N-[(Z)-(5-methyl-2-naphthalen-1-yl-3-oxo-1H-pyrazol-4-yl)methylideneamino]adamantane-1-carboxamide

C26H28N4O2 — CID 135781922

IUPACN-[(Z)-(5-methyl-2-naphthalen-1-yl-3-oxo-1H-pyrazol-4-yl)methylideneamino]adamantane-1-carboxamide
SMILESCc1[nH]n(-c2cccc3ccccc23)c(=O)c1/C=N\NC(=O)C12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C26H28N4O2/c1-16-22(24(31)30(29-16)23-8-4-6-20-5-2-3-7-21(20)23)15-27-28-25(32)26-12-17-9-18(13-26)11-19(10-17)14-26/h2-8,15,17-19,29H,9-14H2,1H3,(H,28,32)/b27-15-
InChIKeyVSTAHADWWZUARX-DICXZTSXSA-N
MW428.54 g/mol
LogP4.29
Rot. Bonds4

About N-[(Z)-(5-methyl-2-naphthalen-1-yl-3-oxo-1H-pyrazol-4-yl)methylideneamino]adamantane-1-carboxamide

N-[(Z)-(5-methyl-2-naphthalen-1-yl-3-oxo-1H-pyrazol-4-yl)methylideneamino]adamantane-1-carboxamide (PubChem CID 135781922) has the molecular formula C26H28N4O2 and a molecular weight of 428.54 g/mol. Its IUPAC name is N-[(Z)-(5-methyl-2-naphthalen-1-yl-3-oxo-1H-pyrazol-4-yl)methylideneamino]adamantane-1-carboxamide.

Molecular Properties

Compound NameN-[(Z)-(5-methyl-2-naphthalen-1-yl-3-oxo-1H-pyrazol-4-yl)methylideneamino]adamantane-1-carboxamide
PubChem CID135781922
Molecular FormulaC26H28N4O2
Molecular Weight428.54 g/mol
Exact Mass428.22
IUPAC NameN-[(Z)-(5-methyl-2-naphthalen-1-yl-3-oxo-1H-pyrazol-4-yl)methylideneamino]adamantane-1-carboxamide
SMILESCc1[nH]n(-c2cccc3ccccc23)c(=O)c1/C=N\NC(=O)C12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C26H28N4O2/c1-16-22(24(31)30(29-16)23-8-4-6-20-5-2-3-7-21(20)23)15-27-28-25(32)26-12-17-9-18(13-26)11-19(10-17)14-26/h2-8,15,17-19,29H,9-14H2,1H3,(H,28,32)/b27-15-
InChIKeyVSTAHADWWZUARX-DICXZTSXSA-N
XLogP4.29
TPSA79.25 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.54
LogP ≤ 54.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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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Related Compounds

N-[(Z)-[2-(4-fluorophenyl)-5-methyl-3-oxo-1H-pyrazol-4-yl]methylideneamino]adamantane-1-carboxamide
CID 135781920
N-[(Z)-[2-(4-chlorophenyl)-5-methyl-3-oxo-1H-pyrazol-4-yl]methylideneamino]adamantane-1-carboxamide
CID 135781921
N-[[2-(3,4-dimethylphenyl)-5-methyl-3-oxo-1H-pyrazol-4-yl]methylideneamino]adamantane-1-carboxamide
CID 136854041
(3S,6S)-N-[(E)-(2-hydroxynaphthalen-1-yl)methylideneamino]tricyclo[4.3.1.13,8]undecane-1-carboxamide
CID 135851423
N-[[3-hydroxy-2-(4-methoxyphenyl)-1-oxoisoquinolin-4-yl]methylideneamino]adamantane-1-carboxamide
CID 5237891
N-[(5-methyl-3-oxo-2-phenyl-1H-pyrazol-4-yl)methylideneamino]naphthalene-1-carboxamide
CID 4124264
N-[(E)-(5-methyl-3-oxo-2-phenyl-1H-pyrazol-4-yl)methylideneamino]-2-naphthalen-1-ylacetamide
CID 135536611
N-[(E)-(2-benzyl-3-hydroxy-1-oxoisoquinolin-4-yl)methylideneamino]adamantane-1-carboxamide
CID 135691196
N-[(6-hydroxy-2,4-dioxo-1-phenylpyrimidin-5-yl)methylideneamino]adamantane-1-carboxamide
CID 3119719
N-(benzylideneamino)adamantane-1-carboxamide
CID 2837531
(3R,5S)-N-[(E)-(2-hydroxynaphthalen-1-yl)methylideneamino]-3,5-dimethyladamantane-1-carboxamide
CID 135708248
N-[(Z)-(2-hydroxyphenyl)methylideneamino]adamantane-1-carboxamide
CID 136705004

Frequently Asked Questions

What is the IUPAC name of N-[(Z)-(5-methyl-2-naphthalen-1-yl-3-oxo-1H-pyrazol-4-yl)methylideneamino]adamantane-1-carboxamide?
The IUPAC name of N-[(Z)-(5-methyl-2-naphthalen-1-yl-3-oxo-1H-pyrazol-4-yl)methylideneamino]adamantane-1-carboxamide (CID 135781922) is N-[(Z)-(5-methyl-2-naphthalen-1-yl-3-oxo-1H-pyrazol-4-yl)methylideneamino]adamantane-1-carboxamide.
What is the SMILES notation for N-[(Z)-(5-methyl-2-naphthalen-1-yl-3-oxo-1H-pyrazol-4-yl)methylideneamino]adamantane-1-carboxamide?
The canonical SMILES for N-[(Z)-(5-methyl-2-naphthalen-1-yl-3-oxo-1H-pyrazol-4-yl)methylideneamino]adamantane-1-carboxamide is Cc1[nH]n(-c2cccc3ccccc23)c(=O)c1/C=N\NC(=O)C12CC3CC(CC(C3)C1)C2.
What is the InChIKey of N-[(Z)-(5-methyl-2-naphthalen-1-yl-3-oxo-1H-pyrazol-4-yl)methylideneamino]adamantane-1-carboxamide?
The InChIKey is VSTAHADWWZUARX-DICXZTSXSA-N. The full InChI is InChI=1S/C26H28N4O2/c1-16-22(24(31)30(29-16)23-8-4-6-20-5-2-3-7-21(20)23)15-27-28-25(32)26-12-17-9-18(13-26)11-19(10-17)14-26/h2-8,15,17-19,29H,9-14H2,1H3,(H,28,32)/b27-15-.
What are the key properties of N-[(Z)-(5-methyl-2-naphthalen-1-yl-3-oxo-1H-pyrazol-4-yl)methylideneamino]adamantane-1-carboxamide?
N-[(Z)-(5-methyl-2-naphthalen-1-yl-3-oxo-1H-pyrazol-4-yl)methylideneamino]adamantane-1-carboxamide has a molecular weight of 428.54 g/mol, XLogP of 4.29, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(Z)-(5-methyl-2-naphthalen-1-yl-3-oxo-1H-pyrazol-4-yl)methylideneamino]adamantane-1-carboxamide is sourced from PubChem (CID 135781922), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).