5-(1-adamantyl)-N-[(E)-(4-hydroxy-3-methoxyphenyl)methylideneamino]-1H-pyrazole-3-carboxamide

C22H26N4O3 — CID 135501774

IUPAC5-(1-adamantyl)-N-[(E)-(4-hydroxy-3-methoxyphenyl)methylideneamino]-1H-pyrazole-3-carboxamide
SMILESCOc1cc(/C=N/NC(=O)c2cc(C34CC5CC(CC(C5)C3)C4)[nH]n2)ccc1O
InChIInChI=1S/C22H26N4O3/c1-29-19-7-13(2-3-18(19)27)12-23-26-21(28)17-8-20(25-24-17)22-9-14-4-15(10-22)6-16(5-14)11-22/h2-3,7-8,12,14-16,27H,4-6,9-11H2,1H3,(H,24,25)(H,26,28)/b23-12+
InChIKeyCZGYUYJKKDKICM-FSJBWODESA-N
MW394.48 g/mol
LogP3.36
Rot. Bonds5

About 5-(1-adamantyl)-N-[(E)-(4-hydroxy-3-methoxyphenyl)methylideneamino]-1H-pyrazole-3-carboxamide

5-(1-adamantyl)-N-[(E)-(4-hydroxy-3-methoxyphenyl)methylideneamino]-1H-pyrazole-3-carboxamide (PubChem CID 135501774) has the molecular formula C22H26N4O3 and a molecular weight of 394.48 g/mol. Its IUPAC name is 5-(1-adamantyl)-N-[(E)-(4-hydroxy-3-methoxyphenyl)methylideneamino]-1H-pyrazole-3-carboxamide.

Molecular Properties

Compound Name5-(1-adamantyl)-N-[(E)-(4-hydroxy-3-methoxyphenyl)methylideneamino]-1H-pyrazole-3-carboxamide
PubChem CID135501774
Molecular FormulaC22H26N4O3
Molecular Weight394.48 g/mol
Exact Mass394.20
IUPAC Name5-(1-adamantyl)-N-[(E)-(4-hydroxy-3-methoxyphenyl)methylideneamino]-1H-pyrazole-3-carboxamide
SMILESCOc1cc(/C=N/NC(=O)c2cc(C34CC5CC(CC(C5)C3)C4)[nH]n2)ccc1O
InChIInChI=1S/C22H26N4O3/c1-29-19-7-13(2-3-18(19)27)12-23-26-21(28)17-8-20(25-24-17)22-9-14-4-15(10-22)6-16(5-14)11-22/h2-3,7-8,12,14-16,27H,4-6,9-11H2,1H3,(H,24,25)(H,26,28)/b23-12+
InChIKeyCZGYUYJKKDKICM-FSJBWODESA-N
XLogP3.36
TPSA99.60 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.48
LogP ≤ 53.36
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hzone_phenol_B(215)', '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-[(E)-1-(3,4-dimethoxyphenyl)ethylideneamino]-3-(4-methoxyphenyl)-1H-pyrazole-5-carboxamide
CID 5342941
(E)-3-cyclopropyl-N'-(3,4-dimethoxybenzylidene)-1H-pyrazole-5-carbohydrazide
CID 6867422
3-cyclopropyl-N'-[(1E)-(3-ethoxy-4-hydroxyphenyl)methylene]-1H-pyrazole-5-carbohydrazide
CID 135439776
(E)-3-(4-chlorophenyl)-N'-(3,4-dimethoxybenzylidene)-1H-pyrazole-5-carbohydrazide
CID 6866068
N'-(3-Ethoxy-4-HO-benzylidene)-3-(3-methoxyphenyl)-1H-pyrazole-5-carbohydrazide
CID 135405834
N'-(2-HO-3-Methoxybenzylidene)-3-(3-nitrophenyl)-1H-pyrazole-5-carbohydrazide
CID 135423289
3-(1-adamantyl)-N'-(3-methoxybenzylidene)-1H-pyrazole-5-carbohydrazide
CID 5342857
5-(4-Meo-PH)-2H-pyrazole-3-carboxylic acid (3,4,5-tri-meo-benzylidene)-hydrazide
CID 5726113
(E)-N'-(3,4-dimethoxybenzylidene)-4,5-dihydro-1H-benzo[g]indazole-3-carbohydrazide
CID 6862138
3-(1-adamantyl)-N'-[(1E)-(3,4-dimethoxyphenyl)methylene]-1H-pyrazole-5-carbohydrazide
CID 16428680
N'-[(1E)-(4-hydroxy-3-methoxyphenyl)methylene]-3',5'-dimethyl-1'-phenyl-1H,1'H-3,4'-bipyrazole-5-carbohydrazide
CID 135460575
(E)-N'-(4-hydroxy-3-methoxybenzylidene)-4,5-dihydro-1H-benzo[g]indazole-3-carbohydrazide
CID 135517133

Frequently Asked Questions

What is the IUPAC name of 5-(1-adamantyl)-N-[(E)-(4-hydroxy-3-methoxyphenyl)methylideneamino]-1H-pyrazole-3-carboxamide?
The IUPAC name of 5-(1-adamantyl)-N-[(E)-(4-hydroxy-3-methoxyphenyl)methylideneamino]-1H-pyrazole-3-carboxamide (CID 135501774) is 5-(1-adamantyl)-N-[(E)-(4-hydroxy-3-methoxyphenyl)methylideneamino]-1H-pyrazole-3-carboxamide.
What is the SMILES notation for 5-(1-adamantyl)-N-[(E)-(4-hydroxy-3-methoxyphenyl)methylideneamino]-1H-pyrazole-3-carboxamide?
The canonical SMILES for 5-(1-adamantyl)-N-[(E)-(4-hydroxy-3-methoxyphenyl)methylideneamino]-1H-pyrazole-3-carboxamide is COc1cc(/C=N/NC(=O)c2cc(C34CC5CC(CC(C5)C3)C4)[nH]n2)ccc1O.
What is the InChIKey of 5-(1-adamantyl)-N-[(E)-(4-hydroxy-3-methoxyphenyl)methylideneamino]-1H-pyrazole-3-carboxamide?
The InChIKey is CZGYUYJKKDKICM-FSJBWODESA-N. The full InChI is InChI=1S/C22H26N4O3/c1-29-19-7-13(2-3-18(19)27)12-23-26-21(28)17-8-20(25-24-17)22-9-14-4-15(10-22)6-16(5-14)11-22/h2-3,7-8,12,14-16,27H,4-6,9-11H2,1H3,(H,24,25)(H,26,28)/b23-12+.
What are the key properties of 5-(1-adamantyl)-N-[(E)-(4-hydroxy-3-methoxyphenyl)methylideneamino]-1H-pyrazole-3-carboxamide?
5-(1-adamantyl)-N-[(E)-(4-hydroxy-3-methoxyphenyl)methylideneamino]-1H-pyrazole-3-carboxamide has a molecular weight of 394.48 g/mol, XLogP of 3.36, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(1-adamantyl)-N-[(E)-(4-hydroxy-3-methoxyphenyl)methylideneamino]-1H-pyrazole-3-carboxamide is sourced from PubChem (CID 135501774), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).