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

C21H24N4O2 — CID 135519117

IUPAC5-(1-adamantyl)-N-[(E)-(4-hydroxyphenyl)methylideneamino]-1H-pyrazole-3-carboxamide
SMILESO=C(N/N=C/c1ccc(O)cc1)c1cc(C23CC4CC(CC(C4)C2)C3)[nH]n1
InChIInChI=1S/C21H24N4O2/c26-17-3-1-13(2-4-17)12-22-25-20(27)18-8-19(24-23-18)21-9-14-5-15(10-21)7-16(6-14)11-21/h1-4,8,12,14-16,26H,5-7,9-11H2,(H,23,24)(H,25,27)/b22-12+
InChIKeyUHZXNNGWPFNXKS-WSDLNYQXSA-N
MW364.45 g/mol
LogP3.35
Rot. Bonds4

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

5-(1-adamantyl)-N-[(E)-(4-hydroxyphenyl)methylideneamino]-1H-pyrazole-3-carboxamide (PubChem CID 135519117) has the molecular formula C21H24N4O2 and a molecular weight of 364.45 g/mol. Its IUPAC name is 5-(1-adamantyl)-N-[(E)-(4-hydroxyphenyl)methylideneamino]-1H-pyrazole-3-carboxamide.

Molecular Properties

Compound Name5-(1-adamantyl)-N-[(E)-(4-hydroxyphenyl)methylideneamino]-1H-pyrazole-3-carboxamide
PubChem CID135519117
Molecular FormulaC21H24N4O2
Molecular Weight364.45 g/mol
Exact Mass364.19
IUPAC Name5-(1-adamantyl)-N-[(E)-(4-hydroxyphenyl)methylideneamino]-1H-pyrazole-3-carboxamide
SMILESO=C(N/N=C/c1ccc(O)cc1)c1cc(C23CC4CC(CC(C4)C2)C3)[nH]n1
InChIInChI=1S/C21H24N4O2/c26-17-3-1-13(2-4-17)12-22-25-20(27)18-8-19(24-23-18)21-9-14-5-15(10-21)7-16(6-14)11-21/h1-4,8,12,14-16,26H,5-7,9-11H2,(H,23,24)(H,25,27)/b22-12+
InChIKeyUHZXNNGWPFNXKS-WSDLNYQXSA-N
XLogP3.35
TPSA90.37 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.45
LogP ≤ 53.35
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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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Frequently Asked Questions

What is the IUPAC name of 5-(1-adamantyl)-N-[(E)-(4-hydroxyphenyl)methylideneamino]-1H-pyrazole-3-carboxamide?
The IUPAC name of 5-(1-adamantyl)-N-[(E)-(4-hydroxyphenyl)methylideneamino]-1H-pyrazole-3-carboxamide (CID 135519117) is 5-(1-adamantyl)-N-[(E)-(4-hydroxyphenyl)methylideneamino]-1H-pyrazole-3-carboxamide.
What is the SMILES notation for 5-(1-adamantyl)-N-[(E)-(4-hydroxyphenyl)methylideneamino]-1H-pyrazole-3-carboxamide?
The canonical SMILES for 5-(1-adamantyl)-N-[(E)-(4-hydroxyphenyl)methylideneamino]-1H-pyrazole-3-carboxamide is O=C(N/N=C/c1ccc(O)cc1)c1cc(C23CC4CC(CC(C4)C2)C3)[nH]n1.
What is the InChIKey of 5-(1-adamantyl)-N-[(E)-(4-hydroxyphenyl)methylideneamino]-1H-pyrazole-3-carboxamide?
The InChIKey is UHZXNNGWPFNXKS-WSDLNYQXSA-N. The full InChI is InChI=1S/C21H24N4O2/c26-17-3-1-13(2-4-17)12-22-25-20(27)18-8-19(24-23-18)21-9-14-5-15(10-21)7-16(6-14)11-21/h1-4,8,12,14-16,26H,5-7,9-11H2,(H,23,24)(H,25,27)/b22-12+.
What are the key properties of 5-(1-adamantyl)-N-[(E)-(4-hydroxyphenyl)methylideneamino]-1H-pyrazole-3-carboxamide?
5-(1-adamantyl)-N-[(E)-(4-hydroxyphenyl)methylideneamino]-1H-pyrazole-3-carboxamide has a molecular weight of 364.45 g/mol, XLogP of 3.35, 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)-(4-hydroxyphenyl)methylideneamino]-1H-pyrazole-3-carboxamide is sourced from PubChem (CID 135519117), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).