5-(1-adamantyl)-N-[(E)-(3-methoxyphenyl)methylideneamino]-1H-pyrazole-3-carboxamide

C22H26N4O2 — CID 5342857

IUPAC5-(1-adamantyl)-N-[(E)-(3-methoxyphenyl)methylideneamino]-1H-pyrazole-3-carboxamide
SMILESCOc1cccc(/C=N/NC(=O)c2cc(C34CC5CC(CC(C5)C3)C4)[nH]n2)c1
InChIInChI=1S/C22H26N4O2/c1-28-18-4-2-3-14(8-18)13-23-26-21(27)19-9-20(25-24-19)22-10-15-5-16(11-22)7-17(6-15)12-22/h2-4,8-9,13,15-17H,5-7,10-12H2,1H3,(H,24,25)(H,26,27)/b23-13+
InChIKeyOMSMEYFZBVXLBM-YDZHTSKRSA-N
MW378.48 g/mol
LogP3.65
Rot. Bonds5

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

5-(1-adamantyl)-N-[(E)-(3-methoxyphenyl)methylideneamino]-1H-pyrazole-3-carboxamide (PubChem CID 5342857) has the molecular formula C22H26N4O2 and a molecular weight of 378.48 g/mol. Its IUPAC name is 5-(1-adamantyl)-N-[(E)-(3-methoxyphenyl)methylideneamino]-1H-pyrazole-3-carboxamide.

Molecular Properties

Compound Name5-(1-adamantyl)-N-[(E)-(3-methoxyphenyl)methylideneamino]-1H-pyrazole-3-carboxamide
PubChem CID5342857
Molecular FormulaC22H26N4O2
Molecular Weight378.48 g/mol
Exact Mass378.21
IUPAC Name5-(1-adamantyl)-N-[(E)-(3-methoxyphenyl)methylideneamino]-1H-pyrazole-3-carboxamide
SMILESCOc1cccc(/C=N/NC(=O)c2cc(C34CC5CC(CC(C5)C3)C4)[nH]n2)c1
InChIInChI=1S/C22H26N4O2/c1-28-18-4-2-3-14(8-18)13-23-26-21(27)19-9-20(25-24-19)22-10-15-5-16(11-22)7-17(6-15)12-22/h2-4,8-9,13,15-17H,5-7,10-12H2,1H3,(H,24,25)(H,26,27)/b23-13+
InChIKeyOMSMEYFZBVXLBM-YDZHTSKRSA-N
XLogP3.65
TPSA79.37 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.48
LogP ≤ 53.65
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-[(E)-1-(3,4-dimethoxyphenyl)ethylideneamino]-3-(4-methoxyphenyl)-1H-pyrazole-5-carboxamide
CID 5342941
N'-[(4-methoxyphenyl)acetyl]-3-methyl-1H-pyrazole-5-carbohydrazide
CID 833279
N'-[(E)-(2-methoxynaphthalen-1-yl)methylidene]-3-methyl-1H-pyrazole-5-carbohydrazide
CID 5344275
N'-[(E)-(3-methoxyphenyl)methylidene]-4,5-dihydro-1H-benzo[g]indazole-3-carbohydrazide
CID 6862143
(E)-3-cyclopropyl-N'-(3,4-dimethoxybenzylidene)-1H-pyrazole-5-carbohydrazide
CID 6867422
5-(4-Methoxyphenyl)-1H-pyrazole-3-carboxylic acid hydrazide
CID 801126
N-(3-methoxybenzyl)-5-(3-methoxyphenyl)-1H-pyrazole-3-carboxamide
CID 16022629
3-(1-adamantyl)-N'-[(1E)-(3,4-dimethoxyphenyl)methylene]-1H-pyrazole-5-carbohydrazide
CID 16428680
3-(1-adamantyl)-N'-(4-hydroxy-3-methoxybenzylidene)-1H-pyrazole-5-carbohydrazide
CID 135501774
3-(3-ethoxyphenyl)-1H-pyrazole-5-carbohydrazide
CID 727453
N-[(E)-(2-ethoxyphenyl)methylideneamino]-5-propan-2-yl-1H-pyrazole-3-carboxamide
CID 6880667
N'-((1E)-1-(3,4-dimethoxyphenyl)ethylidene)-3-(4-methoxyphenyl)-1H-pyrazole-5-carbohydrazide
CID 1356476

Frequently Asked Questions

What is the IUPAC name of 5-(1-adamantyl)-N-[(E)-(3-methoxyphenyl)methylideneamino]-1H-pyrazole-3-carboxamide?
The IUPAC name of 5-(1-adamantyl)-N-[(E)-(3-methoxyphenyl)methylideneamino]-1H-pyrazole-3-carboxamide (CID 5342857) is 5-(1-adamantyl)-N-[(E)-(3-methoxyphenyl)methylideneamino]-1H-pyrazole-3-carboxamide.
What is the SMILES notation for 5-(1-adamantyl)-N-[(E)-(3-methoxyphenyl)methylideneamino]-1H-pyrazole-3-carboxamide?
The canonical SMILES for 5-(1-adamantyl)-N-[(E)-(3-methoxyphenyl)methylideneamino]-1H-pyrazole-3-carboxamide is COc1cccc(/C=N/NC(=O)c2cc(C34CC5CC(CC(C5)C3)C4)[nH]n2)c1.
What is the InChIKey of 5-(1-adamantyl)-N-[(E)-(3-methoxyphenyl)methylideneamino]-1H-pyrazole-3-carboxamide?
The InChIKey is OMSMEYFZBVXLBM-YDZHTSKRSA-N. The full InChI is InChI=1S/C22H26N4O2/c1-28-18-4-2-3-14(8-18)13-23-26-21(27)19-9-20(25-24-19)22-10-15-5-16(11-22)7-17(6-15)12-22/h2-4,8-9,13,15-17H,5-7,10-12H2,1H3,(H,24,25)(H,26,27)/b23-13+.
What are the key properties of 5-(1-adamantyl)-N-[(E)-(3-methoxyphenyl)methylideneamino]-1H-pyrazole-3-carboxamide?
5-(1-adamantyl)-N-[(E)-(3-methoxyphenyl)methylideneamino]-1H-pyrazole-3-carboxamide has a molecular weight of 378.48 g/mol, XLogP of 3.65, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(1-adamantyl)-N-[(E)-(3-methoxyphenyl)methylideneamino]-1H-pyrazole-3-carboxamide is sourced from PubChem (CID 5342857), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).