6-[3-(4-fluorophenyl)-1-propan-2-ylpyrazol-4-yl]-N-(2-methylpropyl)-3-nitropyridin-2-amine

C21H24FN5O2 — CID 68869989

IUPAC6-[3-(4-fluorophenyl)-1-propan-2-ylpyrazol-4-yl]-N-(2-methylpropyl)-3-nitropyridin-2-amine
SMILESCC(C)CNc1nc(-c2cn(C(C)C)nc2-c2ccc(F)cc2)ccc1[N+](=O)[O-]
InChIInChI=1S/C21H24FN5O2/c1-13(2)11-23-21-19(27(28)29)10-9-18(24-21)17-12-26(14(3)4)25-20(17)15-5-7-16(22)8-6-15/h5-10,12-14H,11H2,1-4H3,(H,23,24)
InChIKeyLOCNTRXYLHBASX-UHFFFAOYSA-N
MW397.45 g/mol
LogP5.31
Rot. Bonds7

About 6-[3-(4-fluorophenyl)-1-propan-2-ylpyrazol-4-yl]-N-(2-methylpropyl)-3-nitropyridin-2-amine

6-[3-(4-fluorophenyl)-1-propan-2-ylpyrazol-4-yl]-N-(2-methylpropyl)-3-nitropyridin-2-amine (PubChem CID 68869989) has the molecular formula C21H24FN5O2 and a molecular weight of 397.45 g/mol. Its IUPAC name is 6-[3-(4-fluorophenyl)-1-propan-2-ylpyrazol-4-yl]-N-(2-methylpropyl)-3-nitropyridin-2-amine.

Molecular Properties

Compound Name6-[3-(4-fluorophenyl)-1-propan-2-ylpyrazol-4-yl]-N-(2-methylpropyl)-3-nitropyridin-2-amine
PubChem CID68869989
Molecular FormulaC21H24FN5O2
Molecular Weight397.45 g/mol
Exact Mass397.19
IUPAC Name6-[3-(4-fluorophenyl)-1-propan-2-ylpyrazol-4-yl]-N-(2-methylpropyl)-3-nitropyridin-2-amine
SMILESCC(C)CNc1nc(-c2cn(C(C)C)nc2-c2ccc(F)cc2)ccc1[N+](=O)[O-]
InChIInChI=1S/C21H24FN5O2/c1-13(2)11-23-21-19(27(28)29)10-9-18(24-21)17-12-26(14(3)4)25-20(17)15-5-7-16(22)8-6-15/h5-10,12-14H,11H2,1-4H3,(H,23,24)
InChIKeyLOCNTRXYLHBASX-UHFFFAOYSA-N
XLogP5.31
TPSA85.88 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500397.45
LogP ≤ 55.31
H-Bond Donors ≤ 51
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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Frequently Asked Questions

What is the IUPAC name of 6-[3-(4-fluorophenyl)-1-propan-2-ylpyrazol-4-yl]-N-(2-methylpropyl)-3-nitropyridin-2-amine?
The IUPAC name of 6-[3-(4-fluorophenyl)-1-propan-2-ylpyrazol-4-yl]-N-(2-methylpropyl)-3-nitropyridin-2-amine (CID 68869989) is 6-[3-(4-fluorophenyl)-1-propan-2-ylpyrazol-4-yl]-N-(2-methylpropyl)-3-nitropyridin-2-amine.
What is the SMILES notation for 6-[3-(4-fluorophenyl)-1-propan-2-ylpyrazol-4-yl]-N-(2-methylpropyl)-3-nitropyridin-2-amine?
The canonical SMILES for 6-[3-(4-fluorophenyl)-1-propan-2-ylpyrazol-4-yl]-N-(2-methylpropyl)-3-nitropyridin-2-amine is CC(C)CNc1nc(-c2cn(C(C)C)nc2-c2ccc(F)cc2)ccc1[N+](=O)[O-].
What is the InChIKey of 6-[3-(4-fluorophenyl)-1-propan-2-ylpyrazol-4-yl]-N-(2-methylpropyl)-3-nitropyridin-2-amine?
The InChIKey is LOCNTRXYLHBASX-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24FN5O2/c1-13(2)11-23-21-19(27(28)29)10-9-18(24-21)17-12-26(14(3)4)25-20(17)15-5-7-16(22)8-6-15/h5-10,12-14H,11H2,1-4H3,(H,23,24).
What are the key properties of 6-[3-(4-fluorophenyl)-1-propan-2-ylpyrazol-4-yl]-N-(2-methylpropyl)-3-nitropyridin-2-amine?
6-[3-(4-fluorophenyl)-1-propan-2-ylpyrazol-4-yl]-N-(2-methylpropyl)-3-nitropyridin-2-amine has a molecular weight of 397.45 g/mol, XLogP of 5.31, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[3-(4-fluorophenyl)-1-propan-2-ylpyrazol-4-yl]-N-(2-methylpropyl)-3-nitropyridin-2-amine is sourced from PubChem (CID 68869989), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).