3-[ethyl-(3-methyl-4-nitro-1-propylpyrazol-5-yl)amino]propanenitrile

C12H19N5O2 — CID 66012520

IUPAC3-[ethyl-(3-methyl-4-nitro-1-propylpyrazol-5-yl)amino]propanenitrile
SMILESCCCn1nc(C)c([N+](=O)[O-])c1N(CC)CCC#N
InChIInChI=1S/C12H19N5O2/c1-4-8-16-12(15(5-2)9-6-7-13)11(17(18)19)10(3)14-16/h4-6,8-9H2,1-3H3
InChIKeyNHGXPVXKUUXNGF-UHFFFAOYSA-N
MW265.32 g/mol
LogP2.25
Rot. Bonds7

About 3-[ethyl-(3-methyl-4-nitro-1-propylpyrazol-5-yl)amino]propanenitrile

3-[ethyl-(3-methyl-4-nitro-1-propylpyrazol-5-yl)amino]propanenitrile (PubChem CID 66012520) has the molecular formula C12H19N5O2 and a molecular weight of 265.32 g/mol. Its IUPAC name is 3-[ethyl-(3-methyl-4-nitro-1-propylpyrazol-5-yl)amino]propanenitrile.

Molecular Properties

Compound Name3-[ethyl-(3-methyl-4-nitro-1-propylpyrazol-5-yl)amino]propanenitrile
PubChem CID66012520
Molecular FormulaC12H19N5O2
Molecular Weight265.32 g/mol
Exact Mass265.15
IUPAC Name3-[ethyl-(3-methyl-4-nitro-1-propylpyrazol-5-yl)amino]propanenitrile
SMILESCCCn1nc(C)c([N+](=O)[O-])c1N(CC)CCC#N
InChIInChI=1S/C12H19N5O2/c1-4-8-16-12(15(5-2)9-6-7-13)11(17(18)19)10(3)14-16/h4-6,8-9H2,1-3H3
InChIKeyNHGXPVXKUUXNGF-UHFFFAOYSA-N
XLogP2.25
TPSA87.99 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.32
LogP ≤ 52.25
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

2-[(3-methyl-4-nitro-1-propylpyrazol-5-yl)-propylamino]ethanol
CID 66028416
2-[butyl-(3-methyl-4-nitro-1-propylpyrazol-5-yl)amino]ethanol
CID 66028607
3-[(3-methyl-4-nitro-1-propylpyrazol-5-yl)-propan-2-ylamino]propan-1-ol
CID 66028026
3-[ethyl-(3-methyl-4-nitro-1-propylpyrazol-5-yl)amino]butanoic acid
CID 66012315
N',2,2-trimethyl-N'-(3-methyl-4-nitro-1-propylpyrazol-5-yl)propane-1,3-diamine
CID 79659885
3-[ethyl-(2-hydrazinyl-6-methyl-5-nitropyrimidin-4-yl)amino]propanenitrile
CID 114044975
1-ethyl-N,N,3-trimethyl-4-nitropyrazol-5-amine
CID 130557665
O-(3-methyl-4-nitro-1-propylpyrazol-5-yl)hydroxylamine
CID 79427038
1-(3-methyl-4-nitro-1-propylpyrazol-5-yl)-1,2,4-triazole-3-carbonitrile
CID 66028433
3-[ethyl-(6-methyl-5-nitro-2-pyridinyl)amino]propanenitrile
CID 80711760
3-[(1-methyl-4-nitro-3-propylpyrazol-5-yl)-propan-2-ylamino]propanenitrile
CID 66016667
ethyl 3-methyl-4-nitro-1-propylpyrazole-5-carboxylate
CID 71650999

Frequently Asked Questions

What is the IUPAC name of 3-[ethyl-(3-methyl-4-nitro-1-propylpyrazol-5-yl)amino]propanenitrile?
The IUPAC name of 3-[ethyl-(3-methyl-4-nitro-1-propylpyrazol-5-yl)amino]propanenitrile (CID 66012520) is 3-[ethyl-(3-methyl-4-nitro-1-propylpyrazol-5-yl)amino]propanenitrile.
What is the SMILES notation for 3-[ethyl-(3-methyl-4-nitro-1-propylpyrazol-5-yl)amino]propanenitrile?
The canonical SMILES for 3-[ethyl-(3-methyl-4-nitro-1-propylpyrazol-5-yl)amino]propanenitrile is CCCn1nc(C)c([N+](=O)[O-])c1N(CC)CCC#N.
What is the InChIKey of 3-[ethyl-(3-methyl-4-nitro-1-propylpyrazol-5-yl)amino]propanenitrile?
The InChIKey is NHGXPVXKUUXNGF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19N5O2/c1-4-8-16-12(15(5-2)9-6-7-13)11(17(18)19)10(3)14-16/h4-6,8-9H2,1-3H3.
What are the key properties of 3-[ethyl-(3-methyl-4-nitro-1-propylpyrazol-5-yl)amino]propanenitrile?
3-[ethyl-(3-methyl-4-nitro-1-propylpyrazol-5-yl)amino]propanenitrile has a molecular weight of 265.32 g/mol, XLogP of 2.25, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[ethyl-(3-methyl-4-nitro-1-propylpyrazol-5-yl)amino]propanenitrile is sourced from PubChem (CID 66012520), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).