N-[(Z)-(2-hydroxynaphthalen-1-yl)methylideneamino]-2-[(4R)-3-methyl-5-oxo-1,4-dihydropyrazol-4-yl]acetamide

C17H16N4O3 — CID 136815433

IUPACN-[(Z)-(2-hydroxynaphthalen-1-yl)methylideneamino]-2-[(4R)-3-methyl-5-oxo-1,4-dihydropyrazol-4-yl]acetamide
SMILESCC1=NNC(=O)[C@@H]1CC(=O)N/N=C\c1c(O)ccc2ccccc12
InChIInChI=1S/C17H16N4O3/c1-10-13(17(24)21-19-10)8-16(23)20-18-9-14-12-5-3-2-4-11(12)6-7-15(14)22/h2-7,9,13,22H,8H2,1H3,(H,20,23)(H,21,24)/b18-9-/t13-/m1/s1
InChIKeyKUUYUJDYPSLIKL-ODGFMFMFSA-N
MW324.34 g/mol
LogP1.51
Rot. Bonds4

About N-[(Z)-(2-hydroxynaphthalen-1-yl)methylideneamino]-2-[(4R)-3-methyl-5-oxo-1,4-dihydropyrazol-4-yl]acetamide

N-[(Z)-(2-hydroxynaphthalen-1-yl)methylideneamino]-2-[(4R)-3-methyl-5-oxo-1,4-dihydropyrazol-4-yl]acetamide (PubChem CID 136815433) has the molecular formula C17H16N4O3 and a molecular weight of 324.34 g/mol. Its IUPAC name is N-[(Z)-(2-hydroxynaphthalen-1-yl)methylideneamino]-2-[(4R)-3-methyl-5-oxo-1,4-dihydropyrazol-4-yl]acetamide.

Molecular Properties

Compound NameN-[(Z)-(2-hydroxynaphthalen-1-yl)methylideneamino]-2-[(4R)-3-methyl-5-oxo-1,4-dihydropyrazol-4-yl]acetamide
PubChem CID136815433
Molecular FormulaC17H16N4O3
Molecular Weight324.34 g/mol
Exact Mass324.12
IUPAC NameN-[(Z)-(2-hydroxynaphthalen-1-yl)methylideneamino]-2-[(4R)-3-methyl-5-oxo-1,4-dihydropyrazol-4-yl]acetamide
SMILESCC1=NNC(=O)[C@@H]1CC(=O)N/N=C\c1c(O)ccc2ccccc12
InChIInChI=1S/C17H16N4O3/c1-10-13(17(24)21-19-10)8-16(23)20-18-9-14-12-5-3-2-4-11(12)6-7-15(14)22/h2-7,9,13,22H,8H2,1H3,(H,20,23)(H,21,24)/b18-9-/t13-/m1/s1
InChIKeyKUUYUJDYPSLIKL-ODGFMFMFSA-N
XLogP1.51
TPSA103.15 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.34
LogP ≤ 51.51
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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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Related Compounds

N-[(E)-(2-hydroxynaphthalen-1-yl)methylideneamino]propanamide
CID 172961658
N,N'-bis[(E)-(2-hydroxynaphthalen-1-yl)methylideneamino]propanediamide
CID 135615439
N-[(Z)-(2-chloro-6-fluorophenyl)methylideneamino]-2-[(4S)-3-methyl-5-oxo-1,4-dihydropyrazol-4-yl]acetamide
CID 5405360
N-[(Z)-(3-ethoxy-4-hydroxyphenyl)methylideneamino]-2-[(4R)-3-methyl-5-oxo-1,4-dihydropyrazol-4-yl]acetamide
CID 136803648
N-[(Z)-(4-bromophenyl)methylideneamino]-2-[(4S)-3-methyl-5-oxo-1,4-dihydropyrazol-4-yl]acetamide
CID 5415045
N,N'-bis[(E)-(2-hydroxynaphthalen-1-yl)methylideneamino]hexanediamide
CID 135616078
N-[(Z)-(3-bromophenyl)methylideneamino]-2-[(4R)-3-methyl-5-oxo-1,4-dihydropyrazol-4-yl]acetamide
CID 5405345
N,N'-bis[(2-hydroxynaphthalen-1-yl)methylideneamino]heptanediamide
CID 3500050
1,3-bis[(Z)-(2-hydroxynaphthalen-1-yl)methylideneamino]urea
CID 136829549
1,3-bis[(E)-(2-hydroxynaphthalen-1-yl)methylideneamino]urea
CID 135533440
N-[(E)-(2-hydroxynaphthalen-1-yl)methylideneamino]-2-[2-[(2E)-2-[(2-hydroxynaphthalen-1-yl)methylidene]hydrazinyl]-2-oxoethoxy]acetamide
CID 135491092
N-[(2-hydroxynaphthalen-1-yl)methylideneamino]dodecanamide
CID 5068789

Frequently Asked Questions

What is the IUPAC name of N-[(Z)-(2-hydroxynaphthalen-1-yl)methylideneamino]-2-[(4R)-3-methyl-5-oxo-1,4-dihydropyrazol-4-yl]acetamide?
The IUPAC name of N-[(Z)-(2-hydroxynaphthalen-1-yl)methylideneamino]-2-[(4R)-3-methyl-5-oxo-1,4-dihydropyrazol-4-yl]acetamide (CID 136815433) is N-[(Z)-(2-hydroxynaphthalen-1-yl)methylideneamino]-2-[(4R)-3-methyl-5-oxo-1,4-dihydropyrazol-4-yl]acetamide.
What is the SMILES notation for N-[(Z)-(2-hydroxynaphthalen-1-yl)methylideneamino]-2-[(4R)-3-methyl-5-oxo-1,4-dihydropyrazol-4-yl]acetamide?
The canonical SMILES for N-[(Z)-(2-hydroxynaphthalen-1-yl)methylideneamino]-2-[(4R)-3-methyl-5-oxo-1,4-dihydropyrazol-4-yl]acetamide is CC1=NNC(=O)[C@@H]1CC(=O)N/N=C\c1c(O)ccc2ccccc12.
What is the InChIKey of N-[(Z)-(2-hydroxynaphthalen-1-yl)methylideneamino]-2-[(4R)-3-methyl-5-oxo-1,4-dihydropyrazol-4-yl]acetamide?
The InChIKey is KUUYUJDYPSLIKL-ODGFMFMFSA-N. The full InChI is InChI=1S/C17H16N4O3/c1-10-13(17(24)21-19-10)8-16(23)20-18-9-14-12-5-3-2-4-11(12)6-7-15(14)22/h2-7,9,13,22H,8H2,1H3,(H,20,23)(H,21,24)/b18-9-/t13-/m1/s1.
What are the key properties of N-[(Z)-(2-hydroxynaphthalen-1-yl)methylideneamino]-2-[(4R)-3-methyl-5-oxo-1,4-dihydropyrazol-4-yl]acetamide?
N-[(Z)-(2-hydroxynaphthalen-1-yl)methylideneamino]-2-[(4R)-3-methyl-5-oxo-1,4-dihydropyrazol-4-yl]acetamide has a molecular weight of 324.34 g/mol, XLogP of 1.51, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(Z)-(2-hydroxynaphthalen-1-yl)methylideneamino]-2-[(4R)-3-methyl-5-oxo-1,4-dihydropyrazol-4-yl]acetamide is sourced from PubChem (CID 136815433), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).