1-[4-[(2,4-dichlorophenyl)methyl]piperazin-1-yl]-2-[5-methyl-4-nitro-3-(trifluoromethyl)pyrazol-1-yl]ethanone

C18H18Cl2F3N5O3 — CID 19527787

IUPAC1-[4-[(2,4-dichlorophenyl)methyl]piperazin-1-yl]-2-[5-methyl-4-nitro-3-(trifluoromethyl)pyrazol-1-yl]ethanone
SMILESCc1c([N+](=O)[O-])c(C(F)(F)F)nn1CC(=O)N1CCN(Cc2ccc(Cl)cc2Cl)CC1
InChIInChI=1S/C18H18Cl2F3N5O3/c1-11-16(28(30)31)17(18(21,22)23)24-27(11)10-15(29)26-6-4-25(5-7-26)9-12-2-3-13(19)8-14(12)20/h2-3,8H,4-7,9-10H2,1H3
InChIKeyQEUFHZGAVSCTQJ-UHFFFAOYSA-N
MW480.27 g/mol
LogP3.77
Rot. Bonds5

About 1-[4-[(2,4-dichlorophenyl)methyl]piperazin-1-yl]-2-[5-methyl-4-nitro-3-(trifluoromethyl)pyrazol-1-yl]ethanone

1-[4-[(2,4-dichlorophenyl)methyl]piperazin-1-yl]-2-[5-methyl-4-nitro-3-(trifluoromethyl)pyrazol-1-yl]ethanone (PubChem CID 19527787) has the molecular formula C18H18Cl2F3N5O3 and a molecular weight of 480.27 g/mol. Its IUPAC name is 1-[4-[(2,4-dichlorophenyl)methyl]piperazin-1-yl]-2-[5-methyl-4-nitro-3-(trifluoromethyl)pyrazol-1-yl]ethanone.

Molecular Properties

Compound Name1-[4-[(2,4-dichlorophenyl)methyl]piperazin-1-yl]-2-[5-methyl-4-nitro-3-(trifluoromethyl)pyrazol-1-yl]ethanone
PubChem CID19527787
Molecular FormulaC18H18Cl2F3N5O3
Molecular Weight480.27 g/mol
Exact Mass479.07
IUPAC Name1-[4-[(2,4-dichlorophenyl)methyl]piperazin-1-yl]-2-[5-methyl-4-nitro-3-(trifluoromethyl)pyrazol-1-yl]ethanone
SMILESCc1c([N+](=O)[O-])c(C(F)(F)F)nn1CC(=O)N1CCN(Cc2ccc(Cl)cc2Cl)CC1
InChIInChI=1S/C18H18Cl2F3N5O3/c1-11-16(28(30)31)17(18(21,22)23)24-27(11)10-15(29)26-6-4-25(5-7-26)9-12-2-3-13(19)8-14(12)20/h2-3,8H,4-7,9-10H2,1H3
InChIKeyQEUFHZGAVSCTQJ-UHFFFAOYSA-N
XLogP3.77
TPSA84.51 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500480.27
LogP ≤ 53.77
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-[(3-chlorophenyl)methyl]piperazin-1-yl]-2-[5-methyl-4-nitro-3-(trifluoromethyl)pyrazol-1-yl]ethanone
CID 19527789
1-[4-[(2,4-dichlorophenyl)methyl]piperazin-1-yl]-3-(3,5-dimethyl-4-nitropyrazol-1-yl)-2-methylpropan-1-one
CID 19540217
2-(4-chloro-3-methylpyrazol-1-yl)-1-[4-[(2,4-dichlorophenyl)methyl]piperazin-1-yl]ethanone
CID 19531523
2-[4-bromo-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-1-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]ethanone
CID 19527479
1-[4-[(2,4-dichlorophenyl)methyl]piperazin-1-yl]-3-(3-methyl-4-nitropyrazol-1-yl)propan-1-one
CID 19560339
2-[3-(difluoromethyl)-5-methyl-4-nitropyrazol-1-yl]-1-[4-[(4-methylphenyl)methyl]piperazin-1-yl]ethanone
CID 19297272
1-[4-[(2-chlorophenyl)methyl]piperazin-1-yl]-2-(5-methyl-3-nitropyrazol-1-yl)ethanone
CID 19531544
2-[2-[4-[(2,4-dichlorophenyl)methyl]piperazin-1-yl]-2-oxoethyl]pyrazole-3-carboxylic acid
CID 19485570
[4-[(2,4-dichlorophenyl)methyl]piperazin-1-yl]-[1-methyl-3-(trifluoromethyl)thieno[3,2-d]pyrazol-5-yl]methanone
CID 29096822
2-(3,5-dimethyl-4-nitropyrazol-1-yl)-1-[4-[(3-methylphenyl)methyl]piperazin-1-yl]ethanone
CID 19531313
N-(2,6-dichlorophenyl)-2-[5-methyl-4-nitro-3-(trifluoromethyl)pyrazol-1-yl]acetamide
CID 19524213
N-[4-chloro-1-[(4-chlorophenyl)methyl]pyrazol-3-yl]-2-[5-methyl-4-nitro-3-(trifluoromethyl)pyrazol-1-yl]acetamide
CID 19524376

