N-[(E)-(4-benzyl-3-phenyl-1H-pyrazol-5-yl)methylideneamino]adamantane-1-carboxamide

C28H30N4O — CID 177375318

IUPACN-[(E)-(4-benzyl-3-phenyl-1H-pyrazol-5-yl)methylideneamino]adamantane-1-carboxamide
SMILESO=C(N/N=C/c1[nH]nc(-c2ccccc2)c1Cc1ccccc1)C12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C28H30N4O/c33-27(28-15-20-11-21(16-28)13-22(12-20)17-28)32-29-18-25-24(14-19-7-3-1-4-8-19)26(31-30-25)23-9-5-2-6-10-23/h1-10,18,20-22H,11-17H2,(H,30,31)(H,32,33)/b29-18+
InChIKeyKHCJDHDJPZJGQU-RDRPBHBLSA-N
MW438.58 g/mol
LogP5.33
Rot. Bonds6

About N-[(E)-(4-benzyl-3-phenyl-1H-pyrazol-5-yl)methylideneamino]adamantane-1-carboxamide

N-[(E)-(4-benzyl-3-phenyl-1H-pyrazol-5-yl)methylideneamino]adamantane-1-carboxamide (PubChem CID 177375318) has the molecular formula C28H30N4O and a molecular weight of 438.58 g/mol. Its IUPAC name is N-[(E)-(4-benzyl-3-phenyl-1H-pyrazol-5-yl)methylideneamino]adamantane-1-carboxamide.

Molecular Properties

Compound NameN-[(E)-(4-benzyl-3-phenyl-1H-pyrazol-5-yl)methylideneamino]adamantane-1-carboxamide
PubChem CID177375318
Molecular FormulaC28H30N4O
Molecular Weight438.58 g/mol
Exact Mass438.24
IUPAC NameN-[(E)-(4-benzyl-3-phenyl-1H-pyrazol-5-yl)methylideneamino]adamantane-1-carboxamide
SMILESO=C(N/N=C/c1[nH]nc(-c2ccccc2)c1Cc1ccccc1)C12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C28H30N4O/c33-27(28-15-20-11-21(16-28)13-22(12-20)17-28)32-29-18-25-24(14-19-7-3-1-4-8-19)26(31-30-25)23-9-5-2-6-10-23/h1-10,18,20-22H,11-17H2,(H,30,31)(H,32,33)/b29-18+
InChIKeyKHCJDHDJPZJGQU-RDRPBHBLSA-N
XLogP5.33
TPSA70.14 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500438.58
LogP ≤ 55.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze N-[(E)-(4-benzyl-3-phenyl-1H-pyrazol-5-yl)methylideneamino]adamantane-1-carboxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of N-[(E)-(4-benzyl-3-phenyl-1H-pyrazol-5-yl)methylideneamino]adamantane-1-carboxamide?
The IUPAC name of N-[(E)-(4-benzyl-3-phenyl-1H-pyrazol-5-yl)methylideneamino]adamantane-1-carboxamide (CID 177375318) is N-[(E)-(4-benzyl-3-phenyl-1H-pyrazol-5-yl)methylideneamino]adamantane-1-carboxamide.
What is the SMILES notation for N-[(E)-(4-benzyl-3-phenyl-1H-pyrazol-5-yl)methylideneamino]adamantane-1-carboxamide?
The canonical SMILES for N-[(E)-(4-benzyl-3-phenyl-1H-pyrazol-5-yl)methylideneamino]adamantane-1-carboxamide is O=C(N/N=C/c1[nH]nc(-c2ccccc2)c1Cc1ccccc1)C12CC3CC(CC(C3)C1)C2.
What is the InChIKey of N-[(E)-(4-benzyl-3-phenyl-1H-pyrazol-5-yl)methylideneamino]adamantane-1-carboxamide?
The InChIKey is KHCJDHDJPZJGQU-RDRPBHBLSA-N. The full InChI is InChI=1S/C28H30N4O/c33-27(28-15-20-11-21(16-28)13-22(12-20)17-28)32-29-18-25-24(14-19-7-3-1-4-8-19)26(31-30-25)23-9-5-2-6-10-23/h1-10,18,20-22H,11-17H2,(H,30,31)(H,32,33)/b29-18+.
What are the key properties of N-[(E)-(4-benzyl-3-phenyl-1H-pyrazol-5-yl)methylideneamino]adamantane-1-carboxamide?
N-[(E)-(4-benzyl-3-phenyl-1H-pyrazol-5-yl)methylideneamino]adamantane-1-carboxamide has a molecular weight of 438.58 g/mol, XLogP of 5.33, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(E)-(4-benzyl-3-phenyl-1H-pyrazol-5-yl)methylideneamino]adamantane-1-carboxamide is sourced from PubChem (CID 177375318), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).