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

C24H30N4O2 — CID 136854041

IUPACN-[[2-(3,4-dimethylphenyl)-5-methyl-3-oxo-1H-pyrazol-4-yl]methylideneamino]adamantane-1-carboxamide
SMILESCc1ccc(-n2[nH]c(C)c(C=NNC(=O)C34CC5CC(CC(C5)C3)C4)c2=O)cc1C
InChIInChI=1S/C24H30N4O2/c1-14-4-5-20(6-15(14)2)28-22(29)21(16(3)27-28)13-25-26-23(30)24-10-17-7-18(11-24)9-19(8-17)12-24/h4-6,13,17-19,27H,7-12H2,1-3H3,(H,26,30)
InChIKeyNOULVFNXZLSGMX-UHFFFAOYSA-N
MW406.53 g/mol
LogP3.76
Rot. Bonds4

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

N-[[2-(3,4-dimethylphenyl)-5-methyl-3-oxo-1H-pyrazol-4-yl]methylideneamino]adamantane-1-carboxamide (PubChem CID 136854041) has the molecular formula C24H30N4O2 and a molecular weight of 406.53 g/mol. Its IUPAC name is N-[[2-(3,4-dimethylphenyl)-5-methyl-3-oxo-1H-pyrazol-4-yl]methylideneamino]adamantane-1-carboxamide.

Molecular Properties

Compound NameN-[[2-(3,4-dimethylphenyl)-5-methyl-3-oxo-1H-pyrazol-4-yl]methylideneamino]adamantane-1-carboxamide
PubChem CID136854041
Molecular FormulaC24H30N4O2
Molecular Weight406.53 g/mol
Exact Mass406.24
IUPAC NameN-[[2-(3,4-dimethylphenyl)-5-methyl-3-oxo-1H-pyrazol-4-yl]methylideneamino]adamantane-1-carboxamide
SMILESCc1ccc(-n2[nH]c(C)c(C=NNC(=O)C34CC5CC(CC(C5)C3)C4)c2=O)cc1C
InChIInChI=1S/C24H30N4O2/c1-14-4-5-20(6-15(14)2)28-22(29)21(16(3)27-28)13-25-26-23(30)24-10-17-7-18(11-24)9-19(8-17)12-24/h4-6,13,17-19,27H,7-12H2,1-3H3,(H,26,30)
InChIKeyNOULVFNXZLSGMX-UHFFFAOYSA-N
XLogP3.76
TPSA79.25 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.53
LogP ≤ 53.76
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-[(Z)-(5-methyl-2-naphthalen-1-yl-3-oxo-1H-pyrazol-4-yl)methylideneamino]adamantane-1-carboxamide
CID 135781922
N-[[2-(3,4-dimethylphenyl)-5-methyl-3-oxo-1H-pyrazol-4-yl]methylideneamino]-4-hydroxybenzamide
CID 4115295
5-[[2-(3,4-dimethylphenyl)-5-methyl-3-oxo-1H-pyrazol-4-yl]methylideneamino]-1,3,3a,4,5,6,7,7a-octahydrobenzimidazol-2-one
CID 137263766
N-[[3-hydroxy-2-(4-methoxyphenyl)-1-oxoisoquinolin-4-yl]methylideneamino]adamantane-1-carboxamide
CID 5237891
4-[(2,3-dichlorophenyl)iminomethyl]-2-(3,4-dimethylphenyl)-5-methyl-1H-pyrazol-3-one
CID 1221011
N-[(6-hydroxy-2,4-dioxo-1-phenylpyrimidin-5-yl)methylideneamino]adamantane-1-carboxamide
CID 3119719
N-(benzylideneamino)adamantane-1-carboxamide
CID 2837531
N-(4-bromophenyl)-4-[[2-(3,4-dimethylphenyl)-5-methyl-3-oxo-1H-pyrazol-4-yl]methylideneamino]benzenesulfonamide
CID 4091942
methyl 5-[[2-[4-(1-adamantyl)phenyl]-5-methyl-3-oxo-1H-pyrazol-4-yl]methylideneamino]-2-chlorobenzoate
CID 137074562
5-[[2-(3,4-dimethylphenyl)-5-methyl-3-oxo-1H-pyrazol-4-yl]methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione
CID 4178331

Frequently Asked Questions

What is the IUPAC name of N-[[2-(3,4-dimethylphenyl)-5-methyl-3-oxo-1H-pyrazol-4-yl]methylideneamino]adamantane-1-carboxamide?
The IUPAC name of N-[[2-(3,4-dimethylphenyl)-5-methyl-3-oxo-1H-pyrazol-4-yl]methylideneamino]adamantane-1-carboxamide (CID 136854041) is N-[[2-(3,4-dimethylphenyl)-5-methyl-3-oxo-1H-pyrazol-4-yl]methylideneamino]adamantane-1-carboxamide.
What is the SMILES notation for N-[[2-(3,4-dimethylphenyl)-5-methyl-3-oxo-1H-pyrazol-4-yl]methylideneamino]adamantane-1-carboxamide?
The canonical SMILES for N-[[2-(3,4-dimethylphenyl)-5-methyl-3-oxo-1H-pyrazol-4-yl]methylideneamino]adamantane-1-carboxamide is Cc1ccc(-n2[nH]c(C)c(C=NNC(=O)C34CC5CC(CC(C5)C3)C4)c2=O)cc1C.
What is the InChIKey of N-[[2-(3,4-dimethylphenyl)-5-methyl-3-oxo-1H-pyrazol-4-yl]methylideneamino]adamantane-1-carboxamide?
The InChIKey is NOULVFNXZLSGMX-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H30N4O2/c1-14-4-5-20(6-15(14)2)28-22(29)21(16(3)27-28)13-25-26-23(30)24-10-17-7-18(11-24)9-19(8-17)12-24/h4-6,13,17-19,27H,7-12H2,1-3H3,(H,26,30).
What are the key properties of N-[[2-(3,4-dimethylphenyl)-5-methyl-3-oxo-1H-pyrazol-4-yl]methylideneamino]adamantane-1-carboxamide?
N-[[2-(3,4-dimethylphenyl)-5-methyl-3-oxo-1H-pyrazol-4-yl]methylideneamino]adamantane-1-carboxamide has a molecular weight of 406.53 g/mol, XLogP of 3.76, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[2-(3,4-dimethylphenyl)-5-methyl-3-oxo-1H-pyrazol-4-yl]methylideneamino]adamantane-1-carboxamide is sourced from PubChem (CID 136854041), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).