4-chloro-2-[(E)-hydroxyiminomethyl]-6-[(4-pyrazol-1-ylanilino)methyl]phenol

C17H15ClN4O2 — CID 162652022

IUPAC4-chloro-2-[(E)-hydroxyiminomethyl]-6-[(4-pyrazol-1-ylanilino)methyl]phenol
SMILESO/N=C/c1cc(Cl)cc(CNc2ccc(-n3cccn3)cc2)c1O
InChIInChI=1S/C17H15ClN4O2/c18-14-8-12(17(23)13(9-14)11-21-24)10-19-15-2-4-16(5-3-15)22-7-1-6-20-22/h1-9,11,19,23-24H,10H2/b21-11+
InChIKeyIFXHXELRYQGWOR-SRZZPIQSSA-N
MW342.79 g/mol
LogP3.65
Rot. Bonds5

About 4-chloro-2-[(E)-hydroxyiminomethyl]-6-[(4-pyrazol-1-ylanilino)methyl]phenol

4-chloro-2-[(E)-hydroxyiminomethyl]-6-[(4-pyrazol-1-ylanilino)methyl]phenol (PubChem CID 162652022) has the molecular formula C17H15ClN4O2 and a molecular weight of 342.79 g/mol. Its IUPAC name is 4-chloro-2-[(E)-hydroxyiminomethyl]-6-[(4-pyrazol-1-ylanilino)methyl]phenol.

Molecular Properties

Compound Name4-chloro-2-[(E)-hydroxyiminomethyl]-6-[(4-pyrazol-1-ylanilino)methyl]phenol
PubChem CID162652022
Molecular FormulaC17H15ClN4O2
Molecular Weight342.79 g/mol
Exact Mass342.09
IUPAC Name4-chloro-2-[(E)-hydroxyiminomethyl]-6-[(4-pyrazol-1-ylanilino)methyl]phenol
SMILESO/N=C/c1cc(Cl)cc(CNc2ccc(-n3cccn3)cc2)c1O
InChIInChI=1S/C17H15ClN4O2/c18-14-8-12(17(23)13(9-14)11-21-24)10-19-15-2-4-16(5-3-15)22-7-1-6-20-22/h1-9,11,19,23-24H,10H2/b21-11+
InChIKeyIFXHXELRYQGWOR-SRZZPIQSSA-N
XLogP3.65
TPSA82.67 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.79
LogP ≤ 53.65
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'oxime_1', '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-chloro-2-[(E)-hydroxyiminomethyl]-6-[(4-pyrazol-1-ylanilino)methyl]phenol?
The IUPAC name of 4-chloro-2-[(E)-hydroxyiminomethyl]-6-[(4-pyrazol-1-ylanilino)methyl]phenol (CID 162652022) is 4-chloro-2-[(E)-hydroxyiminomethyl]-6-[(4-pyrazol-1-ylanilino)methyl]phenol.
What is the SMILES notation for 4-chloro-2-[(E)-hydroxyiminomethyl]-6-[(4-pyrazol-1-ylanilino)methyl]phenol?
The canonical SMILES for 4-chloro-2-[(E)-hydroxyiminomethyl]-6-[(4-pyrazol-1-ylanilino)methyl]phenol is O/N=C/c1cc(Cl)cc(CNc2ccc(-n3cccn3)cc2)c1O.
What is the InChIKey of 4-chloro-2-[(E)-hydroxyiminomethyl]-6-[(4-pyrazol-1-ylanilino)methyl]phenol?
The InChIKey is IFXHXELRYQGWOR-SRZZPIQSSA-N. The full InChI is InChI=1S/C17H15ClN4O2/c18-14-8-12(17(23)13(9-14)11-21-24)10-19-15-2-4-16(5-3-15)22-7-1-6-20-22/h1-9,11,19,23-24H,10H2/b21-11+.
What are the key properties of 4-chloro-2-[(E)-hydroxyiminomethyl]-6-[(4-pyrazol-1-ylanilino)methyl]phenol?
4-chloro-2-[(E)-hydroxyiminomethyl]-6-[(4-pyrazol-1-ylanilino)methyl]phenol has a molecular weight of 342.79 g/mol, XLogP of 3.65, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-2-[(E)-hydroxyiminomethyl]-6-[(4-pyrazol-1-ylanilino)methyl]phenol is sourced from PubChem (CID 162652022), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).