N-hexyl-2-(3-methyl-4-nitropyrazol-1-yl)acetamide

C12H20N4O3 — CID 19522099

IUPACN-hexyl-2-(3-methyl-4-nitropyrazol-1-yl)acetamide
SMILESCCCCCCNC(=O)Cn1cc([N+](=O)[O-])c(C)n1
InChIInChI=1S/C12H20N4O3/c1-3-4-5-6-7-13-12(17)9-15-8-11(16(18)19)10(2)14-15/h8H,3-7,9H2,1-2H3,(H,13,17)
InChIKeyOPTFNONWTMAVCM-UHFFFAOYSA-N
MW268.32 g/mol
LogP1.80
Rot. Bonds8

About N-hexyl-2-(3-methyl-4-nitropyrazol-1-yl)acetamide

N-hexyl-2-(3-methyl-4-nitropyrazol-1-yl)acetamide (PubChem CID 19522099) has the molecular formula C12H20N4O3 and a molecular weight of 268.32 g/mol. Its IUPAC name is N-hexyl-2-(3-methyl-4-nitropyrazol-1-yl)acetamide.

Molecular Properties

Compound NameN-hexyl-2-(3-methyl-4-nitropyrazol-1-yl)acetamide
PubChem CID19522099
Molecular FormulaC12H20N4O3
Molecular Weight268.32 g/mol
Exact Mass268.15
IUPAC NameN-hexyl-2-(3-methyl-4-nitropyrazol-1-yl)acetamide
SMILESCCCCCCNC(=O)Cn1cc([N+](=O)[O-])c(C)n1
InChIInChI=1S/C12H20N4O3/c1-3-4-5-6-7-13-12(17)9-15-8-11(16(18)19)10(2)14-15/h8H,3-7,9H2,1-2H3,(H,13,17)
InChIKeyOPTFNONWTMAVCM-UHFFFAOYSA-N
XLogP1.80
TPSA90.06 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.32
LogP ≤ 51.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', '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-(3-aminopropyl)-2-(3-methyl-4-nitropyrazol-1-yl)acetamide
CID 19621086
1-[2-(butylamino)-2-oxoethyl]-4-nitropyrazole-3-carboxylic acid
CID 107345751
N-hexyl-2-(4-nitropyrazol-1-yl)acetamide
CID 17088517
3-(3-methyl-4-nitropyrazol-1-yl)-N-propylpropanamide
CID 19539837
N-[(1,3-dimethylpyrazol-4-yl)methyl]-2-(3-methyl-4-nitropyrazol-1-yl)acetamide
CID 19522147
N-butyl-2-(4-nitropyrazol-1-yl)acetamide
CID 4599533
N-[(4-bromo-1-ethylpyrazol-3-yl)methyl]-2-(3-methyl-4-nitropyrazol-1-yl)acetamide
CID 19333218
1-methyl-4-[[2-(3-methyl-4-nitropyrazol-1-yl)acetyl]amino]-N-propylpyrazole-5-carboxamide
CID 19396291
1-methyl-4-nitro-N-octadecylpyrazole-3-carboxamide
CID 19263859
N-[3-(4,5-dichloro-3-methylpyrazol-1-yl)propyl]-2-(3-methoxy-4-nitropyrazol-1-yl)acetamide
CID 19516434
3-methyl-1-(2-methylprop-2-enyl)-4-nitropyrazole
CID 130657515
2-(4-bromo-3-nitropyrazol-1-yl)-N-propylacetamide
CID 47061723

Frequently Asked Questions

What is the IUPAC name of N-hexyl-2-(3-methyl-4-nitropyrazol-1-yl)acetamide?
The IUPAC name of N-hexyl-2-(3-methyl-4-nitropyrazol-1-yl)acetamide (CID 19522099) is N-hexyl-2-(3-methyl-4-nitropyrazol-1-yl)acetamide.
What is the SMILES notation for N-hexyl-2-(3-methyl-4-nitropyrazol-1-yl)acetamide?
The canonical SMILES for N-hexyl-2-(3-methyl-4-nitropyrazol-1-yl)acetamide is CCCCCCNC(=O)Cn1cc([N+](=O)[O-])c(C)n1.
What is the InChIKey of N-hexyl-2-(3-methyl-4-nitropyrazol-1-yl)acetamide?
The InChIKey is OPTFNONWTMAVCM-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20N4O3/c1-3-4-5-6-7-13-12(17)9-15-8-11(16(18)19)10(2)14-15/h8H,3-7,9H2,1-2H3,(H,13,17).
What are the key properties of N-hexyl-2-(3-methyl-4-nitropyrazol-1-yl)acetamide?
N-hexyl-2-(3-methyl-4-nitropyrazol-1-yl)acetamide has a molecular weight of 268.32 g/mol, XLogP of 1.80, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-hexyl-2-(3-methyl-4-nitropyrazol-1-yl)acetamide is sourced from PubChem (CID 19522099), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).