3-(4-bromopyrazol-1-yl)-1-[4-[(3-chlorophenyl)methyl]piperazin-1-yl]-2-methylpropan-1-one

C18H22BrClN4O — CID 19540291

IUPAC3-(4-bromopyrazol-1-yl)-1-[4-[(3-chlorophenyl)methyl]piperazin-1-yl]-2-methylpropan-1-one
SMILESCC(Cn1cc(Br)cn1)C(=O)N1CCN(Cc2cccc(Cl)c2)CC1
InChIInChI=1S/C18H22BrClN4O/c1-14(11-24-13-16(19)10-21-24)18(25)23-7-5-22(6-8-23)12-15-3-2-4-17(20)9-15/h2-4,9-10,13-14H,5-8,11-12H2,1H3
InChIKeyJKIMXNMNXLIPBD-UHFFFAOYSA-N
MW425.76 g/mol
LogP3.28
Rot. Bonds5

About 3-(4-bromopyrazol-1-yl)-1-[4-[(3-chlorophenyl)methyl]piperazin-1-yl]-2-methylpropan-1-one

3-(4-bromopyrazol-1-yl)-1-[4-[(3-chlorophenyl)methyl]piperazin-1-yl]-2-methylpropan-1-one (PubChem CID 19540291) has the molecular formula C18H22BrClN4O and a molecular weight of 425.76 g/mol. Its IUPAC name is 3-(4-bromopyrazol-1-yl)-1-[4-[(3-chlorophenyl)methyl]piperazin-1-yl]-2-methylpropan-1-one.

Molecular Properties

Compound Name3-(4-bromopyrazol-1-yl)-1-[4-[(3-chlorophenyl)methyl]piperazin-1-yl]-2-methylpropan-1-one
PubChem CID19540291
Molecular FormulaC18H22BrClN4O
Molecular Weight425.76 g/mol
Exact Mass424.07
IUPAC Name3-(4-bromopyrazol-1-yl)-1-[4-[(3-chlorophenyl)methyl]piperazin-1-yl]-2-methylpropan-1-one
SMILESCC(Cn1cc(Br)cn1)C(=O)N1CCN(Cc2cccc(Cl)c2)CC1
InChIInChI=1S/C18H22BrClN4O/c1-14(11-24-13-16(19)10-21-24)18(25)23-7-5-22(6-8-23)12-15-3-2-4-17(20)9-15/h2-4,9-10,13-14H,5-8,11-12H2,1H3
InChIKeyJKIMXNMNXLIPBD-UHFFFAOYSA-N
XLogP3.28
TPSA41.37 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.76
LogP ≤ 53.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

3-(4-bromopyrazol-1-yl)-1-[4-[(3,4-dichlorophenyl)methyl]piperazin-1-yl]-2-methylpropan-1-one
CID 19540288
3-(4-chloropyrazol-1-yl)-1-[4-[(3,4-dichlorophenyl)methyl]piperazin-1-yl]-2-methylpropan-1-one
CID 19540384
(2S)-1-(azepan-1-yl)-3-(4-bromopyrazol-1-yl)-2-methylpropan-1-one
CID 35527714
3-amino-1-[4-[(3-chlorophenyl)methyl]piperazin-1-yl]-2-methylbutan-1-one;dihydrochloride
CID 120502539
1-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]-2-methyl-3-(4-nitropyrazol-1-yl)propan-1-one
CID 19540245
(4-benzylpiperazin-1-yl)-[3-[(4-bromopyrazol-1-yl)methyl]phenyl]methanone
CID 19290845
[4-[(3-chlorophenyl)methyl]piperazin-1-yl]-(1-methylpyrazol-4-yl)methanone
CID 9183476
N-[2-[4-[(3-chlorophenyl)methyl]piperazin-1-yl]-2-oxoethyl]-2-methylbutanamide
CID 55928827
methyl N-[(2S)-1-[4-[(3-chlorophenyl)methyl]piperazin-1-yl]-1-oxopropan-2-yl]carbamate
CID 96574812
2-[4-[4-[(3-chlorophenyl)methyl]piperazine-1-carbonyl]pyrazol-1-yl]propanoic acid
CID 19504666
N-[(2S)-1-[4-[(3-chlorophenyl)methyl]piperazin-1-yl]-1-oxopropan-2-yl]benzamide
CID 31279747
2-(4-bromopyrazol-1-yl)-1-[4-[(3-fluorophenyl)methyl]piperazin-1-yl]ethanone
CID 19527807

Frequently Asked Questions

What is the IUPAC name of 3-(4-bromopyrazol-1-yl)-1-[4-[(3-chlorophenyl)methyl]piperazin-1-yl]-2-methylpropan-1-one?
The IUPAC name of 3-(4-bromopyrazol-1-yl)-1-[4-[(3-chlorophenyl)methyl]piperazin-1-yl]-2-methylpropan-1-one (CID 19540291) is 3-(4-bromopyrazol-1-yl)-1-[4-[(3-chlorophenyl)methyl]piperazin-1-yl]-2-methylpropan-1-one.
What is the SMILES notation for 3-(4-bromopyrazol-1-yl)-1-[4-[(3-chlorophenyl)methyl]piperazin-1-yl]-2-methylpropan-1-one?
The canonical SMILES for 3-(4-bromopyrazol-1-yl)-1-[4-[(3-chlorophenyl)methyl]piperazin-1-yl]-2-methylpropan-1-one is CC(Cn1cc(Br)cn1)C(=O)N1CCN(Cc2cccc(Cl)c2)CC1.
What is the InChIKey of 3-(4-bromopyrazol-1-yl)-1-[4-[(3-chlorophenyl)methyl]piperazin-1-yl]-2-methylpropan-1-one?
The InChIKey is JKIMXNMNXLIPBD-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22BrClN4O/c1-14(11-24-13-16(19)10-21-24)18(25)23-7-5-22(6-8-23)12-15-3-2-4-17(20)9-15/h2-4,9-10,13-14H,5-8,11-12H2,1H3.
What are the key properties of 3-(4-bromopyrazol-1-yl)-1-[4-[(3-chlorophenyl)methyl]piperazin-1-yl]-2-methylpropan-1-one?
3-(4-bromopyrazol-1-yl)-1-[4-[(3-chlorophenyl)methyl]piperazin-1-yl]-2-methylpropan-1-one has a molecular weight of 425.76 g/mol, XLogP of 3.28, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-bromopyrazol-1-yl)-1-[4-[(3-chlorophenyl)methyl]piperazin-1-yl]-2-methylpropan-1-one is sourced from PubChem (CID 19540291), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).