N-[(E)-(2-hydroxynaphthalen-1-yl)methylideneamino]-2-(5-oxo-1,2-dihydropyrazol-3-yl)acetamide

C16H14N4O3 — CID 135630055

IUPACN-[(E)-(2-hydroxynaphthalen-1-yl)methylideneamino]-2-(5-oxo-1,2-dihydropyrazol-3-yl)acetamide
SMILESO=C(Cc1cc(=O)[nH][nH]1)N/N=C/c1c(O)ccc2ccccc12
InChIInChI=1S/C16H14N4O3/c21-14-6-5-10-3-1-2-4-12(10)13(14)9-17-19-15(22)7-11-8-16(23)20-18-11/h1-6,8-9,21H,7H2,(H,19,22)(H2,18,20,23)/b17-9+
InChIKeyIUICUMOPZWCBCJ-RQZCQDPDSA-N
MW310.31 g/mol
LogP1.25
Rot. Bonds4

About N-[(E)-(2-hydroxynaphthalen-1-yl)methylideneamino]-2-(5-oxo-1,2-dihydropyrazol-3-yl)acetamide

N-[(E)-(2-hydroxynaphthalen-1-yl)methylideneamino]-2-(5-oxo-1,2-dihydropyrazol-3-yl)acetamide (PubChem CID 135630055) has the molecular formula C16H14N4O3 and a molecular weight of 310.31 g/mol. Its IUPAC name is N-[(E)-(2-hydroxynaphthalen-1-yl)methylideneamino]-2-(5-oxo-1,2-dihydropyrazol-3-yl)acetamide.

Molecular Properties

Compound NameN-[(E)-(2-hydroxynaphthalen-1-yl)methylideneamino]-2-(5-oxo-1,2-dihydropyrazol-3-yl)acetamide
PubChem CID135630055
Molecular FormulaC16H14N4O3
Molecular Weight310.31 g/mol
Exact Mass310.11
IUPAC NameN-[(E)-(2-hydroxynaphthalen-1-yl)methylideneamino]-2-(5-oxo-1,2-dihydropyrazol-3-yl)acetamide
SMILESO=C(Cc1cc(=O)[nH][nH]1)N/N=C/c1c(O)ccc2ccccc12
InChIInChI=1S/C16H14N4O3/c21-14-6-5-10-3-1-2-4-12(10)13(14)9-17-19-15(22)7-11-8-16(23)20-18-11/h1-6,8-9,21H,7H2,(H,19,22)(H2,18,20,23)/b17-9+
InChIKeyIUICUMOPZWCBCJ-RQZCQDPDSA-N
XLogP1.25
TPSA110.34 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.31
LogP ≤ 51.25
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hzone_phenol_A(479)', 'substructure': 'N/A'}, {'alert_name': 'imine_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 N-[(E)-(2-hydroxynaphthalen-1-yl)methylideneamino]-2-(5-oxo-1,2-dihydropyrazol-3-yl)acetamide?
The IUPAC name of N-[(E)-(2-hydroxynaphthalen-1-yl)methylideneamino]-2-(5-oxo-1,2-dihydropyrazol-3-yl)acetamide (CID 135630055) is N-[(E)-(2-hydroxynaphthalen-1-yl)methylideneamino]-2-(5-oxo-1,2-dihydropyrazol-3-yl)acetamide.
What is the SMILES notation for N-[(E)-(2-hydroxynaphthalen-1-yl)methylideneamino]-2-(5-oxo-1,2-dihydropyrazol-3-yl)acetamide?
The canonical SMILES for N-[(E)-(2-hydroxynaphthalen-1-yl)methylideneamino]-2-(5-oxo-1,2-dihydropyrazol-3-yl)acetamide is O=C(Cc1cc(=O)[nH][nH]1)N/N=C/c1c(O)ccc2ccccc12.
What is the InChIKey of N-[(E)-(2-hydroxynaphthalen-1-yl)methylideneamino]-2-(5-oxo-1,2-dihydropyrazol-3-yl)acetamide?
The InChIKey is IUICUMOPZWCBCJ-RQZCQDPDSA-N. The full InChI is InChI=1S/C16H14N4O3/c21-14-6-5-10-3-1-2-4-12(10)13(14)9-17-19-15(22)7-11-8-16(23)20-18-11/h1-6,8-9,21H,7H2,(H,19,22)(H2,18,20,23)/b17-9+.
What are the key properties of N-[(E)-(2-hydroxynaphthalen-1-yl)methylideneamino]-2-(5-oxo-1,2-dihydropyrazol-3-yl)acetamide?
N-[(E)-(2-hydroxynaphthalen-1-yl)methylideneamino]-2-(5-oxo-1,2-dihydropyrazol-3-yl)acetamide has a molecular weight of 310.31 g/mol, XLogP of 1.25, 4 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(E)-(2-hydroxynaphthalen-1-yl)methylideneamino]-2-(5-oxo-1,2-dihydropyrazol-3-yl)acetamide is sourced from PubChem (CID 135630055), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).