N-(cyanomethyl)-2-(3,5-dimethyl-4-nitropyrazol-1-yl)acetamide

C9H11N5O3 — CID 3131910

IUPACN-(cyanomethyl)-2-(3,5-dimethyl-4-nitropyrazol-1-yl)acetamide
SMILESCc1nn(CC(=O)NCC#N)c(C)c1[N+](=O)[O-]
InChIInChI=1S/C9H11N5O3/c1-6-9(14(16)17)7(2)13(12-6)5-8(15)11-4-3-10/h4-5H2,1-2H3,(H,11,15)
InChIKeyGVNTUALBRAPQBD-UHFFFAOYSA-N
MW237.22 g/mol
LogP0.05
Rot. Bonds4

About N-(cyanomethyl)-2-(3,5-dimethyl-4-nitropyrazol-1-yl)acetamide

N-(cyanomethyl)-2-(3,5-dimethyl-4-nitropyrazol-1-yl)acetamide (PubChem CID 3131910) has the molecular formula C9H11N5O3 and a molecular weight of 237.22 g/mol. Its IUPAC name is N-(cyanomethyl)-2-(3,5-dimethyl-4-nitropyrazol-1-yl)acetamide.

Molecular Properties

Compound NameN-(cyanomethyl)-2-(3,5-dimethyl-4-nitropyrazol-1-yl)acetamide
PubChem CID3131910
Molecular FormulaC9H11N5O3
Molecular Weight237.22 g/mol
Exact Mass237.09
IUPAC NameN-(cyanomethyl)-2-(3,5-dimethyl-4-nitropyrazol-1-yl)acetamide
SMILESCc1nn(CC(=O)NCC#N)c(C)c1[N+](=O)[O-]
InChIInChI=1S/C9H11N5O3/c1-6-9(14(16)17)7(2)13(12-6)5-8(15)11-4-3-10/h4-5H2,1-2H3,(H,11,15)
InChIKeyGVNTUALBRAPQBD-UHFFFAOYSA-N
XLogP0.05
TPSA113.85 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500237.22
LogP ≤ 50.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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-(1-cyanocyclohexyl)-2-(3,5-dimethyl-4-nitropyrazol-1-yl)acetamide
CID 2569974
2-(3,5-dimethyl-4-nitropyrazol-1-yl)-N-(4-methylcyclohexyl)acetamide
CID 7277783
N-cyclopentyl-2-(3,5-dimethyl-4-nitropyrazol-1-yl)acetamide
CID 9291211
2-(3,5-Dimethyl-4-nitro-pyrazol-1-yl)-N-(3-morpholin-4-yl-propyl)-acetamide
CID 3145049
N-[2-(cyclohexen-1-yl)ethyl]-2-(3,5-dimethyl-4-nitropyrazol-1-yl)acetamide
CID 9363225
2-(3,5-dimethyl-4-nitro-1H-pyrazol-1-yl)-N-isopropylacetamide
CID 1258999
2-(3,5-dimethyl-4-nitropyrazol-1-yl)-N-(2-methoxyethyl)acetamide
CID 1720543
Methyl 2-[[2-(3,5-dimethyl-4-nitropyrazol-1-yl)acetyl]amino]acetate
CID 2077906
2-(3,5-dimethyl-4-nitropyrazol-1-yl)-N-[3-(2-oxopyrrolidin-1-yl)propyl]acetamide
CID 5040743
N-(1-cyanocyclohexyl)-2-(3,5-dimethyl-4-nitropyrazol-1-yl)-N-methylacetamide
CID 7886435
N-butyl-2-(5-methyl-3,4-dinitro-1H-pyrazol-1-yl)acetamide
CID 3104807
2-(3,5-Dimethyl-4-nitro-pyrazol-1-yl)-N-(2-morpholin-4-yl-ethyl)-acetamide
CID 749080

Frequently Asked Questions

What is the IUPAC name of N-(cyanomethyl)-2-(3,5-dimethyl-4-nitropyrazol-1-yl)acetamide?
The IUPAC name of N-(cyanomethyl)-2-(3,5-dimethyl-4-nitropyrazol-1-yl)acetamide (CID 3131910) is N-(cyanomethyl)-2-(3,5-dimethyl-4-nitropyrazol-1-yl)acetamide.
What is the SMILES notation for N-(cyanomethyl)-2-(3,5-dimethyl-4-nitropyrazol-1-yl)acetamide?
The canonical SMILES for N-(cyanomethyl)-2-(3,5-dimethyl-4-nitropyrazol-1-yl)acetamide is Cc1nn(CC(=O)NCC#N)c(C)c1[N+](=O)[O-].
What is the InChIKey of N-(cyanomethyl)-2-(3,5-dimethyl-4-nitropyrazol-1-yl)acetamide?
The InChIKey is GVNTUALBRAPQBD-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H11N5O3/c1-6-9(14(16)17)7(2)13(12-6)5-8(15)11-4-3-10/h4-5H2,1-2H3,(H,11,15).
What are the key properties of N-(cyanomethyl)-2-(3,5-dimethyl-4-nitropyrazol-1-yl)acetamide?
N-(cyanomethyl)-2-(3,5-dimethyl-4-nitropyrazol-1-yl)acetamide has a molecular weight of 237.22 g/mol, XLogP of 0.05, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(cyanomethyl)-2-(3,5-dimethyl-4-nitropyrazol-1-yl)acetamide is sourced from PubChem (CID 3131910), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).