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

C18H21Cl2N5O3 — CID 19560339

IUPAC1-[4-[(2,4-dichlorophenyl)methyl]piperazin-1-yl]-3-(3-methyl-4-nitropyrazol-1-yl)propan-1-one
SMILESCc1nn(CCC(=O)N2CCN(Cc3ccc(Cl)cc3Cl)CC2)cc1[N+](=O)[O-]
InChIInChI=1S/C18H21Cl2N5O3/c1-13-17(25(27)28)12-24(21-13)5-4-18(26)23-8-6-22(7-9-23)11-14-2-3-15(19)10-16(14)20/h2-3,10,12H,4-9,11H2,1H3
InChIKeyGHQCVOUNFWOTES-UHFFFAOYSA-N
MW426.30 g/mol
LogP3.14
Rot. Bonds6

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

1-[4-[(2,4-dichlorophenyl)methyl]piperazin-1-yl]-3-(3-methyl-4-nitropyrazol-1-yl)propan-1-one (PubChem CID 19560339) has the molecular formula C18H21Cl2N5O3 and a molecular weight of 426.30 g/mol. Its IUPAC name is 1-[4-[(2,4-dichlorophenyl)methyl]piperazin-1-yl]-3-(3-methyl-4-nitropyrazol-1-yl)propan-1-one.

Molecular Properties

Compound Name1-[4-[(2,4-dichlorophenyl)methyl]piperazin-1-yl]-3-(3-methyl-4-nitropyrazol-1-yl)propan-1-one
PubChem CID19560339
Molecular FormulaC18H21Cl2N5O3
Molecular Weight426.30 g/mol
Exact Mass425.10
IUPAC Name1-[4-[(2,4-dichlorophenyl)methyl]piperazin-1-yl]-3-(3-methyl-4-nitropyrazol-1-yl)propan-1-one
SMILESCc1nn(CCC(=O)N2CCN(Cc3ccc(Cl)cc3Cl)CC2)cc1[N+](=O)[O-]
InChIInChI=1S/C18H21Cl2N5O3/c1-13-17(25(27)28)12-24(21-13)5-4-18(26)23-8-6-22(7-9-23)11-14-2-3-15(19)10-16(14)20/h2-3,10,12H,4-9,11H2,1H3
InChIKeyGHQCVOUNFWOTES-UHFFFAOYSA-N
XLogP3.14
TPSA84.51 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.30
LogP ≤ 53.14
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

3-(3-methyl-4-nitropyrazol-1-yl)-1-[4-[(4-methylphenyl)methyl]piperazin-1-yl]propan-1-one
CID 19297160
3-(3-methyl-4-nitropyrazol-1-yl)-1-[4-[(3-methylphenyl)methyl]piperazin-1-yl]propan-1-one
CID 19560342
2-(4-chloro-3-methylpyrazol-1-yl)-1-[4-[(2,4-dichlorophenyl)methyl]piperazin-1-yl]ethanone
CID 19531523
N-[4-bromo-1-[(2,4-dichlorophenyl)methyl]pyrazol-3-yl]-3-(3-methyl-4-nitropyrazol-1-yl)propanamide
CID 19539879
1-[4-[(2,4-dichlorophenyl)methyl]piperazin-1-yl]-2-[5-methyl-4-nitro-3-(trifluoromethyl)pyrazol-1-yl]ethanone
CID 19527787
3-(4-chloro-3-methylpyrazol-1-yl)-1-[4-[(1-methylpyrazol-4-yl)methyl]piperazin-1-yl]propan-1-one
CID 19560397
N-[1-[(2,4-dichlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-2-(3-methyl-4-nitropyrazol-1-yl)acetamide
CID 19522101
1-[4-[(2,4-dichlorophenyl)methyl]piperazin-1-yl]-3-(3,5-dimethyl-4-nitropyrazol-1-yl)-2-methylpropan-1-one
CID 19540217
[4-[(2,4-dichlorophenyl)methyl]piperazin-1-yl]-(2,5-dimethylpyrazol-3-yl)methanone
CID 19479072
1-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)-3-(3-methyl-4-nitropyrazol-1-yl)propan-1-one
CID 4769395
3-(4-bromo-3-methylpyrazol-1-yl)-1-[4-[(2,6-dichlorophenyl)methyl]piperazin-1-yl]propan-1-one
CID 19560111
(4-chloro-3-nitrophenyl)-[4-[(1,3-dimethylpyrazol-4-yl)methyl]piperazin-1-yl]methanone
CID 19333865

Frequently Asked Questions

What is the IUPAC name of 1-[4-[(2,4-dichlorophenyl)methyl]piperazin-1-yl]-3-(3-methyl-4-nitropyrazol-1-yl)propan-1-one?
The IUPAC name of 1-[4-[(2,4-dichlorophenyl)methyl]piperazin-1-yl]-3-(3-methyl-4-nitropyrazol-1-yl)propan-1-one (CID 19560339) is 1-[4-[(2,4-dichlorophenyl)methyl]piperazin-1-yl]-3-(3-methyl-4-nitropyrazol-1-yl)propan-1-one.
What is the SMILES notation for 1-[4-[(2,4-dichlorophenyl)methyl]piperazin-1-yl]-3-(3-methyl-4-nitropyrazol-1-yl)propan-1-one?
The canonical SMILES for 1-[4-[(2,4-dichlorophenyl)methyl]piperazin-1-yl]-3-(3-methyl-4-nitropyrazol-1-yl)propan-1-one is Cc1nn(CCC(=O)N2CCN(Cc3ccc(Cl)cc3Cl)CC2)cc1[N+](=O)[O-].
What is the InChIKey of 1-[4-[(2,4-dichlorophenyl)methyl]piperazin-1-yl]-3-(3-methyl-4-nitropyrazol-1-yl)propan-1-one?
The InChIKey is GHQCVOUNFWOTES-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21Cl2N5O3/c1-13-17(25(27)28)12-24(21-13)5-4-18(26)23-8-6-22(7-9-23)11-14-2-3-15(19)10-16(14)20/h2-3,10,12H,4-9,11H2,1H3.
What are the key properties of 1-[4-[(2,4-dichlorophenyl)methyl]piperazin-1-yl]-3-(3-methyl-4-nitropyrazol-1-yl)propan-1-one?
1-[4-[(2,4-dichlorophenyl)methyl]piperazin-1-yl]-3-(3-methyl-4-nitropyrazol-1-yl)propan-1-one has a molecular weight of 426.30 g/mol, XLogP of 3.14, 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-methyl-4-nitropyrazol-1-yl)propan-1-one is sourced from PubChem (CID 19560339), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).