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

C16H21N5O2 — CID 2845118

IUPAC1-[3-(3,5-dimethylpyrazol-1-yl)-4-nitrophenyl]-4-methylpiperazine
SMILESCc1cc(C)n(-c2cc(N3CCN(C)CC3)ccc2[N+](=O)[O-])n1
InChIInChI=1S/C16H21N5O2/c1-12-10-13(2)20(17-12)16-11-14(4-5-15(16)21(22)23)19-8-6-18(3)7-9-19/h4-5,10-11H,6-9H2,1-3H3
InChIKeyNHOSMDUPJTUDCU-UHFFFAOYSA-N
MW315.38 g/mol
LogP2.15
Rot. Bonds3

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

1-[3-(3,5-dimethylpyrazol-1-yl)-4-nitrophenyl]-4-methylpiperazine (PubChem CID 2845118) has the molecular formula C16H21N5O2 and a molecular weight of 315.38 g/mol. Its IUPAC name is 1-[3-(3,5-dimethylpyrazol-1-yl)-4-nitrophenyl]-4-methylpiperazine.

Molecular Properties

Compound Name1-[3-(3,5-dimethylpyrazol-1-yl)-4-nitrophenyl]-4-methylpiperazine
PubChem CID2845118
Molecular FormulaC16H21N5O2
Molecular Weight315.38 g/mol
Exact Mass315.17
IUPAC Name1-[3-(3,5-dimethylpyrazol-1-yl)-4-nitrophenyl]-4-methylpiperazine
SMILESCc1cc(C)n(-c2cc(N3CCN(C)CC3)ccc2[N+](=O)[O-])n1
InChIInChI=1S/C16H21N5O2/c1-12-10-13(2)20(17-12)16-11-14(4-5-15(16)21(22)23)19-8-6-18(3)7-9-19/h4-5,10-11H,6-9H2,1-3H3
InChIKeyNHOSMDUPJTUDCU-UHFFFAOYSA-N
XLogP2.15
TPSA67.44 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.38
LogP ≤ 52.15
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

3,5-dimethyl-1-(2-nitrophenyl)-1H-pyrazole
CID 676927
3,5-Dimethyl-4-nitro-1-phenyl-1H-pyrazole
CID 796703
1-[3-(3,5-dimethyl-1H-pyrazol-1-yl)-4-nitrophenyl]piperazine
CID 2771418
3,5-Dimethyl-1-(4-nitrophenyl)-1H-pyrazole
CID 252929
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
4-[(1,5-dimethyl-4-nitropyrazol-3-yl)diazenyl]-N,N-diethylaniline
CID 3776314
1-(2,4-Dinitrophenyl)pyrazole
CID 101487
2-(3,5-Dimethyl-4-nitropyrazol-1-yl)-1-(4-phenylpiperazin-1-yl)ethanone
CID 2450066
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

Frequently Asked Questions

What is the IUPAC name of 1-[3-(3,5-dimethylpyrazol-1-yl)-4-nitrophenyl]-4-methylpiperazine?
The IUPAC name of 1-[3-(3,5-dimethylpyrazol-1-yl)-4-nitrophenyl]-4-methylpiperazine (CID 2845118) is 1-[3-(3,5-dimethylpyrazol-1-yl)-4-nitrophenyl]-4-methylpiperazine.
What is the SMILES notation for 1-[3-(3,5-dimethylpyrazol-1-yl)-4-nitrophenyl]-4-methylpiperazine?
The canonical SMILES for 1-[3-(3,5-dimethylpyrazol-1-yl)-4-nitrophenyl]-4-methylpiperazine is Cc1cc(C)n(-c2cc(N3CCN(C)CC3)ccc2[N+](=O)[O-])n1.
What is the InChIKey of 1-[3-(3,5-dimethylpyrazol-1-yl)-4-nitrophenyl]-4-methylpiperazine?
The InChIKey is NHOSMDUPJTUDCU-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21N5O2/c1-12-10-13(2)20(17-12)16-11-14(4-5-15(16)21(22)23)19-8-6-18(3)7-9-19/h4-5,10-11H,6-9H2,1-3H3.
What are the key properties of 1-[3-(3,5-dimethylpyrazol-1-yl)-4-nitrophenyl]-4-methylpiperazine?
1-[3-(3,5-dimethylpyrazol-1-yl)-4-nitrophenyl]-4-methylpiperazine has a molecular weight of 315.38 g/mol, XLogP of 2.15, 3 rotatable bonds, 0 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]-4-methylpiperazine is sourced from PubChem (CID 2845118), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).