1-[3-(3,5-dimethylpyrazol-1-yl)-4-nitrophenyl]piperazine

C15H19N5O2 — CID 2771418

IUPAC1-[3-(3,5-dimethylpyrazol-1-yl)-4-nitrophenyl]piperazine
SMILESCc1cc(C)n(-c2cc(N3CCNCC3)ccc2[N+](=O)[O-])n1
InChIInChI=1S/C15H19N5O2/c1-11-9-12(2)19(17-11)15-10-13(3-4-14(15)20(21)22)18-7-5-16-6-8-18/h3-4,9-10,16H,5-8H2,1-2H3
InChIKeyJMJWFMJOTXNCFI-UHFFFAOYSA-N
MW301.35 g/mol
LogP1.81
Rot. Bonds3

About 1-[3-(3,5-dimethylpyrazol-1-yl)-4-nitrophenyl]piperazine

1-[3-(3,5-dimethylpyrazol-1-yl)-4-nitrophenyl]piperazine (PubChem CID 2771418) has the molecular formula C15H19N5O2 and a molecular weight of 301.35 g/mol. Its IUPAC name is 1-[3-(3,5-dimethylpyrazol-1-yl)-4-nitrophenyl]piperazine.

Molecular Properties

Compound Name1-[3-(3,5-dimethylpyrazol-1-yl)-4-nitrophenyl]piperazine
PubChem CID2771418
Molecular FormulaC15H19N5O2
Molecular Weight301.35 g/mol
Exact Mass301.15
IUPAC Name1-[3-(3,5-dimethylpyrazol-1-yl)-4-nitrophenyl]piperazine
SMILESCc1cc(C)n(-c2cc(N3CCNCC3)ccc2[N+](=O)[O-])n1
InChIInChI=1S/C15H19N5O2/c1-11-9-12(2)19(17-11)15-10-13(3-4-14(15)20(21)22)18-7-5-16-6-8-18/h3-4,9-10,16H,5-8H2,1-2H3
InChIKeyJMJWFMJOTXNCFI-UHFFFAOYSA-N
XLogP1.81
TPSA76.23 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.35
LogP ≤ 51.81
H-Bond Donors ≤ 51
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

3,5-dimethyl-1-(2-nitrophenyl)-1H-pyrazole
CID 676927
1-[3-(3,5-Dimethylpyrazol-1-yl)-4-nitrophenyl]-4-methylpiperazine
CID 2845118
N-(5-(4-methylpiperazin-1-yl)-2-nitrophenyl)-1H-pyrrol-1-amine
CID 11630824
1-(2,4-Dinitrophenyl)-3,5-dimethylpyrazole
CID 344769
2-[3-(3,5-dimethylpyrazol-1-yl)-4-nitrophenyl]-3,4-dihydro-1H-isoquinoline
CID 2905908
1-[4-[3-(3,5-Dimethylpyrazol-1-yl)-4-nitrophenyl]piperazin-1-yl]ethanone
CID 2905751
N-[4-(dimethylamino)phenyl]-2-{4-nitro-3,5-dimethyl-1H-pyrazol-1-yl}acetamide
CID 753066
Pyrazole, 3-methyl-1-(2,4-dinitro)phenyl-
CID 13173025
1-[3-(3,5-dimethylpyrazol-1-yl)-4-nitrophenyl]-3,4-dihydro-2H-quinoline
CID 171346565
4-[3-(3,5-dimethyl-1H-pyrazol-1-yl)-4-nitrophenyl]-2,6-dimethylmorpholine
CID 2900126
1-(2,4-Dinitrophenyl)-5-methylpyrazole
CID 13173027
Pyrazole, 3,4,5-trimethyl-1-(2,4-dinitro)phenyl-
CID 15189211

Frequently Asked Questions

What is the IUPAC name of 1-[3-(3,5-dimethylpyrazol-1-yl)-4-nitrophenyl]piperazine?
The IUPAC name of 1-[3-(3,5-dimethylpyrazol-1-yl)-4-nitrophenyl]piperazine (CID 2771418) is 1-[3-(3,5-dimethylpyrazol-1-yl)-4-nitrophenyl]piperazine.
What is the SMILES notation for 1-[3-(3,5-dimethylpyrazol-1-yl)-4-nitrophenyl]piperazine?
The canonical SMILES for 1-[3-(3,5-dimethylpyrazol-1-yl)-4-nitrophenyl]piperazine is Cc1cc(C)n(-c2cc(N3CCNCC3)ccc2[N+](=O)[O-])n1.
What is the InChIKey of 1-[3-(3,5-dimethylpyrazol-1-yl)-4-nitrophenyl]piperazine?
The InChIKey is JMJWFMJOTXNCFI-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19N5O2/c1-11-9-12(2)19(17-11)15-10-13(3-4-14(15)20(21)22)18-7-5-16-6-8-18/h3-4,9-10,16H,5-8H2,1-2H3.
What are the key properties of 1-[3-(3,5-dimethylpyrazol-1-yl)-4-nitrophenyl]piperazine?
1-[3-(3,5-dimethylpyrazol-1-yl)-4-nitrophenyl]piperazine has a molecular weight of 301.35 g/mol, XLogP of 1.81, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(3,5-dimethylpyrazol-1-yl)-4-nitrophenyl]piperazine is sourced from PubChem (CID 2771418), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).