3-(4-nitrophenyl)-5-(trifluoromethyl)-1H-pyrazole

C10H6F3N3O2 — CID 4739367

IUPAC3-(4-nitrophenyl)-5-(trifluoromethyl)-1H-pyrazole
SMILESO=[N+]([O-])c1ccc(-c2cc(C(F)(F)F)[nH]n2)cc1
InChIInChI=1S/C10H6F3N3O2/c11-10(12,13)9-5-8(14-15-9)6-1-3-7(4-2-6)16(17)18/h1-5H,(H,14,15)
InChIKeyKYOCIIJIVXLVDR-UHFFFAOYSA-N
MW257.17 g/mol
LogP3.00
Rot. Bonds2

About 3-(4-nitrophenyl)-5-(trifluoromethyl)-1H-pyrazole

3-(4-nitrophenyl)-5-(trifluoromethyl)-1H-pyrazole (PubChem CID 4739367) has the molecular formula C10H6F3N3O2 and a molecular weight of 257.17 g/mol. Its IUPAC name is 3-(4-nitrophenyl)-5-(trifluoromethyl)-1H-pyrazole.

Molecular Properties

Compound Name3-(4-nitrophenyl)-5-(trifluoromethyl)-1H-pyrazole
PubChem CID4739367
Molecular FormulaC10H6F3N3O2
Molecular Weight257.17 g/mol
Exact Mass257.04
IUPAC Name3-(4-nitrophenyl)-5-(trifluoromethyl)-1H-pyrazole
SMILESO=[N+]([O-])c1ccc(-c2cc(C(F)(F)F)[nH]n2)cc1
InChIInChI=1S/C10H6F3N3O2/c11-10(12,13)9-5-8(14-15-9)6-1-3-7(4-2-6)16(17)18/h1-5H,(H,14,15)
InChIKeyKYOCIIJIVXLVDR-UHFFFAOYSA-N
XLogP3.00
TPSA71.82 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.17
LogP ≤ 53.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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 3-(4-nitrophenyl)-5-(trifluoromethyl)-1H-pyrazole?
The IUPAC name of 3-(4-nitrophenyl)-5-(trifluoromethyl)-1H-pyrazole (CID 4739367) is 3-(4-nitrophenyl)-5-(trifluoromethyl)-1H-pyrazole.
What is the SMILES notation for 3-(4-nitrophenyl)-5-(trifluoromethyl)-1H-pyrazole?
The canonical SMILES for 3-(4-nitrophenyl)-5-(trifluoromethyl)-1H-pyrazole is O=[N+]([O-])c1ccc(-c2cc(C(F)(F)F)[nH]n2)cc1.
What is the InChIKey of 3-(4-nitrophenyl)-5-(trifluoromethyl)-1H-pyrazole?
The InChIKey is KYOCIIJIVXLVDR-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H6F3N3O2/c11-10(12,13)9-5-8(14-15-9)6-1-3-7(4-2-6)16(17)18/h1-5H,(H,14,15).
What are the key properties of 3-(4-nitrophenyl)-5-(trifluoromethyl)-1H-pyrazole?
3-(4-nitrophenyl)-5-(trifluoromethyl)-1H-pyrazole has a molecular weight of 257.17 g/mol, XLogP of 3.00, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-nitrophenyl)-5-(trifluoromethyl)-1H-pyrazole is sourced from PubChem (CID 4739367), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).