1-(2-fluoroethyl)-3-nitropyrazole-4-carbonitrile

C6H5FN4O2 — CID 23329523

IUPAC1-(2-fluoroethyl)-3-nitropyrazole-4-carbonitrile
SMILESN#Cc1cn(CCF)nc1[N+](=O)[O-]
InChIInChI=1S/C6H5FN4O2/c7-1-2-10-4-5(3-8)6(9-10)11(12)13/h4H,1-2H2
InChIKeyOMIYGZXMINAAFD-UHFFFAOYSA-N
MW184.13 g/mol
LogP0.63
Rot. Bonds3

About 1-(2-fluoroethyl)-3-nitropyrazole-4-carbonitrile

1-(2-fluoroethyl)-3-nitropyrazole-4-carbonitrile (PubChem CID 23329523) has the molecular formula C6H5FN4O2 and a molecular weight of 184.13 g/mol. Its IUPAC name is 1-(2-fluoroethyl)-3-nitropyrazole-4-carbonitrile.

Molecular Properties

Compound Name1-(2-fluoroethyl)-3-nitropyrazole-4-carbonitrile
PubChem CID23329523
Molecular FormulaC6H5FN4O2
Molecular Weight184.13 g/mol
Exact Mass184.04
IUPAC Name1-(2-fluoroethyl)-3-nitropyrazole-4-carbonitrile
SMILESN#Cc1cn(CCF)nc1[N+](=O)[O-]
InChIInChI=1S/C6H5FN4O2/c7-1-2-10-4-5(3-8)6(9-10)11(12)13/h4H,1-2H2
InChIKeyOMIYGZXMINAAFD-UHFFFAOYSA-N
XLogP0.63
TPSA84.75 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500184.13
LogP ≤ 50.63
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-butyl-3-nitropyrazole-4-carbonitrile
CID 71392930
1-amino-3-nitropyrazole-4-carbonitrile
CID 14952778
1-[(4-methylphenyl)methyl]-3-nitropyrazole-4-carbonitrile
CID 2981508
1-cyclopentyl-3-nitropyrazole-4-carbonitrile
CID 146680487
3-(4-chloro-3-nitropyrazol-1-yl)propan-1-amine
CID 19618117
3-nitro-1-(2,2,2-trifluoroethyl)pyrazol-4-amine
CID 146680412
1-(3-cyano-3-methylbutyl)-3-nitropyrazole-4-sulfonyl chloride
CID 82914828
fluoroethane;1-(2-fluoroethyl)-4-nitropyrazole
CID 176710740
4-bromo-3-nitro-1-(4,4,4-trifluorobutyl)pyrazole
CID 115517847
1-[2-(1,3-dioxan-2-yl)ethyl]-4-methyl-3-nitropyrazole
CID 66473338
1-(4-cyano-4-methylpentyl)-3-nitropyrazole-4-sulfonyl chloride
CID 82914911
4-bromo-3-nitro-1-[2-(4-nitrophenyl)ethyl]pyrazole
CID 61193887

Frequently Asked Questions

What is the IUPAC name of 1-(2-fluoroethyl)-3-nitropyrazole-4-carbonitrile?
The IUPAC name of 1-(2-fluoroethyl)-3-nitropyrazole-4-carbonitrile (CID 23329523) is 1-(2-fluoroethyl)-3-nitropyrazole-4-carbonitrile.
What is the SMILES notation for 1-(2-fluoroethyl)-3-nitropyrazole-4-carbonitrile?
The canonical SMILES for 1-(2-fluoroethyl)-3-nitropyrazole-4-carbonitrile is N#Cc1cn(CCF)nc1[N+](=O)[O-].
What is the InChIKey of 1-(2-fluoroethyl)-3-nitropyrazole-4-carbonitrile?
The InChIKey is OMIYGZXMINAAFD-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H5FN4O2/c7-1-2-10-4-5(3-8)6(9-10)11(12)13/h4H,1-2H2.
What are the key properties of 1-(2-fluoroethyl)-3-nitropyrazole-4-carbonitrile?
1-(2-fluoroethyl)-3-nitropyrazole-4-carbonitrile has a molecular weight of 184.13 g/mol, XLogP of 0.63, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-fluoroethyl)-3-nitropyrazole-4-carbonitrile is sourced from PubChem (CID 23329523), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).