1-[4-[(2,6-dichlorophenyl)methyl]piperazin-1-yl]-2-(3-methyl-4-nitropyrazol-1-yl)propan-1-one

C18H21Cl2N5O3 — CID 19536375

IUPAC1-[4-[(2,6-dichlorophenyl)methyl]piperazin-1-yl]-2-(3-methyl-4-nitropyrazol-1-yl)propan-1-one
SMILESCc1nn(C(C)C(=O)N2CCN(Cc3c(Cl)cccc3Cl)CC2)cc1[N+](=O)[O-]
InChIInChI=1S/C18H21Cl2N5O3/c1-12-17(25(27)28)11-24(21-12)13(2)18(26)23-8-6-22(7-9-23)10-14-15(19)4-3-5-16(14)20/h3-5,11,13H,6-10H2,1-2H3
InChIKeyDJKCTFCDGRYHJY-UHFFFAOYSA-N
MW426.30 g/mol
LogP3.31
Rot. Bonds5

About 1-[4-[(2,6-dichlorophenyl)methyl]piperazin-1-yl]-2-(3-methyl-4-nitropyrazol-1-yl)propan-1-one

1-[4-[(2,6-dichlorophenyl)methyl]piperazin-1-yl]-2-(3-methyl-4-nitropyrazol-1-yl)propan-1-one (PubChem CID 19536375) has the molecular formula C18H21Cl2N5O3 and a molecular weight of 426.30 g/mol. Its IUPAC name is 1-[4-[(2,6-dichlorophenyl)methyl]piperazin-1-yl]-2-(3-methyl-4-nitropyrazol-1-yl)propan-1-one.

Molecular Properties

Compound Name1-[4-[(2,6-dichlorophenyl)methyl]piperazin-1-yl]-2-(3-methyl-4-nitropyrazol-1-yl)propan-1-one
PubChem CID19536375
Molecular FormulaC18H21Cl2N5O3
Molecular Weight426.30 g/mol
Exact Mass425.10
IUPAC Name1-[4-[(2,6-dichlorophenyl)methyl]piperazin-1-yl]-2-(3-methyl-4-nitropyrazol-1-yl)propan-1-one
SMILESCc1nn(C(C)C(=O)N2CCN(Cc3c(Cl)cccc3Cl)CC2)cc1[N+](=O)[O-]
InChIInChI=1S/C18H21Cl2N5O3/c1-12-17(25(27)28)11-24(21-12)13(2)18(26)23-8-6-22(7-9-23)10-14-15(19)4-3-5-16(14)20/h3-5,11,13H,6-10H2,1-2H3
InChIKeyDJKCTFCDGRYHJY-UHFFFAOYSA-N
XLogP3.31
TPSA84.51 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.30
LogP ≤ 53.31
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-(3-methyl-4-nitropyrazol-1-yl)propan-1-one
CID 19536370
1-[4-[(2,6-dichlorophenyl)methyl]piperazin-1-yl]-2-(5-methyl-4-nitropyrazol-1-yl)propan-1-one
CID 19536638
1-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]-2-(3-methoxy-4-nitropyrazol-1-yl)propan-1-one
CID 19536109
2-(4-chloro-3-methylpyrazol-1-yl)-1-[4-[(3-methylphenyl)methyl]piperazin-1-yl]propan-1-one
CID 19536443
2-(4-chloro-3-methylpyrazol-1-yl)-1-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]propan-1-one
CID 19536444
N-(2,6-dichlorophenyl)-2-(3-methyl-4-nitropyrazol-1-yl)propanamide
CID 19533024
2-(4-chloro-3-methylpyrazol-1-yl)-1-[4-[(4-fluorophenyl)methyl]piperazin-1-yl]propan-1-one
CID 19536441
1-[4-[(2-chloro-4-fluorophenyl)methyl]piperazin-1-yl]-2-(3-methoxy-4-nitropyrazol-1-yl)propan-1-one
CID 19536100
2-(3-methyl-4-nitropyrazol-1-yl)-N-[4-(piperidin-1-ylmethyl)phenyl]propanamide
CID 19533117
1-[4-[(2-chloro-6-fluorophenyl)methyl]piperazin-1-yl]-2-(4-chloropyrazol-1-yl)propan-1-one
CID 19536591
N-[1-[(2-chloro-6-fluorophenyl)methyl]-1,2,4-triazol-3-yl]-2-(3-methyl-4-nitropyrazol-1-yl)propanamide
CID 19533212
(2S)-1-[(2S,6R)-2,6-dimethylmorpholin-4-yl]-2-(3-methyl-4-nitropyrazol-1-yl)propan-1-one
CID 27852183

Frequently Asked Questions

What is the IUPAC name of 1-[4-[(2,6-dichlorophenyl)methyl]piperazin-1-yl]-2-(3-methyl-4-nitropyrazol-1-yl)propan-1-one?
The IUPAC name of 1-[4-[(2,6-dichlorophenyl)methyl]piperazin-1-yl]-2-(3-methyl-4-nitropyrazol-1-yl)propan-1-one (CID 19536375) is 1-[4-[(2,6-dichlorophenyl)methyl]piperazin-1-yl]-2-(3-methyl-4-nitropyrazol-1-yl)propan-1-one.
What is the SMILES notation for 1-[4-[(2,6-dichlorophenyl)methyl]piperazin-1-yl]-2-(3-methyl-4-nitropyrazol-1-yl)propan-1-one?
The canonical SMILES for 1-[4-[(2,6-dichlorophenyl)methyl]piperazin-1-yl]-2-(3-methyl-4-nitropyrazol-1-yl)propan-1-one is Cc1nn(C(C)C(=O)N2CCN(Cc3c(Cl)cccc3Cl)CC2)cc1[N+](=O)[O-].
What is the InChIKey of 1-[4-[(2,6-dichlorophenyl)methyl]piperazin-1-yl]-2-(3-methyl-4-nitropyrazol-1-yl)propan-1-one?
The InChIKey is DJKCTFCDGRYHJY-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21Cl2N5O3/c1-12-17(25(27)28)11-24(21-12)13(2)18(26)23-8-6-22(7-9-23)10-14-15(19)4-3-5-16(14)20/h3-5,11,13H,6-10H2,1-2H3.
What are the key properties of 1-[4-[(2,6-dichlorophenyl)methyl]piperazin-1-yl]-2-(3-methyl-4-nitropyrazol-1-yl)propan-1-one?
1-[4-[(2,6-dichlorophenyl)methyl]piperazin-1-yl]-2-(3-methyl-4-nitropyrazol-1-yl)propan-1-one has a molecular weight of 426.30 g/mol, XLogP of 3.31, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[(2,6-dichlorophenyl)methyl]piperazin-1-yl]-2-(3-methyl-4-nitropyrazol-1-yl)propan-1-one is sourced from PubChem (CID 19536375), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).