CID 19527893
3-(5-methyl-3-nitropyrazol-1-yl)-1-[4-[(4-methylphenyl)methyl]piperazin-1-yl]propan-1-one
CID 19297154
3-(3-methyl-4-nitropyrazol-1-yl)-1-[4-[(4-methylphenyl)methyl]piperazin-1-yl]propan-1-one
CID 19297160
2-(4-bromo-3-methylpyrazol-1-yl)-1-[4-[(4-methylphenyl)methyl]piperazin-1-yl]ethanone
CID 19297091
1-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-3-[4-bromo-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]propan-1-one
CID 19293172
3-(4-bromo-3,5-dimethylpyrazol-1-yl)-1-[(3S,5S)-3,5-dimethylpiperidin-1-yl]propan-1-one
CID 39891722
2-chloro-1-[4-[(4-methylphenyl)methyl]piperazin-1-yl]ethanone
CID 19297280
3-[4-bromo-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-1-[4-[(1,3-dimethylpyrazol-4-yl)methyl]piperazin-1-yl]propan-1-one
CID 19560446
2-(4-bromo-3,5-dimethylpyrazol-1-yl)-1-[4-[[3-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]ethanone
CID 19527892
3-(4-chloro-5-methylpyrazol-1-yl)-1-[4-[(4-fluorophenyl)methyl]piperazin-1-yl]propan-1-one
CID 19560484

Frequently Asked Questions

What is the IUPAC name of 3-(4-bromo-3,5-dimethylpyrazol-1-yl)-1-[4-[(4-methylphenyl)methyl]piperazin-1-yl]propan-1-one?
The IUPAC name of 3-(4-bromo-3,5-dimethylpyrazol-1-yl)-1-[4-[(4-methylphenyl)methyl]piperazin-1-yl]propan-1-one (CID 19297124) is 3-(4-bromo-3,5-dimethylpyrazol-1-yl)-1-[4-[(4-methylphenyl)methyl]piperazin-1-yl]propan-1-one.
What is the SMILES notation for 3-(4-bromo-3,5-dimethylpyrazol-1-yl)-1-[4-[(4-methylphenyl)methyl]piperazin-1-yl]propan-1-one?
The canonical SMILES for 3-(4-bromo-3,5-dimethylpyrazol-1-yl)-1-[4-[(4-methylphenyl)methyl]piperazin-1-yl]propan-1-one is Cc1ccc(CN2CCN(C(=O)CCn3nc(C)c(Br)c3C)CC2)cc1.
What is the InChIKey of 3-(4-bromo-3,5-dimethylpyrazol-1-yl)-1-[4-[(4-methylphenyl)methyl]piperazin-1-yl]propan-1-one?
The InChIKey is VQRIUEWVAPXGOB-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H27BrN4O/c1-15-4-6-18(7-5-15)14-23-10-12-24(13-11-23)19(26)8-9-25-17(3)20(21)16(2)22-25/h4-7H,8-14H2,1-3H3.
What are the key properties of 3-(4-bromo-3,5-dimethylpyrazol-1-yl)-1-[4-[(4-methylphenyl)methyl]piperazin-1-yl]propan-1-one?
3-(4-bromo-3,5-dimethylpyrazol-1-yl)-1-[4-[(4-methylphenyl)methyl]piperazin-1-yl]propan-1-one has a molecular weight of 419.37 g/mol, XLogP of 3.31, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-bromo-3,5-dimethylpyrazol-1-yl)-1-[4-[(4-methylphenyl)methyl]piperazin-1-yl]propan-1-one is sourced from PubChem (CID 19297124), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).