4-[5-nitro-2-[2-(trifluoromethoxy)phenyl]phenyl]-1-propan-2-ylpyrazole

C19H16F3N3O3 — CID 71286142

IUPAC4-[5-nitro-2-[2-(trifluoromethoxy)phenyl]phenyl]-1-propan-2-ylpyrazole
SMILESCC(C)n1cc(-c2cc([N+](=O)[O-])ccc2-c2ccccc2OC(F)(F)F)cn1
InChIInChI=1S/C19H16F3N3O3/c1-12(2)24-11-13(10-23-24)17-9-14(25(26)27)7-8-15(17)16-5-3-4-6-18(16)28-19(20,21)22/h3-12H,1-2H3
InChIKeyQPUNRQMFXRYHGJ-UHFFFAOYSA-N
MW391.35 g/mol
LogP5.60
Rot. Bonds5

About 4-[5-nitro-2-[2-(trifluoromethoxy)phenyl]phenyl]-1-propan-2-ylpyrazole

4-[5-nitro-2-[2-(trifluoromethoxy)phenyl]phenyl]-1-propan-2-ylpyrazole (PubChem CID 71286142) has the molecular formula C19H16F3N3O3 and a molecular weight of 391.35 g/mol. Its IUPAC name is 4-[5-nitro-2-[2-(trifluoromethoxy)phenyl]phenyl]-1-propan-2-ylpyrazole.

Molecular Properties

Compound Name4-[5-nitro-2-[2-(trifluoromethoxy)phenyl]phenyl]-1-propan-2-ylpyrazole
PubChem CID71286142
Molecular FormulaC19H16F3N3O3
Molecular Weight391.35 g/mol
Exact Mass391.11
IUPAC Name4-[5-nitro-2-[2-(trifluoromethoxy)phenyl]phenyl]-1-propan-2-ylpyrazole
SMILESCC(C)n1cc(-c2cc([N+](=O)[O-])ccc2-c2ccccc2OC(F)(F)F)cn1
InChIInChI=1S/C19H16F3N3O3/c1-12(2)24-11-13(10-23-24)17-9-14(25(26)27)7-8-15(17)16-5-3-4-6-18(16)28-19(20,21)22/h3-12H,1-2H3
InChIKeyQPUNRQMFXRYHGJ-UHFFFAOYSA-N
XLogP5.60
TPSA70.19 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500391.35
LogP ≤ 55.60
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 4-[5-nitro-2-[2-(trifluoromethoxy)phenyl]phenyl]-1-propan-2-ylpyrazole?
The IUPAC name of 4-[5-nitro-2-[2-(trifluoromethoxy)phenyl]phenyl]-1-propan-2-ylpyrazole (CID 71286142) is 4-[5-nitro-2-[2-(trifluoromethoxy)phenyl]phenyl]-1-propan-2-ylpyrazole.
What is the SMILES notation for 4-[5-nitro-2-[2-(trifluoromethoxy)phenyl]phenyl]-1-propan-2-ylpyrazole?
The canonical SMILES for 4-[5-nitro-2-[2-(trifluoromethoxy)phenyl]phenyl]-1-propan-2-ylpyrazole is CC(C)n1cc(-c2cc([N+](=O)[O-])ccc2-c2ccccc2OC(F)(F)F)cn1.
What is the InChIKey of 4-[5-nitro-2-[2-(trifluoromethoxy)phenyl]phenyl]-1-propan-2-ylpyrazole?
The InChIKey is QPUNRQMFXRYHGJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16F3N3O3/c1-12(2)24-11-13(10-23-24)17-9-14(25(26)27)7-8-15(17)16-5-3-4-6-18(16)28-19(20,21)22/h3-12H,1-2H3.
What are the key properties of 4-[5-nitro-2-[2-(trifluoromethoxy)phenyl]phenyl]-1-propan-2-ylpyrazole?
4-[5-nitro-2-[2-(trifluoromethoxy)phenyl]phenyl]-1-propan-2-ylpyrazole has a molecular weight of 391.35 g/mol, XLogP of 5.60, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-nitro-2-[2-(trifluoromethoxy)phenyl]phenyl]-1-propan-2-ylpyrazole is sourced from PubChem (CID 71286142), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).