2-[[1-(2-fluorophenyl)-5-methylpyrazol-4-yl]amino]-3-nitropyridine-4-carbonitrile

C16H11FN6O2 — CID 133387386

IUPAC2-[[1-(2-fluorophenyl)-5-methylpyrazol-4-yl]amino]-3-nitropyridine-4-carbonitrile
SMILESCc1c(Nc2nccc(C#N)c2[N+](=O)[O-])cnn1-c1ccccc1F
InChIInChI=1S/C16H11FN6O2/c1-10-13(9-20-22(10)14-5-3-2-4-12(14)17)21-16-15(23(24)25)11(8-18)6-7-19-16/h2-7,9H,1H3,(H,19,21)
InChIKeyQCQSHTPAIYOCMV-UHFFFAOYSA-N
MW338.30 g/mol
LogP3.24
Rot. Bonds4

About 2-[[1-(2-fluorophenyl)-5-methylpyrazol-4-yl]amino]-3-nitropyridine-4-carbonitrile

2-[[1-(2-fluorophenyl)-5-methylpyrazol-4-yl]amino]-3-nitropyridine-4-carbonitrile (PubChem CID 133387386) has the molecular formula C16H11FN6O2 and a molecular weight of 338.30 g/mol. Its IUPAC name is 2-[[1-(2-fluorophenyl)-5-methylpyrazol-4-yl]amino]-3-nitropyridine-4-carbonitrile.

Molecular Properties

Compound Name2-[[1-(2-fluorophenyl)-5-methylpyrazol-4-yl]amino]-3-nitropyridine-4-carbonitrile
PubChem CID133387386
Molecular FormulaC16H11FN6O2
Molecular Weight338.30 g/mol
Exact Mass338.09
IUPAC Name2-[[1-(2-fluorophenyl)-5-methylpyrazol-4-yl]amino]-3-nitropyridine-4-carbonitrile
SMILESCc1c(Nc2nccc(C#N)c2[N+](=O)[O-])cnn1-c1ccccc1F
InChIInChI=1S/C16H11FN6O2/c1-10-13(9-20-22(10)14-5-3-2-4-12(14)17)21-16-15(23(24)25)11(8-18)6-7-19-16/h2-7,9H,1H3,(H,19,21)
InChIKeyQCQSHTPAIYOCMV-UHFFFAOYSA-N
XLogP3.24
TPSA109.67 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.30
LogP ≤ 53.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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-[1-(2-fluorophenyl)-5-methylpyrazol-4-yl]-5-nitropyridin-2-amine
CID 133387431
2-[[1-(2-fluorophenyl)piperidin-3-yl]amino]-3-nitropyridine-4-carbonitrile
CID 133411802
2-[(2,5-dimethylpyrrol-1-yl)amino]-3-nitropyridine-4-carbonitrile
CID 82814093
2-(cyclobutylamino)-3-nitropyridine-4-carbonitrile
CID 80712109
3-nitro-2-(pyrrol-1-ylamino)pyridine-4-carbonitrile
CID 82813995
5-amino-1-(2-fluorophenyl)pyrazole-4-carbonitrile
CID 15698846
2-[2-(2-methylphenyl)ethylamino]-3-nitropyridine-4-carbonitrile
CID 80711333
3-nitro-2-(pyrrolidin-3-ylamino)pyridine-4-carbonitrile
CID 82813443
2-(2,3-dihydro-1-benzofuran-3-ylamino)-3-nitropyridine-4-carbonitrile
CID 82794901
3-nitro-2-(thiolan-3-ylamino)pyridine-4-carbonitrile
CID 103764758
1-(2-fluorophenyl)-5-(trifluoromethyl)pyrazole-4-carbonitrile
CID 82527578
1-(2-fluorophenyl)-4,5-dimethylpyrazole
CID 21033985

Frequently Asked Questions

What is the IUPAC name of 2-[[1-(2-fluorophenyl)-5-methylpyrazol-4-yl]amino]-3-nitropyridine-4-carbonitrile?
The IUPAC name of 2-[[1-(2-fluorophenyl)-5-methylpyrazol-4-yl]amino]-3-nitropyridine-4-carbonitrile (CID 133387386) is 2-[[1-(2-fluorophenyl)-5-methylpyrazol-4-yl]amino]-3-nitropyridine-4-carbonitrile.
What is the SMILES notation for 2-[[1-(2-fluorophenyl)-5-methylpyrazol-4-yl]amino]-3-nitropyridine-4-carbonitrile?
The canonical SMILES for 2-[[1-(2-fluorophenyl)-5-methylpyrazol-4-yl]amino]-3-nitropyridine-4-carbonitrile is Cc1c(Nc2nccc(C#N)c2[N+](=O)[O-])cnn1-c1ccccc1F.
What is the InChIKey of 2-[[1-(2-fluorophenyl)-5-methylpyrazol-4-yl]amino]-3-nitropyridine-4-carbonitrile?
The InChIKey is QCQSHTPAIYOCMV-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H11FN6O2/c1-10-13(9-20-22(10)14-5-3-2-4-12(14)17)21-16-15(23(24)25)11(8-18)6-7-19-16/h2-7,9H,1H3,(H,19,21).
What are the key properties of 2-[[1-(2-fluorophenyl)-5-methylpyrazol-4-yl]amino]-3-nitropyridine-4-carbonitrile?
2-[[1-(2-fluorophenyl)-5-methylpyrazol-4-yl]amino]-3-nitropyridine-4-carbonitrile has a molecular weight of 338.30 g/mol, XLogP of 3.24, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[1-(2-fluorophenyl)-5-methylpyrazol-4-yl]amino]-3-nitropyridine-4-carbonitrile is sourced from PubChem (CID 133387386), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).