6-[[3,4-bis(1,1,2,2,2-pentafluoroethyl)pyrazol-1-yl]methyl]-2-methyl-3-nitropyridine

C14H8F10N4O2 — CID 87299323

IUPAC6-[[3,4-bis(1,1,2,2,2-pentafluoroethyl)pyrazol-1-yl]methyl]-2-methyl-3-nitropyridine
SMILESCc1nc(Cn2cc(C(F)(F)C(F)(F)F)c(C(F)(F)C(F)(F)F)n2)ccc1[N+](=O)[O-]
InChIInChI=1S/C14H8F10N4O2/c1-6-9(28(29)30)3-2-7(25-6)4-27-5-8(11(15,16)13(19,20)21)10(26-27)12(17,18)14(22,23)24/h2-3,5H,4H2,1H3
InChIKeyCDNHCSHQXQHDIR-UHFFFAOYSA-N
MW454.22 g/mol
LogP4.85
Rot. Bonds5

About 6-[[3,4-bis(1,1,2,2,2-pentafluoroethyl)pyrazol-1-yl]methyl]-2-methyl-3-nitropyridine

6-[[3,4-bis(1,1,2,2,2-pentafluoroethyl)pyrazol-1-yl]methyl]-2-methyl-3-nitropyridine (PubChem CID 87299323) has the molecular formula C14H8F10N4O2 and a molecular weight of 454.22 g/mol. Its IUPAC name is 6-[[3,4-bis(1,1,2,2,2-pentafluoroethyl)pyrazol-1-yl]methyl]-2-methyl-3-nitropyridine.

Molecular Properties

Compound Name6-[[3,4-bis(1,1,2,2,2-pentafluoroethyl)pyrazol-1-yl]methyl]-2-methyl-3-nitropyridine
PubChem CID87299323
Molecular FormulaC14H8F10N4O2
Molecular Weight454.22 g/mol
Exact Mass454.05
IUPAC Name6-[[3,4-bis(1,1,2,2,2-pentafluoroethyl)pyrazol-1-yl]methyl]-2-methyl-3-nitropyridine
SMILESCc1nc(Cn2cc(C(F)(F)C(F)(F)F)c(C(F)(F)C(F)(F)F)n2)ccc1[N+](=O)[O-]
InChIInChI=1S/C14H8F10N4O2/c1-6-9(28(29)30)3-2-7(25-6)4-27-5-8(11(15,16)13(19,20)21)10(26-27)12(17,18)14(22,23)24/h2-3,5H,4H2,1H3
InChIKeyCDNHCSHQXQHDIR-UHFFFAOYSA-N
XLogP4.85
TPSA73.85 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.22
LogP ≤ 54.85
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'}, {'alert_name': 'Perfluorinated_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 6-[[3,4-bis(1,1,2,2,2-pentafluoroethyl)pyrazol-1-yl]methyl]-2-methyl-3-nitropyridine?
The IUPAC name of 6-[[3,4-bis(1,1,2,2,2-pentafluoroethyl)pyrazol-1-yl]methyl]-2-methyl-3-nitropyridine (CID 87299323) is 6-[[3,4-bis(1,1,2,2,2-pentafluoroethyl)pyrazol-1-yl]methyl]-2-methyl-3-nitropyridine.
What is the SMILES notation for 6-[[3,4-bis(1,1,2,2,2-pentafluoroethyl)pyrazol-1-yl]methyl]-2-methyl-3-nitropyridine?
The canonical SMILES for 6-[[3,4-bis(1,1,2,2,2-pentafluoroethyl)pyrazol-1-yl]methyl]-2-methyl-3-nitropyridine is Cc1nc(Cn2cc(C(F)(F)C(F)(F)F)c(C(F)(F)C(F)(F)F)n2)ccc1[N+](=O)[O-].
What is the InChIKey of 6-[[3,4-bis(1,1,2,2,2-pentafluoroethyl)pyrazol-1-yl]methyl]-2-methyl-3-nitropyridine?
The InChIKey is CDNHCSHQXQHDIR-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H8F10N4O2/c1-6-9(28(29)30)3-2-7(25-6)4-27-5-8(11(15,16)13(19,20)21)10(26-27)12(17,18)14(22,23)24/h2-3,5H,4H2,1H3.
What are the key properties of 6-[[3,4-bis(1,1,2,2,2-pentafluoroethyl)pyrazol-1-yl]methyl]-2-methyl-3-nitropyridine?
6-[[3,4-bis(1,1,2,2,2-pentafluoroethyl)pyrazol-1-yl]methyl]-2-methyl-3-nitropyridine has a molecular weight of 454.22 g/mol, XLogP of 4.85, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[[3,4-bis(1,1,2,2,2-pentafluoroethyl)pyrazol-1-yl]methyl]-2-methyl-3-nitropyridine is sourced from PubChem (CID 87299323), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).