1-(3-ethyl-1-methyl-4-nitropyrazol-5-yl)-4-(2-nitrophenyl)piperazine

C16H20N6O4 — CID 133423532

IUPAC1-(3-ethyl-1-methyl-4-nitropyrazol-5-yl)-4-(2-nitrophenyl)piperazine
SMILESCCc1nn(C)c(N2CCN(c3ccccc3[N+](=O)[O-])CC2)c1[N+](=O)[O-]
InChIInChI=1S/C16H20N6O4/c1-3-12-15(22(25)26)16(18(2)17-12)20-10-8-19(9-11-20)13-6-4-5-7-14(13)21(23)24/h4-7H,3,8-11H2,1-2H3
InChIKeyVKFSGJJOXNNTLD-UHFFFAOYSA-N
MW360.37 g/mol
LogP2.13
Rot. Bonds5

About 1-(3-ethyl-1-methyl-4-nitropyrazol-5-yl)-4-(2-nitrophenyl)piperazine

1-(3-ethyl-1-methyl-4-nitropyrazol-5-yl)-4-(2-nitrophenyl)piperazine (PubChem CID 133423532) has the molecular formula C16H20N6O4 and a molecular weight of 360.37 g/mol. Its IUPAC name is 1-(3-ethyl-1-methyl-4-nitropyrazol-5-yl)-4-(2-nitrophenyl)piperazine.

Molecular Properties

Compound Name1-(3-ethyl-1-methyl-4-nitropyrazol-5-yl)-4-(2-nitrophenyl)piperazine
PubChem CID133423532
Molecular FormulaC16H20N6O4
Molecular Weight360.37 g/mol
Exact Mass360.15
IUPAC Name1-(3-ethyl-1-methyl-4-nitropyrazol-5-yl)-4-(2-nitrophenyl)piperazine
SMILESCCc1nn(C)c(N2CCN(c3ccccc3[N+](=O)[O-])CC2)c1[N+](=O)[O-]
InChIInChI=1S/C16H20N6O4/c1-3-12-15(22(25)26)16(18(2)17-12)20-10-8-19(9-11-20)13-6-4-5-7-14(13)21(23)24/h4-7H,3,8-11H2,1-2H3
InChIKeyVKFSGJJOXNNTLD-UHFFFAOYSA-N
XLogP2.13
TPSA110.58 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.37
LogP ≤ 52.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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-(3-ethyl-1-methyl-4-nitropyrazol-5-yl)azepane
CID 133423341
2-[4-(3-ethyl-1-methyl-4-nitropyrazol-5-yl)piperazin-1-yl]-N-(2-ethylphenyl)acetamide
CID 133440523
1-[(5-chlorothiophen-2-yl)methyl]-4-(3-ethyl-1-methyl-4-nitropyrazol-5-yl)piperazine
CID 133424272
3-ethyl-1-(3-ethyl-1-methyl-4-nitropyrazol-5-yl)piperidine
CID 133440986
2-[1-(3-ethyl-1-methyl-4-nitropyrazol-5-yl)piperidin-4-yl]ethanamine
CID 66016624
1-(3-ethyl-1-methyl-4-nitropyrazol-5-yl)-4-(1H-pyrazol-5-yl)piperidine
CID 133441340
3-[[4-(3-ethyl-1-methyl-4-nitropyrazol-5-yl)piperazin-1-yl]methyl]-5-methyl-1,2-oxazole
CID 133440566
[1-(3-ethyl-1-methyl-4-nitropyrazol-5-yl)piperidin-4-yl]-(4-methylpiperidin-1-yl)methanone
CID 133441149
ethane;1-methyl-4-(2-nitrophenyl)-1,4-diazepane
CID 91421096
ethane;1-(2-nitrophenyl)piperidine
CID 177332919
1,3-dimethyl-5-[[4-(2-nitrophenyl)piperazin-1-yl]methyl]pyrazolo[5,4-b]pyridine
CID 87013100
(4-chlorophenyl)-[1-(3-ethyl-1-methyl-4-nitropyrazol-5-yl)piperidin-4-yl]methanol
CID 133441485

Frequently Asked Questions

What is the IUPAC name of 1-(3-ethyl-1-methyl-4-nitropyrazol-5-yl)-4-(2-nitrophenyl)piperazine?
The IUPAC name of 1-(3-ethyl-1-methyl-4-nitropyrazol-5-yl)-4-(2-nitrophenyl)piperazine (CID 133423532) is 1-(3-ethyl-1-methyl-4-nitropyrazol-5-yl)-4-(2-nitrophenyl)piperazine.
What is the SMILES notation for 1-(3-ethyl-1-methyl-4-nitropyrazol-5-yl)-4-(2-nitrophenyl)piperazine?
The canonical SMILES for 1-(3-ethyl-1-methyl-4-nitropyrazol-5-yl)-4-(2-nitrophenyl)piperazine is CCc1nn(C)c(N2CCN(c3ccccc3[N+](=O)[O-])CC2)c1[N+](=O)[O-].
What is the InChIKey of 1-(3-ethyl-1-methyl-4-nitropyrazol-5-yl)-4-(2-nitrophenyl)piperazine?
The InChIKey is VKFSGJJOXNNTLD-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20N6O4/c1-3-12-15(22(25)26)16(18(2)17-12)20-10-8-19(9-11-20)13-6-4-5-7-14(13)21(23)24/h4-7H,3,8-11H2,1-2H3.
What are the key properties of 1-(3-ethyl-1-methyl-4-nitropyrazol-5-yl)-4-(2-nitrophenyl)piperazine?
1-(3-ethyl-1-methyl-4-nitropyrazol-5-yl)-4-(2-nitrophenyl)piperazine has a molecular weight of 360.37 g/mol, XLogP of 2.13, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-ethyl-1-methyl-4-nitropyrazol-5-yl)-4-(2-nitrophenyl)piperazine is sourced from PubChem (CID 133423532), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).