2-methyl-3-[methyl-(3-methyl-4-nitro-1-propan-2-ylpyrazol-5-yl)amino]propanenitrile

C12H19N5O2 — CID 66027898

IUPAC2-methyl-3-[methyl-(3-methyl-4-nitro-1-propan-2-ylpyrazol-5-yl)amino]propanenitrile
SMILESCc1nn(C(C)C)c(N(C)CC(C)C#N)c1[N+](=O)[O-]
InChIInChI=1S/C12H19N5O2/c1-8(2)16-12(15(5)7-9(3)6-13)11(17(18)19)10(4)14-16/h8-9H,7H2,1-5H3
InChIKeyKRKFHCGCWUYALQ-UHFFFAOYSA-N
MW265.32 g/mol
LogP2.28
Rot. Bonds5

About 2-methyl-3-[methyl-(3-methyl-4-nitro-1-propan-2-ylpyrazol-5-yl)amino]propanenitrile

2-methyl-3-[methyl-(3-methyl-4-nitro-1-propan-2-ylpyrazol-5-yl)amino]propanenitrile (PubChem CID 66027898) has the molecular formula C12H19N5O2 and a molecular weight of 265.32 g/mol. Its IUPAC name is 2-methyl-3-[methyl-(3-methyl-4-nitro-1-propan-2-ylpyrazol-5-yl)amino]propanenitrile.

Molecular Properties

Compound Name2-methyl-3-[methyl-(3-methyl-4-nitro-1-propan-2-ylpyrazol-5-yl)amino]propanenitrile
PubChem CID66027898
Molecular FormulaC12H19N5O2
Molecular Weight265.32 g/mol
Exact Mass265.15
IUPAC Name2-methyl-3-[methyl-(3-methyl-4-nitro-1-propan-2-ylpyrazol-5-yl)amino]propanenitrile
SMILESCc1nn(C(C)C)c(N(C)CC(C)C#N)c1[N+](=O)[O-]
InChIInChI=1S/C12H19N5O2/c1-8(2)16-12(15(5)7-9(3)6-13)11(17(18)19)10(4)14-16/h8-9H,7H2,1-5H3
InChIKeyKRKFHCGCWUYALQ-UHFFFAOYSA-N
XLogP2.28
TPSA87.99 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.32
LogP ≤ 52.28
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-methyl-3-[methyl-(3-methyl-4-nitro-1-propan-2-ylpyrazol-5-yl)amino]propanoic acid
CID 66028282
2-[methyl-(3-methyl-4-nitro-1-propan-2-ylpyrazol-5-yl)amino]acetic acid
CID 66029632
N,1,3-trimethyl-N-(2-methylpropyl)-4-nitropyrazol-5-amine
CID 133276802
3-[cyclobutyl-(3-methyl-4-nitro-1-propan-2-ylpyrazol-5-yl)amino]propan-1-ol
CID 102868572
3-[(3-bromo-4-methyl-5-nitro-2-pyridinyl)-methylamino]-2-methylpropanenitrile
CID 104507530
3-[ethyl-(1-methyl-4-nitro-3-propylpyrazol-5-yl)amino]-2-methylpropanenitrile
CID 66016484
N',N'-dimethyl-N-(3-methyl-4-nitro-1-propan-2-ylpyrazol-5-yl)propane-1,3-diamine
CID 66028097
N-(3-methyl-4-nitro-1-propan-2-ylpyrazol-5-yl)hydroxylamine
CID 130500598
3-[(3,5-dimethyl-4-nitro-2-pyridinyl)methyl-ethylamino]-2-methylpropanenitrile
CID 103185935
3-(3-methyl-4-nitro-1-propan-2-ylpyrazol-5-yl)butan-2-amine
CID 66025475
N-(2,2-dimethylpropyl)-3-methyl-4-nitro-1-propan-2-ylpyrazol-5-amine
CID 66029461
ethyl 3-methyl-4-nitro-1-propan-2-ylpyrazole-5-carboxylate
CID 135265179

Frequently Asked Questions

What is the IUPAC name of 2-methyl-3-[methyl-(3-methyl-4-nitro-1-propan-2-ylpyrazol-5-yl)amino]propanenitrile?
The IUPAC name of 2-methyl-3-[methyl-(3-methyl-4-nitro-1-propan-2-ylpyrazol-5-yl)amino]propanenitrile (CID 66027898) is 2-methyl-3-[methyl-(3-methyl-4-nitro-1-propan-2-ylpyrazol-5-yl)amino]propanenitrile.
What is the SMILES notation for 2-methyl-3-[methyl-(3-methyl-4-nitro-1-propan-2-ylpyrazol-5-yl)amino]propanenitrile?
The canonical SMILES for 2-methyl-3-[methyl-(3-methyl-4-nitro-1-propan-2-ylpyrazol-5-yl)amino]propanenitrile is Cc1nn(C(C)C)c(N(C)CC(C)C#N)c1[N+](=O)[O-].
What is the InChIKey of 2-methyl-3-[methyl-(3-methyl-4-nitro-1-propan-2-ylpyrazol-5-yl)amino]propanenitrile?
The InChIKey is KRKFHCGCWUYALQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19N5O2/c1-8(2)16-12(15(5)7-9(3)6-13)11(17(18)19)10(4)14-16/h8-9H,7H2,1-5H3.
What are the key properties of 2-methyl-3-[methyl-(3-methyl-4-nitro-1-propan-2-ylpyrazol-5-yl)amino]propanenitrile?
2-methyl-3-[methyl-(3-methyl-4-nitro-1-propan-2-ylpyrazol-5-yl)amino]propanenitrile has a molecular weight of 265.32 g/mol, XLogP of 2.28, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-3-[methyl-(3-methyl-4-nitro-1-propan-2-ylpyrazol-5-yl)amino]propanenitrile is sourced from PubChem (CID 66027898), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).