5-(1-adamantyl)-N-[[(E)-3-phenylprop-2-enylidene]amino]-1H-pyrazole-3-carboxamide

C23H26N4O — CID 124866632

IUPAC5-(1-adamantyl)-N-[[(E)-3-phenylprop-2-enylidene]amino]-1H-pyrazole-3-carboxamide
SMILESO=C(NN=C/C=C/c1ccccc1)c1cc(C23CC4CC(CC(C4)C2)C3)[nH]n1
InChIInChI=1S/C23H26N4O/c28-22(27-24-8-4-7-16-5-2-1-3-6-16)20-12-21(26-25-20)23-13-17-9-18(14-23)11-19(10-17)15-23/h1-8,12,17-19H,9-11,13-15H2,(H,25,26)(H,27,28)/b7-4+,24-8?
InChIKeyCQKVIVCEZLEEOR-ZYASUOELSA-N
MW374.49 g/mol
LogP4.31
Rot. Bonds5

About 5-(1-adamantyl)-N-[[(E)-3-phenylprop-2-enylidene]amino]-1H-pyrazole-3-carboxamide

5-(1-adamantyl)-N-[[(E)-3-phenylprop-2-enylidene]amino]-1H-pyrazole-3-carboxamide (PubChem CID 124866632) has the molecular formula C23H26N4O and a molecular weight of 374.49 g/mol. Its IUPAC name is 5-(1-adamantyl)-N-[[(E)-3-phenylprop-2-enylidene]amino]-1H-pyrazole-3-carboxamide.

Molecular Properties

Compound Name5-(1-adamantyl)-N-[[(E)-3-phenylprop-2-enylidene]amino]-1H-pyrazole-3-carboxamide
PubChem CID124866632
Molecular FormulaC23H26N4O
Molecular Weight374.49 g/mol
Exact Mass374.21
IUPAC Name5-(1-adamantyl)-N-[[(E)-3-phenylprop-2-enylidene]amino]-1H-pyrazole-3-carboxamide
SMILESO=C(NN=C/C=C/c1ccccc1)c1cc(C23CC4CC(CC(C4)C2)C3)[nH]n1
InChIInChI=1S/C23H26N4O/c28-22(27-24-8-4-7-16-5-2-1-3-6-16)20-12-21(26-25-20)23-13-17-9-18(14-23)11-19(10-17)15-23/h1-8,12,17-19H,9-11,13-15H2,(H,25,26)(H,27,28)/b7-4+,24-8?
InChIKeyCQKVIVCEZLEEOR-ZYASUOELSA-N
XLogP4.31
TPSA70.14 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.49
LogP ≤ 54.31
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'}

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Frequently Asked Questions

What is the IUPAC name of 5-(1-adamantyl)-N-[[(E)-3-phenylprop-2-enylidene]amino]-1H-pyrazole-3-carboxamide?
The IUPAC name of 5-(1-adamantyl)-N-[[(E)-3-phenylprop-2-enylidene]amino]-1H-pyrazole-3-carboxamide (CID 124866632) is 5-(1-adamantyl)-N-[[(E)-3-phenylprop-2-enylidene]amino]-1H-pyrazole-3-carboxamide.
What is the SMILES notation for 5-(1-adamantyl)-N-[[(E)-3-phenylprop-2-enylidene]amino]-1H-pyrazole-3-carboxamide?
The canonical SMILES for 5-(1-adamantyl)-N-[[(E)-3-phenylprop-2-enylidene]amino]-1H-pyrazole-3-carboxamide is O=C(NN=C/C=C/c1ccccc1)c1cc(C23CC4CC(CC(C4)C2)C3)[nH]n1.
What is the InChIKey of 5-(1-adamantyl)-N-[[(E)-3-phenylprop-2-enylidene]amino]-1H-pyrazole-3-carboxamide?
The InChIKey is CQKVIVCEZLEEOR-ZYASUOELSA-N. The full InChI is InChI=1S/C23H26N4O/c28-22(27-24-8-4-7-16-5-2-1-3-6-16)20-12-21(26-25-20)23-13-17-9-18(14-23)11-19(10-17)15-23/h1-8,12,17-19H,9-11,13-15H2,(H,25,26)(H,27,28)/b7-4+,24-8?.
What are the key properties of 5-(1-adamantyl)-N-[[(E)-3-phenylprop-2-enylidene]amino]-1H-pyrazole-3-carboxamide?
5-(1-adamantyl)-N-[[(E)-3-phenylprop-2-enylidene]amino]-1H-pyrazole-3-carboxamide has a molecular weight of 374.49 g/mol, XLogP of 4.31, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(1-adamantyl)-N-[[(E)-3-phenylprop-2-enylidene]amino]-1H-pyrazole-3-carboxamide is sourced from PubChem (CID 124866632), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).