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

C16H14N4O2 — CID 45105902

IUPACN-[(E)-naphthalen-1-ylmethylideneamino]-2-(5-oxo-1,2-dihydropyrazol-3-yl)acetamide
SMILESO=C(Cc1cc(=O)[nH][nH]1)N/N=C/c1cccc2ccccc12
InChIInChI=1S/C16H14N4O2/c21-15(8-13-9-16(22)20-18-13)19-17-10-12-6-3-5-11-4-1-2-7-14(11)12/h1-7,9-10H,8H2,(H,19,21)(H2,18,20,22)/b17-10+
InChIKeyPJDUKSBRWQYPCT-LICLKQGHSA-N
MW294.31 g/mol
LogP1.55
Rot. Bonds4

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

N-[(E)-naphthalen-1-ylmethylideneamino]-2-(5-oxo-1,2-dihydropyrazol-3-yl)acetamide (PubChem CID 45105902) has the molecular formula C16H14N4O2 and a molecular weight of 294.31 g/mol. Its IUPAC name is N-[(E)-naphthalen-1-ylmethylideneamino]-2-(5-oxo-1,2-dihydropyrazol-3-yl)acetamide.

Molecular Properties

Compound NameN-[(E)-naphthalen-1-ylmethylideneamino]-2-(5-oxo-1,2-dihydropyrazol-3-yl)acetamide
PubChem CID45105902
Molecular FormulaC16H14N4O2
Molecular Weight294.31 g/mol
Exact Mass294.11
IUPAC NameN-[(E)-naphthalen-1-ylmethylideneamino]-2-(5-oxo-1,2-dihydropyrazol-3-yl)acetamide
SMILESO=C(Cc1cc(=O)[nH][nH]1)N/N=C/c1cccc2ccccc12
InChIInChI=1S/C16H14N4O2/c21-15(8-13-9-16(22)20-18-13)19-17-10-12-6-3-5-11-4-1-2-7-14(11)12/h1-7,9-10H,8H2,(H,19,21)(H2,18,20,22)/b17-10+
InChIKeyPJDUKSBRWQYPCT-LICLKQGHSA-N
XLogP1.55
TPSA90.11 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.31
LogP ≤ 51.55
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'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)-naphthalen-1-ylmethylideneamino]-2-(5-oxo-1,2-dihydropyrazol-3-yl)acetamide?
The IUPAC name of N-[(E)-naphthalen-1-ylmethylideneamino]-2-(5-oxo-1,2-dihydropyrazol-3-yl)acetamide (CID 45105902) is N-[(E)-naphthalen-1-ylmethylideneamino]-2-(5-oxo-1,2-dihydropyrazol-3-yl)acetamide.
What is the SMILES notation for N-[(E)-naphthalen-1-ylmethylideneamino]-2-(5-oxo-1,2-dihydropyrazol-3-yl)acetamide?
The canonical SMILES for N-[(E)-naphthalen-1-ylmethylideneamino]-2-(5-oxo-1,2-dihydropyrazol-3-yl)acetamide is O=C(Cc1cc(=O)[nH][nH]1)N/N=C/c1cccc2ccccc12.
What is the InChIKey of N-[(E)-naphthalen-1-ylmethylideneamino]-2-(5-oxo-1,2-dihydropyrazol-3-yl)acetamide?
The InChIKey is PJDUKSBRWQYPCT-LICLKQGHSA-N. The full InChI is InChI=1S/C16H14N4O2/c21-15(8-13-9-16(22)20-18-13)19-17-10-12-6-3-5-11-4-1-2-7-14(11)12/h1-7,9-10H,8H2,(H,19,21)(H2,18,20,22)/b17-10+.
What are the key properties of N-[(E)-naphthalen-1-ylmethylideneamino]-2-(5-oxo-1,2-dihydropyrazol-3-yl)acetamide?
N-[(E)-naphthalen-1-ylmethylideneamino]-2-(5-oxo-1,2-dihydropyrazol-3-yl)acetamide has a molecular weight of 294.31 g/mol, XLogP of 1.55, 4 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(E)-naphthalen-1-ylmethylideneamino]-2-(5-oxo-1,2-dihydropyrazol-3-yl)acetamide is sourced from PubChem (CID 45105902), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).