1-(4-benzylpiperazin-1-yl)-2-(4-bromo-5-methyl-3-nitropyrazol-1-yl)ethanone

C17H20BrN5O3 — CID 1082042

IUPAC1-(4-benzylpiperazin-1-yl)-2-(4-bromo-5-methyl-3-nitropyrazol-1-yl)ethanone
SMILESCc1c(Br)c([N+](=O)[O-])nn1CC(=O)N1CCN(Cc2ccccc2)CC1
InChIInChI=1S/C17H20BrN5O3/c1-13-16(18)17(23(25)26)19-22(13)12-15(24)21-9-7-20(8-10-21)11-14-5-3-2-4-6-14/h2-6H,7-12H2,1H3
InChIKeyPJAYHDDCKVBTSA-UHFFFAOYSA-N
MW422.28 g/mol
LogP2.21
Rot. Bonds5

About 1-(4-benzylpiperazin-1-yl)-2-(4-bromo-5-methyl-3-nitropyrazol-1-yl)ethanone

1-(4-benzylpiperazin-1-yl)-2-(4-bromo-5-methyl-3-nitropyrazol-1-yl)ethanone (PubChem CID 1082042) has the molecular formula C17H20BrN5O3 and a molecular weight of 422.28 g/mol. Its IUPAC name is 1-(4-benzylpiperazin-1-yl)-2-(4-bromo-5-methyl-3-nitropyrazol-1-yl)ethanone.

Molecular Properties

Compound Name1-(4-benzylpiperazin-1-yl)-2-(4-bromo-5-methyl-3-nitropyrazol-1-yl)ethanone
PubChem CID1082042
Molecular FormulaC17H20BrN5O3
Molecular Weight422.28 g/mol
Exact Mass421.07
IUPAC Name1-(4-benzylpiperazin-1-yl)-2-(4-bromo-5-methyl-3-nitropyrazol-1-yl)ethanone
SMILESCc1c(Br)c([N+](=O)[O-])nn1CC(=O)N1CCN(Cc2ccccc2)CC1
InChIInChI=1S/C17H20BrN5O3/c1-13-16(18)17(23(25)26)19-22(13)12-15(24)21-9-7-20(8-10-21)11-14-5-3-2-4-6-14/h2-6H,7-12H2,1H3
InChIKeyPJAYHDDCKVBTSA-UHFFFAOYSA-N
XLogP2.21
TPSA84.51 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.28
LogP ≤ 52.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

2-(4-bromo-5-methyl-3-nitropyrazol-1-yl)-1-[4-(furan-2-ylmethyl)piperazin-1-yl]ethanone
CID 19528016
2-(4-bromo-5-methyl-3-nitropyrazol-1-yl)-1-[4-[(2,3-difluorophenyl)methyl]piperazin-1-yl]ethanone
CID 19528000
2-(4-chloro-5-methyl-3-nitropyrazol-1-yl)-1-[4-[(4-fluorophenyl)methyl]piperazin-1-yl]ethanone
CID 19527980
1-(4-benzylpiperazin-1-yl)-2-(5-methyl-3-nitropyrazol-1-yl)ethanone
CID 671632
2-(3,5-dimethyl-4-nitropyrazol-1-yl)-1-[4-[(3-methylphenyl)methyl]piperazin-1-yl]ethanone
CID 19531313
1-(4-benzylpiperazin-1-yl)-2-(4-bromo-3-methylpyrazol-1-yl)ethanone
CID 19289240
1-[4-[(3-chlorophenyl)methyl]piperazin-1-yl]-2-[5-methyl-4-nitro-3-(trifluoromethyl)pyrazol-1-yl]ethanone
CID 19527789
2-(3,5-dimethyl-4-nitropyrazol-1-yl)-1-[4-(pyridin-3-ylmethyl)piperazin-1-yl]ethanone
CID 19572614
1-(4-benzylpiperazin-1-yl)-3-nitropropan-1-one
CID 56666107
2-(4-bromo-3,5-dimethylpyrazol-1-yl)-1-[4-[[3-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]ethanone
CID 19527892
2-[4-bromo-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-1-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]ethanone
CID 19527479
1-(4-benzylpiperazin-1-yl)-2-(4-chloro-3-methylpyrazol-1-yl)ethanone
CID 19289275

Frequently Asked Questions

What is the IUPAC name of 1-(4-benzylpiperazin-1-yl)-2-(4-bromo-5-methyl-3-nitropyrazol-1-yl)ethanone?
The IUPAC name of 1-(4-benzylpiperazin-1-yl)-2-(4-bromo-5-methyl-3-nitropyrazol-1-yl)ethanone (CID 1082042) is 1-(4-benzylpiperazin-1-yl)-2-(4-bromo-5-methyl-3-nitropyrazol-1-yl)ethanone.
What is the SMILES notation for 1-(4-benzylpiperazin-1-yl)-2-(4-bromo-5-methyl-3-nitropyrazol-1-yl)ethanone?
The canonical SMILES for 1-(4-benzylpiperazin-1-yl)-2-(4-bromo-5-methyl-3-nitropyrazol-1-yl)ethanone is Cc1c(Br)c([N+](=O)[O-])nn1CC(=O)N1CCN(Cc2ccccc2)CC1.
What is the InChIKey of 1-(4-benzylpiperazin-1-yl)-2-(4-bromo-5-methyl-3-nitropyrazol-1-yl)ethanone?
The InChIKey is PJAYHDDCKVBTSA-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20BrN5O3/c1-13-16(18)17(23(25)26)19-22(13)12-15(24)21-9-7-20(8-10-21)11-14-5-3-2-4-6-14/h2-6H,7-12H2,1H3.
What are the key properties of 1-(4-benzylpiperazin-1-yl)-2-(4-bromo-5-methyl-3-nitropyrazol-1-yl)ethanone?
1-(4-benzylpiperazin-1-yl)-2-(4-bromo-5-methyl-3-nitropyrazol-1-yl)ethanone has a molecular weight of 422.28 g/mol, XLogP of 2.21, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-benzylpiperazin-1-yl)-2-(4-bromo-5-methyl-3-nitropyrazol-1-yl)ethanone is sourced from PubChem (CID 1082042), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).