1-[(4-nitro-3-phenylmethoxyphenyl)methyl]-3-(trifluoromethyl)pyrazole

C18H14F3N3O3 — CID 68842349

IUPAC1-[(4-nitro-3-phenylmethoxyphenyl)methyl]-3-(trifluoromethyl)pyrazole
SMILESO=[N+]([O-])c1ccc(Cn2ccc(C(F)(F)F)n2)cc1OCc1ccccc1
InChIInChI=1S/C18H14F3N3O3/c19-18(20,21)17-8-9-23(22-17)11-14-6-7-15(24(25)26)16(10-14)27-12-13-4-2-1-3-5-13/h1-10H,11-12H2
InChIKeyCIUCVAZJNPVJGZ-UHFFFAOYSA-N
MW377.32 g/mol
LogP4.44
Rot. Bonds6

About 1-[(4-nitro-3-phenylmethoxyphenyl)methyl]-3-(trifluoromethyl)pyrazole

1-[(4-nitro-3-phenylmethoxyphenyl)methyl]-3-(trifluoromethyl)pyrazole (PubChem CID 68842349) has the molecular formula C18H14F3N3O3 and a molecular weight of 377.32 g/mol. Its IUPAC name is 1-[(4-nitro-3-phenylmethoxyphenyl)methyl]-3-(trifluoromethyl)pyrazole.

Molecular Properties

Compound Name1-[(4-nitro-3-phenylmethoxyphenyl)methyl]-3-(trifluoromethyl)pyrazole
PubChem CID68842349
Molecular FormulaC18H14F3N3O3
Molecular Weight377.32 g/mol
Exact Mass377.10
IUPAC Name1-[(4-nitro-3-phenylmethoxyphenyl)methyl]-3-(trifluoromethyl)pyrazole
SMILESO=[N+]([O-])c1ccc(Cn2ccc(C(F)(F)F)n2)cc1OCc1ccccc1
InChIInChI=1S/C18H14F3N3O3/c19-18(20,21)17-8-9-23(22-17)11-14-6-7-15(24(25)26)16(10-14)27-12-13-4-2-1-3-5-13/h1-10H,11-12H2
InChIKeyCIUCVAZJNPVJGZ-UHFFFAOYSA-N
XLogP4.44
TPSA70.19 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.32
LogP ≤ 54.44
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 1-[(4-nitro-3-phenylmethoxyphenyl)methyl]-3-(trifluoromethyl)pyrazole?
The IUPAC name of 1-[(4-nitro-3-phenylmethoxyphenyl)methyl]-3-(trifluoromethyl)pyrazole (CID 68842349) is 1-[(4-nitro-3-phenylmethoxyphenyl)methyl]-3-(trifluoromethyl)pyrazole.
What is the SMILES notation for 1-[(4-nitro-3-phenylmethoxyphenyl)methyl]-3-(trifluoromethyl)pyrazole?
The canonical SMILES for 1-[(4-nitro-3-phenylmethoxyphenyl)methyl]-3-(trifluoromethyl)pyrazole is O=[N+]([O-])c1ccc(Cn2ccc(C(F)(F)F)n2)cc1OCc1ccccc1.
What is the InChIKey of 1-[(4-nitro-3-phenylmethoxyphenyl)methyl]-3-(trifluoromethyl)pyrazole?
The InChIKey is CIUCVAZJNPVJGZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H14F3N3O3/c19-18(20,21)17-8-9-23(22-17)11-14-6-7-15(24(25)26)16(10-14)27-12-13-4-2-1-3-5-13/h1-10H,11-12H2.
What are the key properties of 1-[(4-nitro-3-phenylmethoxyphenyl)methyl]-3-(trifluoromethyl)pyrazole?
1-[(4-nitro-3-phenylmethoxyphenyl)methyl]-3-(trifluoromethyl)pyrazole has a molecular weight of 377.32 g/mol, XLogP of 4.44, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4-nitro-3-phenylmethoxyphenyl)methyl]-3-(trifluoromethyl)pyrazole is sourced from PubChem (CID 68842349), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).