3-[ethyl-(1-methyl-4-nitro-3-propylpyrazol-5-yl)amino]-2-methylpropanenitrile

C13H21N5O2 — CID 66016484

IUPAC3-[ethyl-(1-methyl-4-nitro-3-propylpyrazol-5-yl)amino]-2-methylpropanenitrile
SMILESCCCc1nn(C)c(N(CC)CC(C)C#N)c1[N+](=O)[O-]
InChIInChI=1S/C13H21N5O2/c1-5-7-11-12(18(19)20)13(16(4)15-11)17(6-2)9-10(3)8-14/h10H,5-7,9H2,1-4H3
InChIKeyTZSIGMNMAPMPJU-UHFFFAOYSA-N
MW279.34 g/mol
LogP2.27
Rot. Bonds7

About 3-[ethyl-(1-methyl-4-nitro-3-propylpyrazol-5-yl)amino]-2-methylpropanenitrile

3-[ethyl-(1-methyl-4-nitro-3-propylpyrazol-5-yl)amino]-2-methylpropanenitrile (PubChem CID 66016484) has the molecular formula C13H21N5O2 and a molecular weight of 279.34 g/mol. Its IUPAC name is 3-[ethyl-(1-methyl-4-nitro-3-propylpyrazol-5-yl)amino]-2-methylpropanenitrile.

Molecular Properties

Compound Name3-[ethyl-(1-methyl-4-nitro-3-propylpyrazol-5-yl)amino]-2-methylpropanenitrile
PubChem CID66016484
Molecular FormulaC13H21N5O2
Molecular Weight279.34 g/mol
Exact Mass279.17
IUPAC Name3-[ethyl-(1-methyl-4-nitro-3-propylpyrazol-5-yl)amino]-2-methylpropanenitrile
SMILESCCCc1nn(C)c(N(CC)CC(C)C#N)c1[N+](=O)[O-]
InChIInChI=1S/C13H21N5O2/c1-5-7-11-12(18(19)20)13(16(4)15-11)17(6-2)9-10(3)8-14/h10H,5-7,9H2,1-4H3
InChIKeyTZSIGMNMAPMPJU-UHFFFAOYSA-N
XLogP2.27
TPSA87.99 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.34
LogP ≤ 52.27
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-[(1-methyl-4-nitro-3-propylpyrazol-5-yl)-propan-2-ylamino]propanenitrile
CID 66016667
2-[carboxymethyl-(1-methyl-4-nitro-3-propylpyrazol-5-yl)amino]acetic acid
CID 66014095
2-[(1-methyl-4-nitro-3-propylpyrazol-5-yl)-propan-2-ylamino]acetic acid
CID 66016278
5-[2-cyanopropyl(ethyl)amino]-1,3-dimethylpyrazole-4-carbonitrile
CID 63758874
1-N,1-N-diethyl-2-N-(1-methyl-4-nitro-3-propylpyrazol-5-yl)propane-1,2-diamine
CID 66019038
2-[ethyl-(3-ethyl-1-methyl-4-nitropyrazol-5-yl)amino]ethanol
CID 66013849
3-(2,6-dichloro-N-ethyl-4-nitroanilino)-2-methylpropanenitrile
CID 106891217
2-[cyclopropyl-(1-methyl-4-nitro-3-propylpyrazol-5-yl)amino]ethanol
CID 66017329
3-[ethyl-(4-methyl-5-nitro-2-pyridinyl)amino]-2-methylpropanenitrile
CID 79172605
2-methyl-3-[methyl-(3-methyl-4-nitro-1-propan-2-ylpyrazol-5-yl)amino]propanenitrile
CID 66027898
5-(3-bromopentan-2-yl)-1-methyl-4-nitro-3-propylpyrazole
CID 66018722
N-methyl-3-(1-methyl-4-nitro-3-propylpyrazol-5-yl)butan-2-amine
CID 66017358

Frequently Asked Questions

What is the IUPAC name of 3-[ethyl-(1-methyl-4-nitro-3-propylpyrazol-5-yl)amino]-2-methylpropanenitrile?
The IUPAC name of 3-[ethyl-(1-methyl-4-nitro-3-propylpyrazol-5-yl)amino]-2-methylpropanenitrile (CID 66016484) is 3-[ethyl-(1-methyl-4-nitro-3-propylpyrazol-5-yl)amino]-2-methylpropanenitrile.
What is the SMILES notation for 3-[ethyl-(1-methyl-4-nitro-3-propylpyrazol-5-yl)amino]-2-methylpropanenitrile?
The canonical SMILES for 3-[ethyl-(1-methyl-4-nitro-3-propylpyrazol-5-yl)amino]-2-methylpropanenitrile is CCCc1nn(C)c(N(CC)CC(C)C#N)c1[N+](=O)[O-].
What is the InChIKey of 3-[ethyl-(1-methyl-4-nitro-3-propylpyrazol-5-yl)amino]-2-methylpropanenitrile?
The InChIKey is TZSIGMNMAPMPJU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21N5O2/c1-5-7-11-12(18(19)20)13(16(4)15-11)17(6-2)9-10(3)8-14/h10H,5-7,9H2,1-4H3.
What are the key properties of 3-[ethyl-(1-methyl-4-nitro-3-propylpyrazol-5-yl)amino]-2-methylpropanenitrile?
3-[ethyl-(1-methyl-4-nitro-3-propylpyrazol-5-yl)amino]-2-methylpropanenitrile has a molecular weight of 279.34 g/mol, XLogP of 2.27, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[ethyl-(1-methyl-4-nitro-3-propylpyrazol-5-yl)amino]-2-methylpropanenitrile is sourced from PubChem (CID 66016484), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).