4-aminophenol;ethanol;1-methylpyrazole-4-carbaldehyde;4-[(1-methylpyrazol-4-yl)methylideneamino]phenol

C24H30N6O4 — CID 163816485

IUPAC4-aminophenol;ethanol;1-methylpyrazole-4-carbaldehyde;4-[(1-methylpyrazol-4-yl)methylideneamino]phenol
SMILESCCO.Cn1cc(/C=N/c2ccc(O)cc2)cn1.Cn1cc(C=O)cn1.Nc1ccc(O)cc1
InChIInChI=1S/C11H11N3O.C6H7NO.C5H6N2O.C2H6O/c1-14-8-9(7-13-14)6-12-10-2-4-11(15)5-3-10;7-5-1-3-6(8)4-2-5;1-7-3-5(4-8)2-6-7;1-2-3/h2-8,15H,1H3;1-4,8H,7H2;2-4H,1H3;3H,2H2,1H3/b12-6+;;;
InChIKeyNRTXBTVFHQIMDG-GYQWYHFPSA-N
MW466.54 g/mol
LogP3.08
Rot. Bonds3

About 4-aminophenol;ethanol;1-methylpyrazole-4-carbaldehyde;4-[(1-methylpyrazol-4-yl)methylideneamino]phenol

4-aminophenol;ethanol;1-methylpyrazole-4-carbaldehyde;4-[(1-methylpyrazol-4-yl)methylideneamino]phenol (PubChem CID 163816485) has the molecular formula C24H30N6O4 and a molecular weight of 466.54 g/mol. Its IUPAC name is 4-aminophenol;ethanol;1-methylpyrazole-4-carbaldehyde;4-[(1-methylpyrazol-4-yl)methylideneamino]phenol.

Molecular Properties

Compound Name4-aminophenol;ethanol;1-methylpyrazole-4-carbaldehyde;4-[(1-methylpyrazol-4-yl)methylideneamino]phenol
PubChem CID163816485
Molecular FormulaC24H30N6O4
Molecular Weight466.54 g/mol
Exact Mass466.23
IUPAC Name4-aminophenol;ethanol;1-methylpyrazole-4-carbaldehyde;4-[(1-methylpyrazol-4-yl)methylideneamino]phenol
SMILESCCO.Cn1cc(/C=N/c2ccc(O)cc2)cn1.Cn1cc(C=O)cn1.Nc1ccc(O)cc1
InChIInChI=1S/C11H11N3O.C6H7NO.C5H6N2O.C2H6O/c1-14-8-9(7-13-14)6-12-10-2-4-11(15)5-3-10;7-5-1-3-6(8)4-2-5;1-7-3-5(4-8)2-6-7;1-2-3/h2-8,15H,1H3;1-4,8H,7H2;2-4H,1H3;3H,2H2,1H3/b12-6+;;;
InChIKeyNRTXBTVFHQIMDG-GYQWYHFPSA-N
XLogP3.08
TPSA151.78 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds3
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500466.54
LogP ≤ 53.08
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_no_alk(40)', 'substructure': 'N/A'}, {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'hydroquinone', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-aminophenol;ethanol;1-methylpyrazole-4-carbaldehyde;4-[(1-methylpyrazol-4-yl)methylideneamino]phenol?
The IUPAC name of 4-aminophenol;ethanol;1-methylpyrazole-4-carbaldehyde;4-[(1-methylpyrazol-4-yl)methylideneamino]phenol (CID 163816485) is 4-aminophenol;ethanol;1-methylpyrazole-4-carbaldehyde;4-[(1-methylpyrazol-4-yl)methylideneamino]phenol.
What is the SMILES notation for 4-aminophenol;ethanol;1-methylpyrazole-4-carbaldehyde;4-[(1-methylpyrazol-4-yl)methylideneamino]phenol?
The canonical SMILES for 4-aminophenol;ethanol;1-methylpyrazole-4-carbaldehyde;4-[(1-methylpyrazol-4-yl)methylideneamino]phenol is CCO.Cn1cc(/C=N/c2ccc(O)cc2)cn1.Cn1cc(C=O)cn1.Nc1ccc(O)cc1.
What is the InChIKey of 4-aminophenol;ethanol;1-methylpyrazole-4-carbaldehyde;4-[(1-methylpyrazol-4-yl)methylideneamino]phenol?
The InChIKey is NRTXBTVFHQIMDG-GYQWYHFPSA-N. The full InChI is InChI=1S/C11H11N3O.C6H7NO.C5H6N2O.C2H6O/c1-14-8-9(7-13-14)6-12-10-2-4-11(15)5-3-10;7-5-1-3-6(8)4-2-5;1-7-3-5(4-8)2-6-7;1-2-3/h2-8,15H,1H3;1-4,8H,7H2;2-4H,1H3;3H,2H2,1H3/b12-6+;;;.
What are the key properties of 4-aminophenol;ethanol;1-methylpyrazole-4-carbaldehyde;4-[(1-methylpyrazol-4-yl)methylideneamino]phenol?
4-aminophenol;ethanol;1-methylpyrazole-4-carbaldehyde;4-[(1-methylpyrazol-4-yl)methylideneamino]phenol has a molecular weight of 466.54 g/mol, XLogP of 3.08, 3 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 4-aminophenol;ethanol;1-methylpyrazole-4-carbaldehyde;4-[(1-methylpyrazol-4-yl)methylideneamino]phenol is sourced from PubChem (CID 163816485), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).