5-(1-adamantyl)-N-[(E)-(2-hydroxynaphthalen-1-yl)methylideneamino]-1H-pyrazole-3-carboxamide

C25H26N4O2 — CID 135457643

IUPAC5-(1-adamantyl)-N-[(E)-(2-hydroxynaphthalen-1-yl)methylideneamino]-1H-pyrazole-3-carboxamide
SMILESO=C(N/N=C/c1c(O)ccc2ccccc12)c1cc(C23CC4CC(CC(C4)C2)C3)[nH]n1
InChIInChI=1S/C25H26N4O2/c30-22-6-5-18-3-1-2-4-19(18)20(22)14-26-29-24(31)21-10-23(28-27-21)25-11-15-7-16(12-25)9-17(8-15)13-25/h1-6,10,14-17,30H,7-9,11-13H2,(H,27,28)(H,29,31)/b26-14+
InChIKeyRWSRPRGWXIWFGG-VULFUBBASA-N
MW414.51 g/mol
LogP4.50
Rot. Bonds4

About 5-(1-adamantyl)-N-[(E)-(2-hydroxynaphthalen-1-yl)methylideneamino]-1H-pyrazole-3-carboxamide

5-(1-adamantyl)-N-[(E)-(2-hydroxynaphthalen-1-yl)methylideneamino]-1H-pyrazole-3-carboxamide (PubChem CID 135457643) has the molecular formula C25H26N4O2 and a molecular weight of 414.51 g/mol. Its IUPAC name is 5-(1-adamantyl)-N-[(E)-(2-hydroxynaphthalen-1-yl)methylideneamino]-1H-pyrazole-3-carboxamide.

Molecular Properties

Compound Name5-(1-adamantyl)-N-[(E)-(2-hydroxynaphthalen-1-yl)methylideneamino]-1H-pyrazole-3-carboxamide
PubChem CID135457643
Molecular FormulaC25H26N4O2
Molecular Weight414.51 g/mol
Exact Mass414.21
IUPAC Name5-(1-adamantyl)-N-[(E)-(2-hydroxynaphthalen-1-yl)methylideneamino]-1H-pyrazole-3-carboxamide
SMILESO=C(N/N=C/c1c(O)ccc2ccccc12)c1cc(C23CC4CC(CC(C4)C2)C3)[nH]n1
InChIInChI=1S/C25H26N4O2/c30-22-6-5-18-3-1-2-4-19(18)20(22)14-26-29-24(31)21-10-23(28-27-21)25-11-15-7-16(12-25)9-17(8-15)13-25/h1-6,10,14-17,30H,7-9,11-13H2,(H,27,28)(H,29,31)/b26-14+
InChIKeyRWSRPRGWXIWFGG-VULFUBBASA-N
XLogP4.50
TPSA90.37 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.51
LogP ≤ 54.50
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': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N'-[(2-hydroxynaphthalen-1-yl)methylidene]-3-(naphthalen-2-yl)-1H-pyrazole-5-carbohydrazide
CID 135515522
N'-[(E)-(2-methoxynaphthalen-1-yl)methylidene]-3-methyl-1H-pyrazole-5-carbohydrazide
CID 5344275
(E)-N'-((2-hydroxynaphthalen-1-yl)methylene)-1,4,5,6-tetrahydrocyclopenta[c]pyrazole-3-carbohydrazide
CID 135458722
3-(1-adamantyl)-N'-(3-methoxybenzylidene)-1H-pyrazole-5-carbohydrazide
CID 5342857
N'-(5-tert-butyl-2-hydroxybenzylidene)-3-methyl-1H-pyrazole-5-carbohydrazide
CID 135473308
3-(1-adamantyl)-N'-(4-hydroxy-3-methoxybenzylidene)-1H-pyrazole-5-carbohydrazide
CID 135501774
N'-[(Z)-(3,5-DI-Tert-butyl-4-hydroxyphenyl)methylidene]-3-methyl-1H-pyrazole-5-carbohydrazide
CID 135693595
N'-[(E)-(2-ethoxynaphthalen-1-yl)methylidene]-3-methyl-1H-pyrazole-5-carbohydrazide
CID 9556534
N-[(E)-(2-hydroxy-1-naphthyl)methyleneamino]-1H-pyrazole-5-carboxamide
CID 135400494
N'-[(2-hydroxy-1-naphthyl)methylene]-4,5,6,7-tetrahydro-1H-indazole-3-carbohydrazide
CID 135411740
3-(1-adamantyl)-N'-(3-hydroxy-4-methoxybenzylidene)-1H-pyrazole-5-carbohydrazide
CID 9567230
N'-(2-hydroxybenzylidene)-3-phenyl-1H-pyrazole-5-carbohydrazide
CID 135446731

Frequently Asked Questions

What is the IUPAC name of 5-(1-adamantyl)-N-[(E)-(2-hydroxynaphthalen-1-yl)methylideneamino]-1H-pyrazole-3-carboxamide?
The IUPAC name of 5-(1-adamantyl)-N-[(E)-(2-hydroxynaphthalen-1-yl)methylideneamino]-1H-pyrazole-3-carboxamide (CID 135457643) is 5-(1-adamantyl)-N-[(E)-(2-hydroxynaphthalen-1-yl)methylideneamino]-1H-pyrazole-3-carboxamide.
What is the SMILES notation for 5-(1-adamantyl)-N-[(E)-(2-hydroxynaphthalen-1-yl)methylideneamino]-1H-pyrazole-3-carboxamide?
The canonical SMILES for 5-(1-adamantyl)-N-[(E)-(2-hydroxynaphthalen-1-yl)methylideneamino]-1H-pyrazole-3-carboxamide is O=C(N/N=C/c1c(O)ccc2ccccc12)c1cc(C23CC4CC(CC(C4)C2)C3)[nH]n1.
What is the InChIKey of 5-(1-adamantyl)-N-[(E)-(2-hydroxynaphthalen-1-yl)methylideneamino]-1H-pyrazole-3-carboxamide?
The InChIKey is RWSRPRGWXIWFGG-VULFUBBASA-N. The full InChI is InChI=1S/C25H26N4O2/c30-22-6-5-18-3-1-2-4-19(18)20(22)14-26-29-24(31)21-10-23(28-27-21)25-11-15-7-16(12-25)9-17(8-15)13-25/h1-6,10,14-17,30H,7-9,11-13H2,(H,27,28)(H,29,31)/b26-14+.
What are the key properties of 5-(1-adamantyl)-N-[(E)-(2-hydroxynaphthalen-1-yl)methylideneamino]-1H-pyrazole-3-carboxamide?
5-(1-adamantyl)-N-[(E)-(2-hydroxynaphthalen-1-yl)methylideneamino]-1H-pyrazole-3-carboxamide has a molecular weight of 414.51 g/mol, XLogP of 4.50, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(1-adamantyl)-N-[(E)-(2-hydroxynaphthalen-1-yl)methylideneamino]-1H-pyrazole-3-carboxamide is sourced from PubChem (CID 135457643), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).