3-[(3R)-3-methyl-4-[(2-nitrophenyl)methyl]piperazin-1-yl]pyrazine-2-carbonitrile

C17H18N6O2 — CID 124591652

IUPAC3-[(3R)-3-methyl-4-[(2-nitrophenyl)methyl]piperazin-1-yl]pyrazine-2-carbonitrile
SMILESC[C@@H]1CN(c2nccnc2C#N)CCN1Cc1ccccc1[N+](=O)[O-]
InChIInChI=1S/C17H18N6O2/c1-13-11-22(17-15(10-18)19-6-7-20-17)9-8-21(13)12-14-4-2-3-5-16(14)23(24)25/h2-7,13H,8-9,11-12H2,1H3/t13-/m1/s1
InChIKeyHBZDXWWNCLQANC-CYBMUJFWSA-N
MW338.37 g/mol
LogP1.97
Rot. Bonds4

About 3-[(3R)-3-methyl-4-[(2-nitrophenyl)methyl]piperazin-1-yl]pyrazine-2-carbonitrile

3-[(3R)-3-methyl-4-[(2-nitrophenyl)methyl]piperazin-1-yl]pyrazine-2-carbonitrile (PubChem CID 124591652) has the molecular formula C17H18N6O2 and a molecular weight of 338.37 g/mol. Its IUPAC name is 3-[(3R)-3-methyl-4-[(2-nitrophenyl)methyl]piperazin-1-yl]pyrazine-2-carbonitrile.

Molecular Properties

Compound Name3-[(3R)-3-methyl-4-[(2-nitrophenyl)methyl]piperazin-1-yl]pyrazine-2-carbonitrile
PubChem CID124591652
Molecular FormulaC17H18N6O2
Molecular Weight338.37 g/mol
Exact Mass338.15
IUPAC Name3-[(3R)-3-methyl-4-[(2-nitrophenyl)methyl]piperazin-1-yl]pyrazine-2-carbonitrile
SMILESC[C@@H]1CN(c2nccnc2C#N)CCN1Cc1ccccc1[N+](=O)[O-]
InChIInChI=1S/C17H18N6O2/c1-13-11-22(17-15(10-18)19-6-7-20-17)9-8-21(13)12-14-4-2-3-5-16(14)23(24)25/h2-7,13H,8-9,11-12H2,1H3/t13-/m1/s1
InChIKeyHBZDXWWNCLQANC-CYBMUJFWSA-N
XLogP1.97
TPSA99.19 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.37
LogP ≤ 51.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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-(1,3-thiazol-2-ylmethyl)piperazin-1-yl]pyrazine-2-carbonitrile
CID 136517014
3-[(3R)-3-methyl-4-(3-oxo-3-phenylpropyl)piperazin-1-yl]pyrazine-2-carbonitrile
CID 124616217
2-methyl-4-(3-nitro-2-pyridinyl)-1-(2,2,2-trifluoroethyl)piperazine
CID 133431499
3-(furan-2-yl)-5-[(3S)-3-methyl-4-[(2-nitrophenyl)methyl]piperazin-1-yl]-[1,2,4]triazolo[4,3-c]quinazoline
CID 92994273
N-[[1-(3-cyanopyrazin-2-yl)piperidin-4-yl]methyl]-2-methyl-3-nitrobenzamide
CID 121109921
[4-methyl-1-[(2-nitrophenyl)methyl]piperazin-2-yl]methanamine
CID 80505308
3-methyl-1-[(2-nitrophenyl)methyl]piperidin-4-one
CID 114500416
2-[4-(2-hydroxypropyl)-3-methylpiperazin-1-yl]pyridine-3-carbonitrile
CID 56778013
2-[(3S)-4-[(2R)-2-hydroxy-2-phenylethyl]-3-methylpiperazin-1-yl]pyridine-3-carbonitrile
CID 95321302
3-[4-(6-ethyl-5-fluoropyrimidin-4-yl)-3-methylpiperazin-1-yl]pyrazine-2-carbonitrile
CID 133419744
2-(2-methylaziridin-1-yl)-3-nitropyridine
CID 10921096
5-[[(2S)-4-(2-cyanophenyl)-2-methylpiperazin-1-yl]methyl]-2,4-dimethylbenzoic acid
CID 134499812

Frequently Asked Questions

What is the IUPAC name of 3-[(3R)-3-methyl-4-[(2-nitrophenyl)methyl]piperazin-1-yl]pyrazine-2-carbonitrile?
The IUPAC name of 3-[(3R)-3-methyl-4-[(2-nitrophenyl)methyl]piperazin-1-yl]pyrazine-2-carbonitrile (CID 124591652) is 3-[(3R)-3-methyl-4-[(2-nitrophenyl)methyl]piperazin-1-yl]pyrazine-2-carbonitrile.
What is the SMILES notation for 3-[(3R)-3-methyl-4-[(2-nitrophenyl)methyl]piperazin-1-yl]pyrazine-2-carbonitrile?
The canonical SMILES for 3-[(3R)-3-methyl-4-[(2-nitrophenyl)methyl]piperazin-1-yl]pyrazine-2-carbonitrile is C[C@@H]1CN(c2nccnc2C#N)CCN1Cc1ccccc1[N+](=O)[O-].
What is the InChIKey of 3-[(3R)-3-methyl-4-[(2-nitrophenyl)methyl]piperazin-1-yl]pyrazine-2-carbonitrile?
The InChIKey is HBZDXWWNCLQANC-CYBMUJFWSA-N. The full InChI is InChI=1S/C17H18N6O2/c1-13-11-22(17-15(10-18)19-6-7-20-17)9-8-21(13)12-14-4-2-3-5-16(14)23(24)25/h2-7,13H,8-9,11-12H2,1H3/t13-/m1/s1.
What are the key properties of 3-[(3R)-3-methyl-4-[(2-nitrophenyl)methyl]piperazin-1-yl]pyrazine-2-carbonitrile?
3-[(3R)-3-methyl-4-[(2-nitrophenyl)methyl]piperazin-1-yl]pyrazine-2-carbonitrile has a molecular weight of 338.37 g/mol, XLogP of 1.97, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3R)-3-methyl-4-[(2-nitrophenyl)methyl]piperazin-1-yl]pyrazine-2-carbonitrile is sourced from PubChem (CID 124591652), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).