3-[3-[(2,5-dimethyl-1H-pyrazol-2-ium-3-yl)oxy]-5-nitrophenoxy]-1-methyl-5-(trifluoromethyl)pyrazole

C16H15F3N5O4+ — CID 58723045

IUPAC3-[3-[(2,5-dimethyl-1H-pyrazol-2-ium-3-yl)oxy]-5-nitrophenoxy]-1-methyl-5-(trifluoromethyl)pyrazole
SMILESCc1cc(Oc2cc(Oc3cc(C(F)(F)F)n(C)n3)cc([N+](=O)[O-])c2)[n+](C)[nH]1
InChIInChI=1S/C16H14F3N5O4/c1-9-4-15(23(3)20-9)28-12-6-10(24(25)26)5-11(7-12)27-14-8-13(16(17,18)19)22(2)21-14/h4-8H,1-3H3/p+1
InChIKeyHMZCSMKLRVNKAZ-UHFFFAOYSA-O
MW398.32 g/mol
LogP3.39
Rot. Bonds5

About 3-[3-[(2,5-dimethyl-1H-pyrazol-2-ium-3-yl)oxy]-5-nitrophenoxy]-1-methyl-5-(trifluoromethyl)pyrazole

3-[3-[(2,5-dimethyl-1H-pyrazol-2-ium-3-yl)oxy]-5-nitrophenoxy]-1-methyl-5-(trifluoromethyl)pyrazole (PubChem CID 58723045) has the molecular formula C16H15F3N5O4+ and a molecular weight of 398.32 g/mol. Its IUPAC name is 3-[3-[(2,5-dimethyl-1H-pyrazol-2-ium-3-yl)oxy]-5-nitrophenoxy]-1-methyl-5-(trifluoromethyl)pyrazole.

Molecular Properties

Compound Name3-[3-[(2,5-dimethyl-1H-pyrazol-2-ium-3-yl)oxy]-5-nitrophenoxy]-1-methyl-5-(trifluoromethyl)pyrazole
PubChem CID58723045
Molecular FormulaC16H15F3N5O4+
Molecular Weight398.32 g/mol
Exact Mass398.11
IUPAC Name3-[3-[(2,5-dimethyl-1H-pyrazol-2-ium-3-yl)oxy]-5-nitrophenoxy]-1-methyl-5-(trifluoromethyl)pyrazole
SMILESCc1cc(Oc2cc(Oc3cc(C(F)(F)F)n(C)n3)cc([N+](=O)[O-])c2)[n+](C)[nH]1
InChIInChI=1S/C16H14F3N5O4/c1-9-4-15(23(3)20-9)28-12-6-10(24(25)26)5-11(7-12)27-14-8-13(16(17,18)19)22(2)21-14/h4-8H,1-3H3/p+1
InChIKeyHMZCSMKLRVNKAZ-UHFFFAOYSA-O
XLogP3.39
TPSA99.09 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.32
LogP ≤ 53.39
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'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[3-[(2,5-dimethyl-1H-pyrazol-2-ium-3-yl)oxy]-5-nitrophenoxy]-1-methyl-5-(trifluoromethyl)pyrazole?
The IUPAC name of 3-[3-[(2,5-dimethyl-1H-pyrazol-2-ium-3-yl)oxy]-5-nitrophenoxy]-1-methyl-5-(trifluoromethyl)pyrazole (CID 58723045) is 3-[3-[(2,5-dimethyl-1H-pyrazol-2-ium-3-yl)oxy]-5-nitrophenoxy]-1-methyl-5-(trifluoromethyl)pyrazole.
What is the SMILES notation for 3-[3-[(2,5-dimethyl-1H-pyrazol-2-ium-3-yl)oxy]-5-nitrophenoxy]-1-methyl-5-(trifluoromethyl)pyrazole?
The canonical SMILES for 3-[3-[(2,5-dimethyl-1H-pyrazol-2-ium-3-yl)oxy]-5-nitrophenoxy]-1-methyl-5-(trifluoromethyl)pyrazole is Cc1cc(Oc2cc(Oc3cc(C(F)(F)F)n(C)n3)cc([N+](=O)[O-])c2)[n+](C)[nH]1.
What is the InChIKey of 3-[3-[(2,5-dimethyl-1H-pyrazol-2-ium-3-yl)oxy]-5-nitrophenoxy]-1-methyl-5-(trifluoromethyl)pyrazole?
The InChIKey is HMZCSMKLRVNKAZ-UHFFFAOYSA-O. The full InChI is InChI=1S/C16H14F3N5O4/c1-9-4-15(23(3)20-9)28-12-6-10(24(25)26)5-11(7-12)27-14-8-13(16(17,18)19)22(2)21-14/h4-8H,1-3H3/p+1.
What are the key properties of 3-[3-[(2,5-dimethyl-1H-pyrazol-2-ium-3-yl)oxy]-5-nitrophenoxy]-1-methyl-5-(trifluoromethyl)pyrazole?
3-[3-[(2,5-dimethyl-1H-pyrazol-2-ium-3-yl)oxy]-5-nitrophenoxy]-1-methyl-5-(trifluoromethyl)pyrazole has a molecular weight of 398.32 g/mol, XLogP of 3.39, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-[(2,5-dimethyl-1H-pyrazol-2-ium-3-yl)oxy]-5-nitrophenoxy]-1-methyl-5-(trifluoromethyl)pyrazole is sourced from PubChem (CID 58723045), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).