4-bromo-2-[3-(3-nitrophenyl)-1H-pyrazol-5-yl]phenol

C15H10BrN3O3 — CID 3630701

IUPAC4-bromo-2-[3-(3-nitrophenyl)-1H-pyrazol-5-yl]phenol
SMILESO=[N+]([O-])c1cccc(-c2cc(-c3cc(Br)ccc3O)[nH]n2)c1
InChIInChI=1S/C15H10BrN3O3/c16-10-4-5-15(20)12(7-10)14-8-13(17-18-14)9-2-1-3-11(6-9)19(21)22/h1-8,20H,(H,17,18)
InChIKeyMIYNNLULSJIJKK-UHFFFAOYSA-N
MW360.17 g/mol
LogP4.12
Rot. Bonds3

About 4-bromo-2-[3-(3-nitrophenyl)-1H-pyrazol-5-yl]phenol

4-bromo-2-[3-(3-nitrophenyl)-1H-pyrazol-5-yl]phenol (PubChem CID 3630701) has the molecular formula C15H10BrN3O3 and a molecular weight of 360.17 g/mol. Its IUPAC name is 4-bromo-2-[3-(3-nitrophenyl)-1H-pyrazol-5-yl]phenol.

Molecular Properties

Compound Name4-bromo-2-[3-(3-nitrophenyl)-1H-pyrazol-5-yl]phenol
PubChem CID3630701
Molecular FormulaC15H10BrN3O3
Molecular Weight360.17 g/mol
Exact Mass358.99
IUPAC Name4-bromo-2-[3-(3-nitrophenyl)-1H-pyrazol-5-yl]phenol
SMILESO=[N+]([O-])c1cccc(-c2cc(-c3cc(Br)ccc3O)[nH]n2)c1
InChIInChI=1S/C15H10BrN3O3/c16-10-4-5-15(20)12(7-10)14-8-13(17-18-14)9-2-1-3-11(6-9)19(21)22/h1-8,20H,(H,17,18)
InChIKeyMIYNNLULSJIJKK-UHFFFAOYSA-N
XLogP4.12
TPSA92.05 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.17
LogP ≤ 54.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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-bromo-2-[3-(3-nitrophenyl)-1H-pyrazol-5-yl]phenol?
The IUPAC name of 4-bromo-2-[3-(3-nitrophenyl)-1H-pyrazol-5-yl]phenol (CID 3630701) is 4-bromo-2-[3-(3-nitrophenyl)-1H-pyrazol-5-yl]phenol.
What is the SMILES notation for 4-bromo-2-[3-(3-nitrophenyl)-1H-pyrazol-5-yl]phenol?
The canonical SMILES for 4-bromo-2-[3-(3-nitrophenyl)-1H-pyrazol-5-yl]phenol is O=[N+]([O-])c1cccc(-c2cc(-c3cc(Br)ccc3O)[nH]n2)c1.
What is the InChIKey of 4-bromo-2-[3-(3-nitrophenyl)-1H-pyrazol-5-yl]phenol?
The InChIKey is MIYNNLULSJIJKK-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H10BrN3O3/c16-10-4-5-15(20)12(7-10)14-8-13(17-18-14)9-2-1-3-11(6-9)19(21)22/h1-8,20H,(H,17,18).
What are the key properties of 4-bromo-2-[3-(3-nitrophenyl)-1H-pyrazol-5-yl]phenol?
4-bromo-2-[3-(3-nitrophenyl)-1H-pyrazol-5-yl]phenol has a molecular weight of 360.17 g/mol, XLogP of 4.12, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-2-[3-(3-nitrophenyl)-1H-pyrazol-5-yl]phenol is sourced from PubChem (CID 3630701), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).