4-[(3-hydroxyphenyl)methylideneamino]-1,5-dimethyl-2-phenylpyrazol-3-one

C18H17N3O2 — CID 722753

IUPAC4-[(3-hydroxyphenyl)methylideneamino]-1,5-dimethyl-2-phenylpyrazol-3-one
SMILESCc1c(/N=C/c2cccc(O)c2)c(=O)n(-c2ccccc2)n1C
InChIInChI=1S/C18H17N3O2/c1-13-17(19-12-14-7-6-10-16(22)11-14)18(23)21(20(13)2)15-8-4-3-5-9-15/h3-12,22H,1-2H3/b19-12+
InChIKeyLQWYTLPIDWQFIQ-XDHOZWIPSA-N
MW307.35 g/mol
LogP2.94
Rot. Bonds3

About 4-[(3-hydroxyphenyl)methylideneamino]-1,5-dimethyl-2-phenylpyrazol-3-one

4-[(3-hydroxyphenyl)methylideneamino]-1,5-dimethyl-2-phenylpyrazol-3-one (PubChem CID 722753) has the molecular formula C18H17N3O2 and a molecular weight of 307.35 g/mol. Its IUPAC name is 4-[(3-hydroxyphenyl)methylideneamino]-1,5-dimethyl-2-phenylpyrazol-3-one.

Molecular Properties

Compound Name4-[(3-hydroxyphenyl)methylideneamino]-1,5-dimethyl-2-phenylpyrazol-3-one
PubChem CID722753
Molecular FormulaC18H17N3O2
Molecular Weight307.35 g/mol
Exact Mass307.13
IUPAC Name4-[(3-hydroxyphenyl)methylideneamino]-1,5-dimethyl-2-phenylpyrazol-3-one
SMILESCc1c(/N=C/c2cccc(O)c2)c(=O)n(-c2ccccc2)n1C
InChIInChI=1S/C18H17N3O2/c1-13-17(19-12-14-7-6-10-16(22)11-14)18(23)21(20(13)2)15-8-4-3-5-9-15/h3-12,22H,1-2H3/b19-12+
InChIKeyLQWYTLPIDWQFIQ-XDHOZWIPSA-N
XLogP2.94
TPSA59.52 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.35
LogP ≤ 52.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[(3-hydroxyphenyl)methylideneamino]-1,5-dimethyl-2-phenylpyrazol-3-one?
The IUPAC name of 4-[(3-hydroxyphenyl)methylideneamino]-1,5-dimethyl-2-phenylpyrazol-3-one (CID 722753) is 4-[(3-hydroxyphenyl)methylideneamino]-1,5-dimethyl-2-phenylpyrazol-3-one.
What is the SMILES notation for 4-[(3-hydroxyphenyl)methylideneamino]-1,5-dimethyl-2-phenylpyrazol-3-one?
The canonical SMILES for 4-[(3-hydroxyphenyl)methylideneamino]-1,5-dimethyl-2-phenylpyrazol-3-one is Cc1c(/N=C/c2cccc(O)c2)c(=O)n(-c2ccccc2)n1C.
What is the InChIKey of 4-[(3-hydroxyphenyl)methylideneamino]-1,5-dimethyl-2-phenylpyrazol-3-one?
The InChIKey is LQWYTLPIDWQFIQ-XDHOZWIPSA-N. The full InChI is InChI=1S/C18H17N3O2/c1-13-17(19-12-14-7-6-10-16(22)11-14)18(23)21(20(13)2)15-8-4-3-5-9-15/h3-12,22H,1-2H3/b19-12+.
What are the key properties of 4-[(3-hydroxyphenyl)methylideneamino]-1,5-dimethyl-2-phenylpyrazol-3-one?
4-[(3-hydroxyphenyl)methylideneamino]-1,5-dimethyl-2-phenylpyrazol-3-one has a molecular weight of 307.35 g/mol, XLogP of 2.94, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3-hydroxyphenyl)methylideneamino]-1,5-dimethyl-2-phenylpyrazol-3-one is sourced from PubChem (CID 722753), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).