2-[4-(1-methyl-4-nitro-3-propylpyrazol-5-yl)piperazin-1-yl]acetonitrile

C13H20N6O2 — CID 66016672

IUPAC2-[4-(1-methyl-4-nitro-3-propylpyrazol-5-yl)piperazin-1-yl]acetonitrile
SMILESCCCc1nn(C)c(N2CCN(CC#N)CC2)c1[N+](=O)[O-]
InChIInChI=1S/C13H20N6O2/c1-3-4-11-12(19(20)21)13(16(2)15-11)18-9-7-17(6-5-14)8-10-18/h3-4,6-10H2,1-2H3
InChIKeyAORFTXCWUHAFAC-UHFFFAOYSA-N
MW292.34 g/mol
LogP0.93
Rot. Bonds5

About 2-[4-(1-methyl-4-nitro-3-propylpyrazol-5-yl)piperazin-1-yl]acetonitrile

2-[4-(1-methyl-4-nitro-3-propylpyrazol-5-yl)piperazin-1-yl]acetonitrile (PubChem CID 66016672) has the molecular formula C13H20N6O2 and a molecular weight of 292.34 g/mol. Its IUPAC name is 2-[4-(1-methyl-4-nitro-3-propylpyrazol-5-yl)piperazin-1-yl]acetonitrile.

Molecular Properties

Compound Name2-[4-(1-methyl-4-nitro-3-propylpyrazol-5-yl)piperazin-1-yl]acetonitrile
PubChem CID66016672
Molecular FormulaC13H20N6O2
Molecular Weight292.34 g/mol
Exact Mass292.16
IUPAC Name2-[4-(1-methyl-4-nitro-3-propylpyrazol-5-yl)piperazin-1-yl]acetonitrile
SMILESCCCc1nn(C)c(N2CCN(CC#N)CC2)c1[N+](=O)[O-]
InChIInChI=1S/C13H20N6O2/c1-3-4-11-12(19(20)21)13(16(2)15-11)18-9-7-17(6-5-14)8-10-18/h3-4,6-10H2,1-2H3
InChIKeyAORFTXCWUHAFAC-UHFFFAOYSA-N
XLogP0.93
TPSA91.23 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.34
LogP ≤ 50.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyanamide', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N,4-dimethyl-1-(1-methyl-4-nitro-3-propylpyrazol-5-yl)piperidin-4-amine
CID 115305500
1-(1-methyl-4-nitro-3-propylpyrazol-5-yl)imidazole-4-carboxylic acid
CID 66017144
1-(3-ethyl-1-methyl-4-nitropyrazol-5-yl)azepane
CID 133423341
1-(1-methyl-4-nitro-3-propylpyrazol-5-yl)piperidin-3-ol
CID 66020040
3-[[4-(3-ethyl-1-methyl-4-nitropyrazol-5-yl)piperazin-1-yl]methyl]-5-methyl-1,2-oxazole
CID 133440566
1-(1-methyl-4-nitro-3-propylpyrazol-5-yl)-1,2,4-triazole
CID 66018336
1-[(5-chlorothiophen-2-yl)methyl]-4-(3-ethyl-1-methyl-4-nitropyrazol-5-yl)piperazine
CID 133424272
[1-(1-methyl-4-nitro-3-propylpyrazol-5-yl)pyrrolidin-2-yl]methanamine
CID 115313260
1-(3-ethyl-1-methyl-4-nitropyrazol-5-yl)-4-(2-nitrophenyl)piperazine
CID 133423532
4-(1-methyl-4-nitro-3-propylpyrazol-5-yl)thiomorpholine-3-carboxylic acid
CID 82902696
3-[(1-methyl-4-nitro-3-propylpyrazol-5-yl)-propan-2-ylamino]propanenitrile
CID 66016667
3-ethyl-1-methyl-4-nitro-5-(2-propylimidazol-1-yl)pyrazole
CID 66015885

Frequently Asked Questions

What is the IUPAC name of 2-[4-(1-methyl-4-nitro-3-propylpyrazol-5-yl)piperazin-1-yl]acetonitrile?
The IUPAC name of 2-[4-(1-methyl-4-nitro-3-propylpyrazol-5-yl)piperazin-1-yl]acetonitrile (CID 66016672) is 2-[4-(1-methyl-4-nitro-3-propylpyrazol-5-yl)piperazin-1-yl]acetonitrile.
What is the SMILES notation for 2-[4-(1-methyl-4-nitro-3-propylpyrazol-5-yl)piperazin-1-yl]acetonitrile?
The canonical SMILES for 2-[4-(1-methyl-4-nitro-3-propylpyrazol-5-yl)piperazin-1-yl]acetonitrile is CCCc1nn(C)c(N2CCN(CC#N)CC2)c1[N+](=O)[O-].
What is the InChIKey of 2-[4-(1-methyl-4-nitro-3-propylpyrazol-5-yl)piperazin-1-yl]acetonitrile?
The InChIKey is AORFTXCWUHAFAC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20N6O2/c1-3-4-11-12(19(20)21)13(16(2)15-11)18-9-7-17(6-5-14)8-10-18/h3-4,6-10H2,1-2H3.
What are the key properties of 2-[4-(1-methyl-4-nitro-3-propylpyrazol-5-yl)piperazin-1-yl]acetonitrile?
2-[4-(1-methyl-4-nitro-3-propylpyrazol-5-yl)piperazin-1-yl]acetonitrile has a molecular weight of 292.34 g/mol, XLogP of 0.93, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(1-methyl-4-nitro-3-propylpyrazol-5-yl)piperazin-1-yl]acetonitrile is sourced from PubChem (CID 66016672), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).