5-(1-adamantyl)-N-[(Z)-(2-hydroxy-3-prop-2-enylphenyl)methylideneamino]-1H-pyrazole-3-carboxamide

C24H28N4O2 — CID 136820396

IUPAC5-(1-adamantyl)-N-[(Z)-(2-hydroxy-3-prop-2-enylphenyl)methylideneamino]-1H-pyrazole-3-carboxamide
SMILESC=CCc1cccc(/C=N\NC(=O)c2cc(C34CC5CC(CC(C5)C3)C4)[nH]n2)c1O
InChIInChI=1S/C24H28N4O2/c1-2-4-18-5-3-6-19(22(18)29)14-25-28-23(30)20-10-21(27-26-20)24-11-15-7-16(12-24)9-17(8-15)13-24/h2-3,5-6,10,14-17,29H,1,4,7-9,11-13H2,(H,26,27)(H,28,30)/b25-14-
InChIKeyXSDQXNWHJAQXHP-QFEZKATASA-N
MW404.51 g/mol
LogP4.08
Rot. Bonds6

About 5-(1-adamantyl)-N-[(Z)-(2-hydroxy-3-prop-2-enylphenyl)methylideneamino]-1H-pyrazole-3-carboxamide

5-(1-adamantyl)-N-[(Z)-(2-hydroxy-3-prop-2-enylphenyl)methylideneamino]-1H-pyrazole-3-carboxamide (PubChem CID 136820396) has the molecular formula C24H28N4O2 and a molecular weight of 404.51 g/mol. Its IUPAC name is 5-(1-adamantyl)-N-[(Z)-(2-hydroxy-3-prop-2-enylphenyl)methylideneamino]-1H-pyrazole-3-carboxamide.

Molecular Properties

Compound Name5-(1-adamantyl)-N-[(Z)-(2-hydroxy-3-prop-2-enylphenyl)methylideneamino]-1H-pyrazole-3-carboxamide
PubChem CID136820396
Molecular FormulaC24H28N4O2
Molecular Weight404.51 g/mol
Exact Mass404.22
IUPAC Name5-(1-adamantyl)-N-[(Z)-(2-hydroxy-3-prop-2-enylphenyl)methylideneamino]-1H-pyrazole-3-carboxamide
SMILESC=CCc1cccc(/C=N\NC(=O)c2cc(C34CC5CC(CC(C5)C3)C4)[nH]n2)c1O
InChIInChI=1S/C24H28N4O2/c1-2-4-18-5-3-6-19(22(18)29)14-25-28-23(30)20-10-21(27-26-20)24-11-15-7-16(12-24)9-17(8-15)13-24/h2-3,5-6,10,14-17,29H,1,4,7-9,11-13H2,(H,26,27)(H,28,30)/b25-14-
InChIKeyXSDQXNWHJAQXHP-QFEZKATASA-N
XLogP4.08
TPSA90.37 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.51
LogP ≤ 54.08
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hzone_phenol_A(479)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

5-(1-adamantyl)-N-[(E)-(2-hydroxy-3-prop-2-enylphenyl)methylideneamino]-1H-pyrazole-3-carboxamide
CID 135457635
5-(1-adamantyl)-N-(pyridin-4-ylmethylideneamino)-1H-pyrazole-3-carboxamide
CID 2868025
5-(1-adamantyl)-N-[(Z)-(2,4,5-trimethoxyphenyl)methylideneamino]-1H-pyrazole-3-carboxamide
CID 6061722
4-bromo-N-[(E)-(2-hydroxy-3-prop-2-enylphenyl)methylideneamino]-1H-pyrazole-5-carboxamide
CID 135514316
4-bromo-N-[(2-hydroxy-3-prop-2-enylphenyl)methylideneamino]-1H-pyrazole-5-carboxamide
CID 600326
5-(1-adamantyl)-N-[[(E)-3-phenylprop-2-enylidene]amino]-1H-pyrazole-3-carboxamide
CID 124866632
N-[(Z)-(2-hydroxy-3-prop-2-enylphenyl)methylideneamino]-1-methylpyrazole-3-carboxamide
CID 136742612
2-hydroxy-N-[(E)-(2-hydroxy-3-prop-2-enylphenyl)methylideneamino]benzamide
CID 135715804
3-(2,4-dichlorophenyl)-N-[(E)-(2-hydroxy-3-prop-2-enylphenyl)methylideneamino]-1H-pyrazole-5-carboxamide
CID 135635871
5-(1-adamantyl)-N-[(2-methyl-3-phenylprop-2-enylidene)amino]-1H-pyrazole-3-carboxamide
CID 2868822
N-[(Z)-(2-hydroxy-3-prop-2-enylphenyl)methylideneamino]naphthalene-1-carboxamide
CID 136663063
5-bromo-2-hydroxy-N-[(2-hydroxy-3-prop-2-enylphenyl)methylideneamino]benzamide
CID 1120113

Frequently Asked Questions

What is the IUPAC name of 5-(1-adamantyl)-N-[(Z)-(2-hydroxy-3-prop-2-enylphenyl)methylideneamino]-1H-pyrazole-3-carboxamide?
The IUPAC name of 5-(1-adamantyl)-N-[(Z)-(2-hydroxy-3-prop-2-enylphenyl)methylideneamino]-1H-pyrazole-3-carboxamide (CID 136820396) is 5-(1-adamantyl)-N-[(Z)-(2-hydroxy-3-prop-2-enylphenyl)methylideneamino]-1H-pyrazole-3-carboxamide.
What is the SMILES notation for 5-(1-adamantyl)-N-[(Z)-(2-hydroxy-3-prop-2-enylphenyl)methylideneamino]-1H-pyrazole-3-carboxamide?
The canonical SMILES for 5-(1-adamantyl)-N-[(Z)-(2-hydroxy-3-prop-2-enylphenyl)methylideneamino]-1H-pyrazole-3-carboxamide is C=CCc1cccc(/C=N\NC(=O)c2cc(C34CC5CC(CC(C5)C3)C4)[nH]n2)c1O.
What is the InChIKey of 5-(1-adamantyl)-N-[(Z)-(2-hydroxy-3-prop-2-enylphenyl)methylideneamino]-1H-pyrazole-3-carboxamide?
The InChIKey is XSDQXNWHJAQXHP-QFEZKATASA-N. The full InChI is InChI=1S/C24H28N4O2/c1-2-4-18-5-3-6-19(22(18)29)14-25-28-23(30)20-10-21(27-26-20)24-11-15-7-16(12-24)9-17(8-15)13-24/h2-3,5-6,10,14-17,29H,1,4,7-9,11-13H2,(H,26,27)(H,28,30)/b25-14-.
What are the key properties of 5-(1-adamantyl)-N-[(Z)-(2-hydroxy-3-prop-2-enylphenyl)methylideneamino]-1H-pyrazole-3-carboxamide?
5-(1-adamantyl)-N-[(Z)-(2-hydroxy-3-prop-2-enylphenyl)methylideneamino]-1H-pyrazole-3-carboxamide has a molecular weight of 404.51 g/mol, XLogP of 4.08, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(1-adamantyl)-N-[(Z)-(2-hydroxy-3-prop-2-enylphenyl)methylideneamino]-1H-pyrazole-3-carboxamide is sourced from PubChem (CID 136820396), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).