N-[(2R)-2-cyano-3-methylbutan-2-yl]-2-(3,5-dimethyl-4-nitropyrazol-1-yl)acetamide

C13H19N5O3 — CID 41260493

IUPACN-[(2R)-2-cyano-3-methylbutan-2-yl]-2-(3,5-dimethyl-4-nitropyrazol-1-yl)acetamide
SMILESCc1nn(CC(=O)N[C@@](C)(C#N)C(C)C)c(C)c1[N+](=O)[O-]
InChIInChI=1S/C13H19N5O3/c1-8(2)13(5,7-14)15-11(19)6-17-10(4)12(18(20)21)9(3)16-17/h8H,6H2,1-5H3,(H,15,19)/t13-/m0/s1
InChIKeyQUGYLMPUVBWQGL-ZDUSSCGKSA-N
MW293.33 g/mol
LogP1.46
Rot. Bonds5

About N-[(2R)-2-cyano-3-methylbutan-2-yl]-2-(3,5-dimethyl-4-nitropyrazol-1-yl)acetamide

N-[(2R)-2-cyano-3-methylbutan-2-yl]-2-(3,5-dimethyl-4-nitropyrazol-1-yl)acetamide (PubChem CID 41260493) has the molecular formula C13H19N5O3 and a molecular weight of 293.33 g/mol. Its IUPAC name is N-[(2R)-2-cyano-3-methylbutan-2-yl]-2-(3,5-dimethyl-4-nitropyrazol-1-yl)acetamide.

Molecular Properties

Compound NameN-[(2R)-2-cyano-3-methylbutan-2-yl]-2-(3,5-dimethyl-4-nitropyrazol-1-yl)acetamide
PubChem CID41260493
Molecular FormulaC13H19N5O3
Molecular Weight293.33 g/mol
Exact Mass293.15
IUPAC NameN-[(2R)-2-cyano-3-methylbutan-2-yl]-2-(3,5-dimethyl-4-nitropyrazol-1-yl)acetamide
SMILESCc1nn(CC(=O)N[C@@](C)(C#N)C(C)C)c(C)c1[N+](=O)[O-]
InChIInChI=1S/C13H19N5O3/c1-8(2)13(5,7-14)15-11(19)6-17-10(4)12(18(20)21)9(3)16-17/h8H,6H2,1-5H3,(H,15,19)/t13-/m0/s1
InChIKeyQUGYLMPUVBWQGL-ZDUSSCGKSA-N
XLogP1.46
TPSA113.85 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.33
LogP ≤ 51.46
H-Bond Donors ≤ 51
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

N-(tert-butylcarbamoyl)-2-(3,5-dimethyl-4-nitropyrazol-1-yl)acetamide
CID 7277722
N-[(2S)-2-cyano-3-methylbutan-2-yl]-2-(3,5-dimethyl-4-morpholin-4-ylsulfonylpyrazol-1-yl)acetamide
CID 8561950
3-(3,5-dimethyl-4-nitropyrazol-1-yl)-N-(2-hydroxy-2,3-dimethylbutyl)propanamide
CID 111484049
N-(3-cyanophenyl)-2-(3,5-dimethyl-4-nitropyrazol-1-yl)acetamide
CID 2094847
2-(3,5-dimethyl-4-nitropyrazol-1-yl)-N-(2-hydroxy-4-methylpentyl)acetamide
CID 103770858
(2S)-2-[[2-(3,5-dimethyl-4-nitropyrazol-1-yl)acetyl]amino]-3-hydroxypropanoic acid
CID 61152462
2-[[2-(3,5-dimethyl-4-nitropyrazol-1-yl)acetyl]amino]butanoic acid
CID 43469345
2-(3,5-dimethyl-4-nitropyrazol-1-yl)-N-[(1R)-1-(4-methylphenyl)ethyl]acetamide
CID 841675
2-(3,5-dimethyl-4-nitropyrazol-1-yl)acetyl chloride
CID 83813704
2-(3,5-dimethyl-4-nitropyrazol-1-yl)-N-(3-hydroxypropyl)acetamide
CID 43390149
2-(3,5-dimethyl-4-nitropyrazol-1-yl)-N-(3-propan-2-yloxypropyl)acetamide
CID 19515868
2-(3,5-dimethyl-4-nitropyrazol-1-yl)-N-(1,1-diphenylpropan-2-yl)acetamide
CID 134054935

Frequently Asked Questions

What is the IUPAC name of N-[(2R)-2-cyano-3-methylbutan-2-yl]-2-(3,5-dimethyl-4-nitropyrazol-1-yl)acetamide?
The IUPAC name of N-[(2R)-2-cyano-3-methylbutan-2-yl]-2-(3,5-dimethyl-4-nitropyrazol-1-yl)acetamide (CID 41260493) is N-[(2R)-2-cyano-3-methylbutan-2-yl]-2-(3,5-dimethyl-4-nitropyrazol-1-yl)acetamide.
What is the SMILES notation for N-[(2R)-2-cyano-3-methylbutan-2-yl]-2-(3,5-dimethyl-4-nitropyrazol-1-yl)acetamide?
The canonical SMILES for N-[(2R)-2-cyano-3-methylbutan-2-yl]-2-(3,5-dimethyl-4-nitropyrazol-1-yl)acetamide is Cc1nn(CC(=O)N[C@@](C)(C#N)C(C)C)c(C)c1[N+](=O)[O-].
What is the InChIKey of N-[(2R)-2-cyano-3-methylbutan-2-yl]-2-(3,5-dimethyl-4-nitropyrazol-1-yl)acetamide?
The InChIKey is QUGYLMPUVBWQGL-ZDUSSCGKSA-N. The full InChI is InChI=1S/C13H19N5O3/c1-8(2)13(5,7-14)15-11(19)6-17-10(4)12(18(20)21)9(3)16-17/h8H,6H2,1-5H3,(H,15,19)/t13-/m0/s1.
What are the key properties of N-[(2R)-2-cyano-3-methylbutan-2-yl]-2-(3,5-dimethyl-4-nitropyrazol-1-yl)acetamide?
N-[(2R)-2-cyano-3-methylbutan-2-yl]-2-(3,5-dimethyl-4-nitropyrazol-1-yl)acetamide has a molecular weight of 293.33 g/mol, XLogP of 1.46, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2R)-2-cyano-3-methylbutan-2-yl]-2-(3,5-dimethyl-4-nitropyrazol-1-yl)acetamide is sourced from PubChem (CID 41260493), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).