4-bromo-2-[5-(6-methoxytetrazolo[1,5-a]quinolin-4-yl)-4,5-dihydro-1H-pyrazol-3-yl]phenol

C19H15BrN6O2 — CID 155517705

IUPAC4-bromo-2-[5-(6-methoxytetrazolo[1,5-a]quinolin-4-yl)-4,5-dihydro-1H-pyrazol-3-yl]phenol
SMILESCOc1cccc2c1cc(C1CC(c3cc(Br)ccc3O)=NN1)c1nnnn12
InChIInChI=1S/C19H15BrN6O2/c1-28-18-4-2-3-16-13(18)8-12(19-23-24-25-26(16)19)15-9-14(21-22-15)11-7-10(20)5-6-17(11)27/h2-8,15,22,27H,9H2,1H3
InChIKeyDKHAOKXQJKIVGQ-UHFFFAOYSA-N
MW439.27 g/mol
LogP3.19
Rot. Bonds3

About 4-bromo-2-[5-(6-methoxytetrazolo[1,5-a]quinolin-4-yl)-4,5-dihydro-1H-pyrazol-3-yl]phenol

4-bromo-2-[5-(6-methoxytetrazolo[1,5-a]quinolin-4-yl)-4,5-dihydro-1H-pyrazol-3-yl]phenol (PubChem CID 155517705) has the molecular formula C19H15BrN6O2 and a molecular weight of 439.27 g/mol. Its IUPAC name is 4-bromo-2-[5-(6-methoxytetrazolo[1,5-a]quinolin-4-yl)-4,5-dihydro-1H-pyrazol-3-yl]phenol.

Molecular Properties

Compound Name4-bromo-2-[5-(6-methoxytetrazolo[1,5-a]quinolin-4-yl)-4,5-dihydro-1H-pyrazol-3-yl]phenol
PubChem CID155517705
Molecular FormulaC19H15BrN6O2
Molecular Weight439.27 g/mol
Exact Mass438.04
IUPAC Name4-bromo-2-[5-(6-methoxytetrazolo[1,5-a]quinolin-4-yl)-4,5-dihydro-1H-pyrazol-3-yl]phenol
SMILESCOc1cccc2c1cc(C1CC(c3cc(Br)ccc3O)=NN1)c1nnnn12
InChIInChI=1S/C19H15BrN6O2/c1-28-18-4-2-3-16-13(18)8-12(19-23-24-25-26(16)19)15-9-14(21-22-15)11-7-10(20)5-6-17(11)27/h2-8,15,22,27H,9H2,1H3
InChIKeyDKHAOKXQJKIVGQ-UHFFFAOYSA-N
XLogP3.19
TPSA96.93 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.27
LogP ≤ 53.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hzone_phenol_A(479)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-bromo-2-[5-(6-methoxytetrazolo[1,5-a]quinolin-4-yl)-4,5-dihydro-1H-pyrazol-3-yl]phenol?
The IUPAC name of 4-bromo-2-[5-(6-methoxytetrazolo[1,5-a]quinolin-4-yl)-4,5-dihydro-1H-pyrazol-3-yl]phenol (CID 155517705) is 4-bromo-2-[5-(6-methoxytetrazolo[1,5-a]quinolin-4-yl)-4,5-dihydro-1H-pyrazol-3-yl]phenol.
What is the SMILES notation for 4-bromo-2-[5-(6-methoxytetrazolo[1,5-a]quinolin-4-yl)-4,5-dihydro-1H-pyrazol-3-yl]phenol?
The canonical SMILES for 4-bromo-2-[5-(6-methoxytetrazolo[1,5-a]quinolin-4-yl)-4,5-dihydro-1H-pyrazol-3-yl]phenol is COc1cccc2c1cc(C1CC(c3cc(Br)ccc3O)=NN1)c1nnnn12.
What is the InChIKey of 4-bromo-2-[5-(6-methoxytetrazolo[1,5-a]quinolin-4-yl)-4,5-dihydro-1H-pyrazol-3-yl]phenol?
The InChIKey is DKHAOKXQJKIVGQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H15BrN6O2/c1-28-18-4-2-3-16-13(18)8-12(19-23-24-25-26(16)19)15-9-14(21-22-15)11-7-10(20)5-6-17(11)27/h2-8,15,22,27H,9H2,1H3.
What are the key properties of 4-bromo-2-[5-(6-methoxytetrazolo[1,5-a]quinolin-4-yl)-4,5-dihydro-1H-pyrazol-3-yl]phenol?
4-bromo-2-[5-(6-methoxytetrazolo[1,5-a]quinolin-4-yl)-4,5-dihydro-1H-pyrazol-3-yl]phenol has a molecular weight of 439.27 g/mol, XLogP of 3.19, 3 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-2-[5-(6-methoxytetrazolo[1,5-a]quinolin-4-yl)-4,5-dihydro-1H-pyrazol-3-yl]phenol is sourced from PubChem (CID 155517705), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).