Frequently Asked Questions

What is the IUPAC name of 1-[4-[(2,4-dichlorophenyl)methyl]piperazin-1-yl]-2-[5-methyl-4-nitro-3-(trifluoromethyl)pyrazol-1-yl]ethanone?
The IUPAC name of 1-[4-[(2,4-dichlorophenyl)methyl]piperazin-1-yl]-2-[5-methyl-4-nitro-3-(trifluoromethyl)pyrazol-1-yl]ethanone (CID 19527787) is 1-[4-[(2,4-dichlorophenyl)methyl]piperazin-1-yl]-2-[5-methyl-4-nitro-3-(trifluoromethyl)pyrazol-1-yl]ethanone.
What is the SMILES notation for 1-[4-[(2,4-dichlorophenyl)methyl]piperazin-1-yl]-2-[5-methyl-4-nitro-3-(trifluoromethyl)pyrazol-1-yl]ethanone?
The canonical SMILES for 1-[4-[(2,4-dichlorophenyl)methyl]piperazin-1-yl]-2-[5-methyl-4-nitro-3-(trifluoromethyl)pyrazol-1-yl]ethanone is Cc1c([N+](=O)[O-])c(C(F)(F)F)nn1CC(=O)N1CCN(Cc2ccc(Cl)cc2Cl)CC1.
What is the InChIKey of 1-[4-[(2,4-dichlorophenyl)methyl]piperazin-1-yl]-2-[5-methyl-4-nitro-3-(trifluoromethyl)pyrazol-1-yl]ethanone?
The InChIKey is QEUFHZGAVSCTQJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18Cl2F3N5O3/c1-11-16(28(30)31)17(18(21,22)23)24-27(11)10-15(29)26-6-4-25(5-7-26)9-12-2-3-13(19)8-14(12)20/h2-3,8H,4-7,9-10H2,1H3.
What are the key properties of 1-[4-[(2,4-dichlorophenyl)methyl]piperazin-1-yl]-2-[5-methyl-4-nitro-3-(trifluoromethyl)pyrazol-1-yl]ethanone?
1-[4-[(2,4-dichlorophenyl)methyl]piperazin-1-yl]-2-[5-methyl-4-nitro-3-(trifluoromethyl)pyrazol-1-yl]ethanone has a molecular weight of 480.27 g/mol, XLogP of 3.77, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[(2,4-dichlorophenyl)methyl]piperazin-1-yl]-2-[5-methyl-4-nitro-3-(trifluoromethyl)pyrazol-1-yl]ethanone is sourced from PubChem (CID 19527787), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).