2-[3,5-bis(trifluoromethyl)pyrazol-1-yl]-3-nitropyridine

C10H4F6N4O2 — CID 2740837

IUPAC2-[3,5-bis(trifluoromethyl)pyrazol-1-yl]-3-nitropyridine
SMILESO=[N+]([O-])c1cccnc1-n1nc(C(F)(F)F)cc1C(F)(F)F
InChIInChI=1S/C10H4F6N4O2/c11-9(12,13)6-4-7(10(14,15)16)19(18-6)8-5(20(21)22)2-1-3-17-8/h1-4H
InChIKeyZMBHQPCGUVDGFE-UHFFFAOYSA-N
MW326.16 g/mol
LogP3.21
Rot. Bonds2

About 2-[3,5-bis(trifluoromethyl)pyrazol-1-yl]-3-nitropyridine

2-[3,5-bis(trifluoromethyl)pyrazol-1-yl]-3-nitropyridine (PubChem CID 2740837) has the molecular formula C10H4F6N4O2 and a molecular weight of 326.16 g/mol. Its IUPAC name is 2-[3,5-bis(trifluoromethyl)pyrazol-1-yl]-3-nitropyridine.

Molecular Properties

Compound Name2-[3,5-bis(trifluoromethyl)pyrazol-1-yl]-3-nitropyridine
PubChem CID2740837
Molecular FormulaC10H4F6N4O2
Molecular Weight326.16 g/mol
Exact Mass326.02
IUPAC Name2-[3,5-bis(trifluoromethyl)pyrazol-1-yl]-3-nitropyridine
SMILESO=[N+]([O-])c1cccnc1-n1nc(C(F)(F)F)cc1C(F)(F)F
InChIInChI=1S/C10H4F6N4O2/c11-9(12,13)6-4-7(10(14,15)16)19(18-6)8-5(20(21)22)2-1-3-17-8/h1-4H
InChIKeyZMBHQPCGUVDGFE-UHFFFAOYSA-N
XLogP3.21
TPSA73.85 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.16
LogP ≤ 53.21
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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Frequently Asked Questions

What is the IUPAC name of 2-[3,5-bis(trifluoromethyl)pyrazol-1-yl]-3-nitropyridine?
The IUPAC name of 2-[3,5-bis(trifluoromethyl)pyrazol-1-yl]-3-nitropyridine (CID 2740837) is 2-[3,5-bis(trifluoromethyl)pyrazol-1-yl]-3-nitropyridine.
What is the SMILES notation for 2-[3,5-bis(trifluoromethyl)pyrazol-1-yl]-3-nitropyridine?
The canonical SMILES for 2-[3,5-bis(trifluoromethyl)pyrazol-1-yl]-3-nitropyridine is O=[N+]([O-])c1cccnc1-n1nc(C(F)(F)F)cc1C(F)(F)F.
What is the InChIKey of 2-[3,5-bis(trifluoromethyl)pyrazol-1-yl]-3-nitropyridine?
The InChIKey is ZMBHQPCGUVDGFE-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H4F6N4O2/c11-9(12,13)6-4-7(10(14,15)16)19(18-6)8-5(20(21)22)2-1-3-17-8/h1-4H.
What are the key properties of 2-[3,5-bis(trifluoromethyl)pyrazol-1-yl]-3-nitropyridine?
2-[3,5-bis(trifluoromethyl)pyrazol-1-yl]-3-nitropyridine has a molecular weight of 326.16 g/mol, XLogP of 3.21, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3,5-bis(trifluoromethyl)pyrazol-1-yl]-3-nitropyridine is sourced from PubChem (CID 2740837), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).