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

C12H19N5O4 — CID 7277722

IUPACN-(tert-butylcarbamoyl)-2-(3,5-dimethyl-4-nitropyrazol-1-yl)acetamide
SMILESCc1nn(CC(=O)NC(=O)NC(C)(C)C)c(C)c1[N+](=O)[O-]
InChIInChI=1S/C12H19N5O4/c1-7-10(17(20)21)8(2)16(15-7)6-9(18)13-11(19)14-12(3,4)5/h6H2,1-5H3,(H2,13,14,18,19)
InChIKeyPQEQSNXEFQJHFF-UHFFFAOYSA-N
MW297.31 g/mol
LogP1.03
Rot. Bonds3

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

N-(tert-butylcarbamoyl)-2-(3,5-dimethyl-4-nitropyrazol-1-yl)acetamide (PubChem CID 7277722) has the molecular formula C12H19N5O4 and a molecular weight of 297.31 g/mol. Its IUPAC name is N-(tert-butylcarbamoyl)-2-(3,5-dimethyl-4-nitropyrazol-1-yl)acetamide.

Molecular Properties

Compound NameN-(tert-butylcarbamoyl)-2-(3,5-dimethyl-4-nitropyrazol-1-yl)acetamide
PubChem CID7277722
Molecular FormulaC12H19N5O4
Molecular Weight297.31 g/mol
Exact Mass297.14
IUPAC NameN-(tert-butylcarbamoyl)-2-(3,5-dimethyl-4-nitropyrazol-1-yl)acetamide
SMILESCc1nn(CC(=O)NC(=O)NC(C)(C)C)c(C)c1[N+](=O)[O-]
InChIInChI=1S/C12H19N5O4/c1-7-10(17(20)21)8(2)16(15-7)6-9(18)13-11(19)14-12(3,4)5/h6H2,1-5H3,(H2,13,14,18,19)
InChIKeyPQEQSNXEFQJHFF-UHFFFAOYSA-N
XLogP1.03
TPSA119.16 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.31
LogP ≤ 51.03
H-Bond Donors ≤ 52
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-[(2R)-2-cyano-3-methylbutan-2-yl]-2-(3,5-dimethyl-4-nitropyrazol-1-yl)acetamide
CID 41260493
2-(3,5-dimethyl-4-nitropyrazol-1-yl)-N-[[(1R,2S)-2-methylcyclohexyl]carbamoyl]acetamide
CID 9110458
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
(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)-N-(2-methyl-2-morpholin-4-ylpropyl)acetamide
CID 34521131
2-(3,5-dimethyl-4-nitropyrazol-1-yl)-N-[4-(trifluoromethyl)phenyl]acetamide
CID 7777773
2-(3,5-dimethyl-4-nitropyrazol-1-yl)-N-(2-hydroxy-2-methylpropyl)-N-methylacetamide
CID 79382443
2-(3,5-dimethyl-4-nitropyrazol-1-yl)-N-(4-methyl-1H-pyrazol-5-yl)acetamide
CID 115629995
2-(3,5-dimethyl-4-nitropyrazol-1-yl)-N-(2-hydroxy-4-methylpentyl)acetamide
CID 103770858

Frequently Asked Questions

What is the IUPAC name of N-(tert-butylcarbamoyl)-2-(3,5-dimethyl-4-nitropyrazol-1-yl)acetamide?
The IUPAC name of N-(tert-butylcarbamoyl)-2-(3,5-dimethyl-4-nitropyrazol-1-yl)acetamide (CID 7277722) is N-(tert-butylcarbamoyl)-2-(3,5-dimethyl-4-nitropyrazol-1-yl)acetamide.
What is the SMILES notation for N-(tert-butylcarbamoyl)-2-(3,5-dimethyl-4-nitropyrazol-1-yl)acetamide?
The canonical SMILES for N-(tert-butylcarbamoyl)-2-(3,5-dimethyl-4-nitropyrazol-1-yl)acetamide is Cc1nn(CC(=O)NC(=O)NC(C)(C)C)c(C)c1[N+](=O)[O-].
What is the InChIKey of N-(tert-butylcarbamoyl)-2-(3,5-dimethyl-4-nitropyrazol-1-yl)acetamide?
The InChIKey is PQEQSNXEFQJHFF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19N5O4/c1-7-10(17(20)21)8(2)16(15-7)6-9(18)13-11(19)14-12(3,4)5/h6H2,1-5H3,(H2,13,14,18,19).
What are the key properties of N-(tert-butylcarbamoyl)-2-(3,5-dimethyl-4-nitropyrazol-1-yl)acetamide?
N-(tert-butylcarbamoyl)-2-(3,5-dimethyl-4-nitropyrazol-1-yl)acetamide has a molecular weight of 297.31 g/mol, XLogP of 1.03, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(tert-butylcarbamoyl)-2-(3,5-dimethyl-4-nitropyrazol-1-yl)acetamide is sourced from PubChem (CID 7277722), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).