1-[4-[(2-chlorophenyl)methyl]piperazin-1-yl]-2-(5-methyl-3-nitropyrazol-1-yl)ethanone

C17H20ClN5O3 — CID 19531544

IUPAC1-[4-[(2-chlorophenyl)methyl]piperazin-1-yl]-2-(5-methyl-3-nitropyrazol-1-yl)ethanone
SMILESCc1cc([N+](=O)[O-])nn1CC(=O)N1CCN(Cc2ccccc2Cl)CC1
InChIInChI=1S/C17H20ClN5O3/c1-13-10-16(23(25)26)19-22(13)12-17(24)21-8-6-20(7-9-21)11-14-4-2-3-5-15(14)18/h2-5,10H,6-9,11-12H2,1H3
InChIKeyXIPSVQDKCRDAGD-UHFFFAOYSA-N
MW377.83 g/mol
LogP2.10
Rot. Bonds5

About 1-[4-[(2-chlorophenyl)methyl]piperazin-1-yl]-2-(5-methyl-3-nitropyrazol-1-yl)ethanone

1-[4-[(2-chlorophenyl)methyl]piperazin-1-yl]-2-(5-methyl-3-nitropyrazol-1-yl)ethanone (PubChem CID 19531544) has the molecular formula C17H20ClN5O3 and a molecular weight of 377.83 g/mol. Its IUPAC name is 1-[4-[(2-chlorophenyl)methyl]piperazin-1-yl]-2-(5-methyl-3-nitropyrazol-1-yl)ethanone.

Molecular Properties

Compound Name1-[4-[(2-chlorophenyl)methyl]piperazin-1-yl]-2-(5-methyl-3-nitropyrazol-1-yl)ethanone
PubChem CID19531544
Molecular FormulaC17H20ClN5O3
Molecular Weight377.83 g/mol
Exact Mass377.13
IUPAC Name1-[4-[(2-chlorophenyl)methyl]piperazin-1-yl]-2-(5-methyl-3-nitropyrazol-1-yl)ethanone
SMILESCc1cc([N+](=O)[O-])nn1CC(=O)N1CCN(Cc2ccccc2Cl)CC1
InChIInChI=1S/C17H20ClN5O3/c1-13-10-16(23(25)26)19-22(13)12-17(24)21-8-6-20(7-9-21)11-14-4-2-3-5-15(14)18/h2-5,10H,6-9,11-12H2,1H3
InChIKeyXIPSVQDKCRDAGD-UHFFFAOYSA-N
XLogP2.10
TPSA84.51 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.83
LogP ≤ 52.10
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

1-(4-benzylpiperazin-1-yl)-2-(5-methyl-3-nitropyrazol-1-yl)ethanone
CID 671632
1-[4-[(2,3-difluorophenyl)methyl]piperazin-1-yl]-2-(5-methyl-3-nitropyrazol-1-yl)ethanone
CID 19531543
1-[4-[(2-fluorophenyl)methyl]piperazin-1-yl]-3-(5-methyl-3-nitropyrazol-1-yl)propan-1-one
CID 19560297
2-[3,5-bis(difluoromethyl)pyrazol-1-yl]-1-[4-[(2-chlorophenyl)methyl]piperazin-1-yl]ethanone
CID 19531497
ethyl 4-[2-(5-methyl-3-nitropyrazol-1-yl)acetyl]piperazine-1-carboxylate
CID 4773615
3-(5-methyl-3-nitropyrazol-1-yl)-1-[4-[(4-methylphenyl)methyl]piperazin-1-yl]propan-1-one
CID 19297154
1-[(2,3-dichlorophenyl)methyl]-5-methyl-3-nitropyrazole
CID 17386070
[4-[(2-chlorophenyl)methyl]piperazin-1-yl]-[3-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]phenyl]methanone
CID 19294876
1-[4-[(2,4-dichlorophenyl)methyl]piperazin-1-yl]-2-[5-methyl-4-nitro-3-(trifluoromethyl)pyrazol-1-yl]ethanone
CID 19527787
N-[1-[(2-chlorophenyl)methyl]pyrazol-3-yl]-3-(5-methyl-3-nitropyrazol-1-yl)propanamide
CID 19285433
[4-[(2-chlorophenyl)methyl]piperazin-1-yl]-[4-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]phenyl]methanone
CID 19294925
N-[(2-chlorophenyl)methyl]-5-methyl-4-[(5-methyl-3-nitropyrazol-1-yl)methyl]-1,2-oxazole-3-carboxamide
CID 19442527

Frequently Asked Questions

What is the IUPAC name of 1-[4-[(2-chlorophenyl)methyl]piperazin-1-yl]-2-(5-methyl-3-nitropyrazol-1-yl)ethanone?
The IUPAC name of 1-[4-[(2-chlorophenyl)methyl]piperazin-1-yl]-2-(5-methyl-3-nitropyrazol-1-yl)ethanone (CID 19531544) is 1-[4-[(2-chlorophenyl)methyl]piperazin-1-yl]-2-(5-methyl-3-nitropyrazol-1-yl)ethanone.
What is the SMILES notation for 1-[4-[(2-chlorophenyl)methyl]piperazin-1-yl]-2-(5-methyl-3-nitropyrazol-1-yl)ethanone?
The canonical SMILES for 1-[4-[(2-chlorophenyl)methyl]piperazin-1-yl]-2-(5-methyl-3-nitropyrazol-1-yl)ethanone is Cc1cc([N+](=O)[O-])nn1CC(=O)N1CCN(Cc2ccccc2Cl)CC1.
What is the InChIKey of 1-[4-[(2-chlorophenyl)methyl]piperazin-1-yl]-2-(5-methyl-3-nitropyrazol-1-yl)ethanone?
The InChIKey is XIPSVQDKCRDAGD-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20ClN5O3/c1-13-10-16(23(25)26)19-22(13)12-17(24)21-8-6-20(7-9-21)11-14-4-2-3-5-15(14)18/h2-5,10H,6-9,11-12H2,1H3.
What are the key properties of 1-[4-[(2-chlorophenyl)methyl]piperazin-1-yl]-2-(5-methyl-3-nitropyrazol-1-yl)ethanone?
1-[4-[(2-chlorophenyl)methyl]piperazin-1-yl]-2-(5-methyl-3-nitropyrazol-1-yl)ethanone has a molecular weight of 377.83 g/mol, XLogP of 2.10, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[(2-chlorophenyl)methyl]piperazin-1-yl]-2-(5-methyl-3-nitropyrazol-1-yl)ethanone is sourced from PubChem (CID 19531544), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).