N-(2-methylpropyl)-2-(3-nitropyrazol-1-yl)-N-(2,2,2-trifluoroethyl)acetamide

C11H15F3N4O3 — CID 87025231

IUPACN-(2-methylpropyl)-2-(3-nitropyrazol-1-yl)-N-(2,2,2-trifluoroethyl)acetamide
SMILESCC(C)CN(CC(F)(F)F)C(=O)Cn1ccc([N+](=O)[O-])n1
InChIInChI=1S/C11H15F3N4O3/c1-8(2)5-16(7-11(12,13)14)10(19)6-17-4-3-9(15-17)18(20)21/h3-4,8H,5-7H2,1-2H3
InChIKeyNKVVOBCILOUDGA-UHFFFAOYSA-N
MW308.26 g/mol
LogP1.84
Rot. Bonds6

About N-(2-methylpropyl)-2-(3-nitropyrazol-1-yl)-N-(2,2,2-trifluoroethyl)acetamide

N-(2-methylpropyl)-2-(3-nitropyrazol-1-yl)-N-(2,2,2-trifluoroethyl)acetamide (PubChem CID 87025231) has the molecular formula C11H15F3N4O3 and a molecular weight of 308.26 g/mol. Its IUPAC name is N-(2-methylpropyl)-2-(3-nitropyrazol-1-yl)-N-(2,2,2-trifluoroethyl)acetamide.

Molecular Properties

Compound NameN-(2-methylpropyl)-2-(3-nitropyrazol-1-yl)-N-(2,2,2-trifluoroethyl)acetamide
PubChem CID87025231
Molecular FormulaC11H15F3N4O3
Molecular Weight308.26 g/mol
Exact Mass308.11
IUPAC NameN-(2-methylpropyl)-2-(3-nitropyrazol-1-yl)-N-(2,2,2-trifluoroethyl)acetamide
SMILESCC(C)CN(CC(F)(F)F)C(=O)Cn1ccc([N+](=O)[O-])n1
InChIInChI=1S/C11H15F3N4O3/c1-8(2)5-16(7-11(12,13)14)10(19)6-17-4-3-9(15-17)18(20)21/h3-4,8H,5-7H2,1-2H3
InChIKeyNKVVOBCILOUDGA-UHFFFAOYSA-N
XLogP1.84
TPSA81.27 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.26
LogP ≤ 51.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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

1-[(3-nitro-1H-pyrazol-1-yl)acetyl]piperidine
CID 1256547
1-[(3-nitro-1H-pyrazol-1-yl)acetyl]azepane
CID 1259016
1-[5-hydroxy-3-methyl-5-(trifluoromethyl)-4H-pyrazol-1-yl]-2-(3-nitropyrazol-1-yl)ethanone
CID 5143772
2-(3-nitro-1H-pyrazol-1-yl)acetamide
CID 40176586
1-Acetohydroxamic acid-3-nitropyrazole
CID 146775
[[2-(3-Nitropyrazol-1-yl)acetyl]amino] propanoate
CID 383763
1-[3,5-bis(difluoromethyl)-5-hydroxy-4H-pyrazol-1-yl]-2-(3-nitropyrazol-1-yl)ethanone
CID 3292934
N-methyl-2-(3-nitropyrazol-1-yl)-N-(2,2,2-trifluoroethyl)propanamide
CID 176349359
2-(3-Nitropyrazolyl)-1-pyrrolidinylethan-1-one
CID 1508283
1-Morpholin-4-yl-2-(3-nitropyrazolyl)ethan-1-one
CID 1508892
1-[(5S)-3,5-bis(difluoromethyl)-5-hydroxy-4H-pyrazol-1-yl]-2-(3-nitropyrazol-1-yl)ethanone
CID 1231858
1-[(5R)-3,5-bis(difluoromethyl)-5-hydroxy-4H-pyrazol-1-yl]-2-(3-nitropyrazol-1-yl)ethanone
CID 1231859

Frequently Asked Questions

What is the IUPAC name of N-(2-methylpropyl)-2-(3-nitropyrazol-1-yl)-N-(2,2,2-trifluoroethyl)acetamide?
The IUPAC name of N-(2-methylpropyl)-2-(3-nitropyrazol-1-yl)-N-(2,2,2-trifluoroethyl)acetamide (CID 87025231) is N-(2-methylpropyl)-2-(3-nitropyrazol-1-yl)-N-(2,2,2-trifluoroethyl)acetamide.
What is the SMILES notation for N-(2-methylpropyl)-2-(3-nitropyrazol-1-yl)-N-(2,2,2-trifluoroethyl)acetamide?
The canonical SMILES for N-(2-methylpropyl)-2-(3-nitropyrazol-1-yl)-N-(2,2,2-trifluoroethyl)acetamide is CC(C)CN(CC(F)(F)F)C(=O)Cn1ccc([N+](=O)[O-])n1.
What is the InChIKey of N-(2-methylpropyl)-2-(3-nitropyrazol-1-yl)-N-(2,2,2-trifluoroethyl)acetamide?
The InChIKey is NKVVOBCILOUDGA-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15F3N4O3/c1-8(2)5-16(7-11(12,13)14)10(19)6-17-4-3-9(15-17)18(20)21/h3-4,8H,5-7H2,1-2H3.
What are the key properties of N-(2-methylpropyl)-2-(3-nitropyrazol-1-yl)-N-(2,2,2-trifluoroethyl)acetamide?
N-(2-methylpropyl)-2-(3-nitropyrazol-1-yl)-N-(2,2,2-trifluoroethyl)acetamide has a molecular weight of 308.26 g/mol, XLogP of 1.84, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-methylpropyl)-2-(3-nitropyrazol-1-yl)-N-(2,2,2-trifluoroethyl)acetamide is sourced from PubChem (CID 87025231), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).