N-(5-acetamido-2-adamantyl)-1-tert-butyl-5-pyrazol-1-ylpyrazole-4-carboxamide

C23H32N6O2 — CID 58972824

IUPACN-(5-acetamido-2-adamantyl)-1-tert-butyl-5-pyrazol-1-ylpyrazole-4-carboxamide
SMILESCC(=O)NC12CC3CC(C1)C(NC(=O)c1cnn(C(C)(C)C)c1-n1cccn1)C(C3)C2
InChIInChI=1S/C23H32N6O2/c1-14(30)27-23-10-15-8-16(11-23)19(17(9-15)12-23)26-20(31)18-13-25-29(22(2,3)4)21(18)28-7-5-6-24-28/h5-7,13,15-17,19H,8-12H2,1-4H3,(H,26,31)(H,27,30)
InChIKeySRGPTBBGNULGBM-UHFFFAOYSA-N
MW424.55 g/mol
LogP2.64
Rot. Bonds4

About N-(5-acetamido-2-adamantyl)-1-tert-butyl-5-pyrazol-1-ylpyrazole-4-carboxamide

N-(5-acetamido-2-adamantyl)-1-tert-butyl-5-pyrazol-1-ylpyrazole-4-carboxamide (PubChem CID 58972824) has the molecular formula C23H32N6O2 and a molecular weight of 424.55 g/mol. Its IUPAC name is N-(5-acetamido-2-adamantyl)-1-tert-butyl-5-pyrazol-1-ylpyrazole-4-carboxamide.

Molecular Properties

Compound NameN-(5-acetamido-2-adamantyl)-1-tert-butyl-5-pyrazol-1-ylpyrazole-4-carboxamide
PubChem CID58972824
Molecular FormulaC23H32N6O2
Molecular Weight424.55 g/mol
Exact Mass424.26
IUPAC NameN-(5-acetamido-2-adamantyl)-1-tert-butyl-5-pyrazol-1-ylpyrazole-4-carboxamide
SMILESCC(=O)NC12CC3CC(C1)C(NC(=O)c1cnn(C(C)(C)C)c1-n1cccn1)C(C3)C2
InChIInChI=1S/C23H32N6O2/c1-14(30)27-23-10-15-8-16(11-23)19(17(9-15)12-23)26-20(31)18-13-25-29(22(2,3)4)21(18)28-7-5-6-24-28/h5-7,13,15-17,19H,8-12H2,1-4H3,(H,26,31)(H,27,30)
InChIKeySRGPTBBGNULGBM-UHFFFAOYSA-N
XLogP2.64
TPSA93.84 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.55
LogP ≤ 52.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-(5-acetamido-2-adamantyl)-1-tert-butyl-5-pyrazol-1-ylpyrazole-4-carboxamide?
The IUPAC name of N-(5-acetamido-2-adamantyl)-1-tert-butyl-5-pyrazol-1-ylpyrazole-4-carboxamide (CID 58972824) is N-(5-acetamido-2-adamantyl)-1-tert-butyl-5-pyrazol-1-ylpyrazole-4-carboxamide.
What is the SMILES notation for N-(5-acetamido-2-adamantyl)-1-tert-butyl-5-pyrazol-1-ylpyrazole-4-carboxamide?
The canonical SMILES for N-(5-acetamido-2-adamantyl)-1-tert-butyl-5-pyrazol-1-ylpyrazole-4-carboxamide is CC(=O)NC12CC3CC(C1)C(NC(=O)c1cnn(C(C)(C)C)c1-n1cccn1)C(C3)C2.
What is the InChIKey of N-(5-acetamido-2-adamantyl)-1-tert-butyl-5-pyrazol-1-ylpyrazole-4-carboxamide?
The InChIKey is SRGPTBBGNULGBM-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H32N6O2/c1-14(30)27-23-10-15-8-16(11-23)19(17(9-15)12-23)26-20(31)18-13-25-29(22(2,3)4)21(18)28-7-5-6-24-28/h5-7,13,15-17,19H,8-12H2,1-4H3,(H,26,31)(H,27,30).
What are the key properties of N-(5-acetamido-2-adamantyl)-1-tert-butyl-5-pyrazol-1-ylpyrazole-4-carboxamide?
N-(5-acetamido-2-adamantyl)-1-tert-butyl-5-pyrazol-1-ylpyrazole-4-carboxamide has a molecular weight of 424.55 g/mol, XLogP of 2.64, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(5-acetamido-2-adamantyl)-1-tert-butyl-5-pyrazol-1-ylpyrazole-4-carboxamide is sourced from PubChem (CID 58972824), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).