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

C22H25FN4O2 — CID 135781920

IUPACN-[(Z)-[2-(4-fluorophenyl)-5-methyl-3-oxo-1H-pyrazol-4-yl]methylideneamino]adamantane-1-carboxamide
SMILESCc1[nH]n(-c2ccc(F)cc2)c(=O)c1/C=N\NC(=O)C12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C22H25FN4O2/c1-13-19(20(28)27(26-13)18-4-2-17(23)3-5-18)12-24-25-21(29)22-9-14-6-15(10-22)8-16(7-14)11-22/h2-5,12,14-16,26H,6-11H2,1H3,(H,25,29)/b24-12-
InChIKeyVXPNBKCIQYXUOX-MSXFZWOLSA-N
MW396.47 g/mol
LogP3.28
Rot. Bonds4

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

N-[(Z)-[2-(4-fluorophenyl)-5-methyl-3-oxo-1H-pyrazol-4-yl]methylideneamino]adamantane-1-carboxamide (PubChem CID 135781920) has the molecular formula C22H25FN4O2 and a molecular weight of 396.47 g/mol. Its IUPAC name is N-[(Z)-[2-(4-fluorophenyl)-5-methyl-3-oxo-1H-pyrazol-4-yl]methylideneamino]adamantane-1-carboxamide.

Molecular Properties

Compound NameN-[(Z)-[2-(4-fluorophenyl)-5-methyl-3-oxo-1H-pyrazol-4-yl]methylideneamino]adamantane-1-carboxamide
PubChem CID135781920
Molecular FormulaC22H25FN4O2
Molecular Weight396.47 g/mol
Exact Mass396.20
IUPAC NameN-[(Z)-[2-(4-fluorophenyl)-5-methyl-3-oxo-1H-pyrazol-4-yl]methylideneamino]adamantane-1-carboxamide
SMILESCc1[nH]n(-c2ccc(F)cc2)c(=O)c1/C=N\NC(=O)C12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C22H25FN4O2/c1-13-19(20(28)27(26-13)18-4-2-17(23)3-5-18)12-24-25-21(29)22-9-14-6-15(10-22)8-16(7-14)11-22/h2-5,12,14-16,26H,6-11H2,1H3,(H,25,29)/b24-12-
InChIKeyVXPNBKCIQYXUOX-MSXFZWOLSA-N
XLogP3.28
TPSA79.25 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.47
LogP ≤ 53.28
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-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
N-[(Z)-(5-methyl-2-naphthalen-1-yl-3-oxo-1H-pyrazol-4-yl)methylideneamino]adamantane-1-carboxamide
CID 135781922
4-fluoro-N-[(E)-(5-methyl-3-oxo-2-phenyl-1H-pyrazol-4-yl)methylideneamino]benzamide
CID 135579257
N-[(E)-[5-methyl-2-(4-methylphenyl)-3-oxo-1H-pyrazol-4-yl]methylideneamino]-4-nitrobenzamide
CID 135417025
N-[(2-chloro-6-fluorophenyl)methylideneamino]adamantane-1-carboxamide
CID 4683119
N-[[3-hydroxy-2-(4-methoxyphenyl)-1-oxoisoquinolin-4-yl]methylideneamino]adamantane-1-carboxamide
CID 5237891
N-[(6-hydroxy-2,4-dioxo-1-phenylpyrimidin-5-yl)methylideneamino]adamantane-1-carboxamide
CID 3119719
4-[(4-fluorophenyl)iminomethyl]-5-methyl-2-(4-methylphenyl)-1H-pyrazol-3-one
CID 711577
1-[[2-[4-(1-adamantyl)phenyl]-5-methyl-3-oxo-1H-pyrazol-4-yl]methylidene]-3-benzylthiourea
CID 137070418
N-[(Z)-(5-methyl-3-oxo-2-phenyl-1H-pyrazol-4-yl)methylideneamino]-4-nitrobenzamide
CID 136728788
N-(benzylideneamino)adamantane-1-carboxamide
CID 2837531

Frequently Asked Questions

What is the IUPAC name of N-[(Z)-[2-(4-fluorophenyl)-5-methyl-3-oxo-1H-pyrazol-4-yl]methylideneamino]adamantane-1-carboxamide?
The IUPAC name of N-[(Z)-[2-(4-fluorophenyl)-5-methyl-3-oxo-1H-pyrazol-4-yl]methylideneamino]adamantane-1-carboxamide (CID 135781920) is N-[(Z)-[2-(4-fluorophenyl)-5-methyl-3-oxo-1H-pyrazol-4-yl]methylideneamino]adamantane-1-carboxamide.
What is the SMILES notation for N-[(Z)-[2-(4-fluorophenyl)-5-methyl-3-oxo-1H-pyrazol-4-yl]methylideneamino]adamantane-1-carboxamide?
The canonical SMILES for N-[(Z)-[2-(4-fluorophenyl)-5-methyl-3-oxo-1H-pyrazol-4-yl]methylideneamino]adamantane-1-carboxamide is Cc1[nH]n(-c2ccc(F)cc2)c(=O)c1/C=N\NC(=O)C12CC3CC(CC(C3)C1)C2.
What is the InChIKey of N-[(Z)-[2-(4-fluorophenyl)-5-methyl-3-oxo-1H-pyrazol-4-yl]methylideneamino]adamantane-1-carboxamide?
The InChIKey is VXPNBKCIQYXUOX-MSXFZWOLSA-N. The full InChI is InChI=1S/C22H25FN4O2/c1-13-19(20(28)27(26-13)18-4-2-17(23)3-5-18)12-24-25-21(29)22-9-14-6-15(10-22)8-16(7-14)11-22/h2-5,12,14-16,26H,6-11H2,1H3,(H,25,29)/b24-12-.
What are the key properties of N-[(Z)-[2-(4-fluorophenyl)-5-methyl-3-oxo-1H-pyrazol-4-yl]methylideneamino]adamantane-1-carboxamide?
N-[(Z)-[2-(4-fluorophenyl)-5-methyl-3-oxo-1H-pyrazol-4-yl]methylideneamino]adamantane-1-carboxamide has a molecular weight of 396.47 g/mol, XLogP of 3.28, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(Z)-[2-(4-fluorophenyl)-5-methyl-3-oxo-1H-pyrazol-4-yl]methylideneamino]adamantane-1-carboxamide is sourced from PubChem (CID 135781920), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).