1-[4-[(2,4-dichlorophenyl)methyl]piperazin-1-yl]-3-(3,5-dimethyl-4-nitropyrazol-1-yl)-2-methylpropan-1-one

C20H25Cl2N5O3 — CID 19540217

IUPAC1-[4-[(2,4-dichlorophenyl)methyl]piperazin-1-yl]-3-(3,5-dimethyl-4-nitropyrazol-1-yl)-2-methylpropan-1-one
SMILESCc1nn(CC(C)C(=O)N2CCN(Cc3ccc(Cl)cc3Cl)CC2)c(C)c1[N+](=O)[O-]
InChIInChI=1S/C20H25Cl2N5O3/c1-13(11-26-15(3)19(27(29)30)14(2)23-26)20(28)25-8-6-24(7-9-25)12-16-4-5-17(21)10-18(16)22/h4-5,10,13H,6-9,11-12H2,1-3H3
InChIKeyDGZXLMJYEJKLRU-UHFFFAOYSA-N
MW454.36 g/mol
LogP3.70
Rot. Bonds6

About 1-[4-[(2,4-dichlorophenyl)methyl]piperazin-1-yl]-3-(3,5-dimethyl-4-nitropyrazol-1-yl)-2-methylpropan-1-one

1-[4-[(2,4-dichlorophenyl)methyl]piperazin-1-yl]-3-(3,5-dimethyl-4-nitropyrazol-1-yl)-2-methylpropan-1-one (PubChem CID 19540217) has the molecular formula C20H25Cl2N5O3 and a molecular weight of 454.36 g/mol. Its IUPAC name is 1-[4-[(2,4-dichlorophenyl)methyl]piperazin-1-yl]-3-(3,5-dimethyl-4-nitropyrazol-1-yl)-2-methylpropan-1-one.

Molecular Properties

Compound Name1-[4-[(2,4-dichlorophenyl)methyl]piperazin-1-yl]-3-(3,5-dimethyl-4-nitropyrazol-1-yl)-2-methylpropan-1-one
PubChem CID19540217
Molecular FormulaC20H25Cl2N5O3
Molecular Weight454.36 g/mol
Exact Mass453.13
IUPAC Name1-[4-[(2,4-dichlorophenyl)methyl]piperazin-1-yl]-3-(3,5-dimethyl-4-nitropyrazol-1-yl)-2-methylpropan-1-one
SMILESCc1nn(CC(C)C(=O)N2CCN(Cc3ccc(Cl)cc3Cl)CC2)c(C)c1[N+](=O)[O-]
InChIInChI=1S/C20H25Cl2N5O3/c1-13(11-26-15(3)19(27(29)30)14(2)23-26)20(28)25-8-6-24(7-9-25)12-16-4-5-17(21)10-18(16)22/h4-5,10,13H,6-9,11-12H2,1-3H3
InChIKeyDGZXLMJYEJKLRU-UHFFFAOYSA-N
XLogP3.70
TPSA84.51 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.36
LogP ≤ 53.70
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-[(2,4-dichlorophenyl)methyl]piperazin-1-yl]-2-[5-methyl-4-nitro-3-(trifluoromethyl)pyrazol-1-yl]ethanone
CID 19527787
3-[5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]-1-[4-[(2,4-dichlorophenyl)methyl]piperazin-1-yl]-2-methylpropan-1-one
CID 19540409
[4-[(2-chlorophenyl)methyl]piperazin-1-yl]-[4-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]phenyl]methanone
CID 19294925
[4-[(2-chlorophenyl)methyl]piperazin-1-yl]-[3-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]phenyl]methanone
CID 19294876
N-(5-chloro-2-hydroxyphenyl)-3-(3,5-dimethyl-4-nitropyrazol-1-yl)-2-methylpropanamide
CID 19562110
1-[4-[(2,4-dichlorophenyl)methyl]piperazin-1-yl]-3-(3-methyl-4-nitropyrazol-1-yl)propan-1-one
CID 19560339
3-(4-chloro-3,5-dimethylpyrazol-1-yl)-1-[4-[(1-ethyl-3-methylpyrazol-4-yl)methyl]piperazin-1-yl]-2-methylpropan-1-one;hydrochloride
CID 171667399
N-[1-[(2,4-dichlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-1,3-dimethyl-4-nitropyrazole-5-carboxamide
CID 19480627
N-[1-[(2,4-dichlorophenyl)methyl]-5-methylpyrazol-3-yl]-3-(3,5-dimethyl-4-nitropyrazol-1-yl)propanamide
CID 19337215
[4-[(2-chlorophenyl)methyl]piperazin-1-yl]-[1-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]pyrazol-3-yl]methanone
CID 19472419
2-(4-chloro-3-methylpyrazol-1-yl)-1-[4-[(2,4-dichlorophenyl)methyl]piperazin-1-yl]ethanone
CID 19531523
3-(3,5-dimethyl-4-nitropyrazol-1-yl)-1-[4-[(2-fluorophenyl)methyl]piperazin-1-yl]propan-1-one
CID 19558473

Frequently Asked Questions

What is the IUPAC name of 1-[4-[(2,4-dichlorophenyl)methyl]piperazin-1-yl]-3-(3,5-dimethyl-4-nitropyrazol-1-yl)-2-methylpropan-1-one?
The IUPAC name of 1-[4-[(2,4-dichlorophenyl)methyl]piperazin-1-yl]-3-(3,5-dimethyl-4-nitropyrazol-1-yl)-2-methylpropan-1-one (CID 19540217) is 1-[4-[(2,4-dichlorophenyl)methyl]piperazin-1-yl]-3-(3,5-dimethyl-4-nitropyrazol-1-yl)-2-methylpropan-1-one.
What is the SMILES notation for 1-[4-[(2,4-dichlorophenyl)methyl]piperazin-1-yl]-3-(3,5-dimethyl-4-nitropyrazol-1-yl)-2-methylpropan-1-one?
The canonical SMILES for 1-[4-[(2,4-dichlorophenyl)methyl]piperazin-1-yl]-3-(3,5-dimethyl-4-nitropyrazol-1-yl)-2-methylpropan-1-one is Cc1nn(CC(C)C(=O)N2CCN(Cc3ccc(Cl)cc3Cl)CC2)c(C)c1[N+](=O)[O-].
What is the InChIKey of 1-[4-[(2,4-dichlorophenyl)methyl]piperazin-1-yl]-3-(3,5-dimethyl-4-nitropyrazol-1-yl)-2-methylpropan-1-one?
The InChIKey is DGZXLMJYEJKLRU-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25Cl2N5O3/c1-13(11-26-15(3)19(27(29)30)14(2)23-26)20(28)25-8-6-24(7-9-25)12-16-4-5-17(21)10-18(16)22/h4-5,10,13H,6-9,11-12H2,1-3H3.
What are the key properties of 1-[4-[(2,4-dichlorophenyl)methyl]piperazin-1-yl]-3-(3,5-dimethyl-4-nitropyrazol-1-yl)-2-methylpropan-1-one?
1-[4-[(2,4-dichlorophenyl)methyl]piperazin-1-yl]-3-(3,5-dimethyl-4-nitropyrazol-1-yl)-2-methylpropan-1-one has a molecular weight of 454.36 g/mol, XLogP of 3.70, 6 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]-3-(3,5-dimethyl-4-nitropyrazol-1-yl)-2-methylpropan-1-one is sourced from PubChem (CID 19540217), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).