[5-bromo-1-[2-nitro-4-(trifluoromethyl)phenyl]pyrazol-4-yl]methanol

C11H7BrF3N3O3 — CID 19778398

IUPAC[5-bromo-1-[2-nitro-4-(trifluoromethyl)phenyl]pyrazol-4-yl]methanol
SMILESO=[N+]([O-])c1cc(C(F)(F)F)ccc1-n1ncc(CO)c1Br
InChIInChI=1S/C11H7BrF3N3O3/c12-10-6(5-19)4-16-17(10)8-2-1-7(11(13,14)15)3-9(8)18(20)21/h1-4,19H,5H2
InChIKeyAUAYEJCBAGXOTD-UHFFFAOYSA-N
MW366.09 g/mol
LogP3.05
Rot. Bonds3

About [5-bromo-1-[2-nitro-4-(trifluoromethyl)phenyl]pyrazol-4-yl]methanol

[5-bromo-1-[2-nitro-4-(trifluoromethyl)phenyl]pyrazol-4-yl]methanol (PubChem CID 19778398) has the molecular formula C11H7BrF3N3O3 and a molecular weight of 366.09 g/mol. Its IUPAC name is [5-bromo-1-[2-nitro-4-(trifluoromethyl)phenyl]pyrazol-4-yl]methanol.

Molecular Properties

Compound Name[5-bromo-1-[2-nitro-4-(trifluoromethyl)phenyl]pyrazol-4-yl]methanol
PubChem CID19778398
Molecular FormulaC11H7BrF3N3O3
Molecular Weight366.09 g/mol
Exact Mass364.96
IUPAC Name[5-bromo-1-[2-nitro-4-(trifluoromethyl)phenyl]pyrazol-4-yl]methanol
SMILESO=[N+]([O-])c1cc(C(F)(F)F)ccc1-n1ncc(CO)c1Br
InChIInChI=1S/C11H7BrF3N3O3/c12-10-6(5-19)4-16-17(10)8-2-1-7(11(13,14)15)3-9(8)18(20)21/h1-4,19H,5H2
InChIKeyAUAYEJCBAGXOTD-UHFFFAOYSA-N
XLogP3.05
TPSA81.19 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.09
LogP ≤ 53.05
H-Bond Donors ≤ 51
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 [5-bromo-1-[2-nitro-4-(trifluoromethyl)phenyl]pyrazol-4-yl]methanol?
The IUPAC name of [5-bromo-1-[2-nitro-4-(trifluoromethyl)phenyl]pyrazol-4-yl]methanol (CID 19778398) is [5-bromo-1-[2-nitro-4-(trifluoromethyl)phenyl]pyrazol-4-yl]methanol.
What is the SMILES notation for [5-bromo-1-[2-nitro-4-(trifluoromethyl)phenyl]pyrazol-4-yl]methanol?
The canonical SMILES for [5-bromo-1-[2-nitro-4-(trifluoromethyl)phenyl]pyrazol-4-yl]methanol is O=[N+]([O-])c1cc(C(F)(F)F)ccc1-n1ncc(CO)c1Br.
What is the InChIKey of [5-bromo-1-[2-nitro-4-(trifluoromethyl)phenyl]pyrazol-4-yl]methanol?
The InChIKey is AUAYEJCBAGXOTD-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H7BrF3N3O3/c12-10-6(5-19)4-16-17(10)8-2-1-7(11(13,14)15)3-9(8)18(20)21/h1-4,19H,5H2.
What are the key properties of [5-bromo-1-[2-nitro-4-(trifluoromethyl)phenyl]pyrazol-4-yl]methanol?
[5-bromo-1-[2-nitro-4-(trifluoromethyl)phenyl]pyrazol-4-yl]methanol has a molecular weight of 366.09 g/mol, XLogP of 3.05, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [5-bromo-1-[2-nitro-4-(trifluoromethyl)phenyl]pyrazol-4-yl]methanol is sourced from PubChem (CID 19778398), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).