1-[(E)-3-acetamido-3-methylbut-1-enyl]-N-(5-fluoro-2-adamantyl)-5-pyrazol-1-ylpyrazole-4-carboxamide

C24H31FN6O2 — CID 59496014

IUPAC1-[(E)-3-acetamido-3-methylbut-1-enyl]-N-(5-fluoro-2-adamantyl)-5-pyrazol-1-ylpyrazole-4-carboxamide
SMILESCC(=O)NC(C)(C)/C=C/n1ncc(C(=O)NC2C3CC4CC2CC(F)(C4)C3)c1-n1cccn1
InChIInChI=1S/C24H31FN6O2/c1-15(32)29-23(2,3)5-8-31-22(30-7-4-6-26-30)19(14-27-31)21(33)28-20-17-9-16-10-18(20)13-24(25,11-16)12-17/h4-8,14,16-18,20H,9-13H2,1-3H3,(H,28,33)(H,29,32)/b8-5+
InChIKeyONBSSGHBDJPNLT-VMPITWQZSA-N
MW454.55 g/mol
LogP3.10
Rot. Bonds6

About 1-[(E)-3-acetamido-3-methylbut-1-enyl]-N-(5-fluoro-2-adamantyl)-5-pyrazol-1-ylpyrazole-4-carboxamide

1-[(E)-3-acetamido-3-methylbut-1-enyl]-N-(5-fluoro-2-adamantyl)-5-pyrazol-1-ylpyrazole-4-carboxamide (PubChem CID 59496014) has the molecular formula C24H31FN6O2 and a molecular weight of 454.55 g/mol. Its IUPAC name is 1-[(E)-3-acetamido-3-methylbut-1-enyl]-N-(5-fluoro-2-adamantyl)-5-pyrazol-1-ylpyrazole-4-carboxamide.

Molecular Properties

Compound Name1-[(E)-3-acetamido-3-methylbut-1-enyl]-N-(5-fluoro-2-adamantyl)-5-pyrazol-1-ylpyrazole-4-carboxamide
PubChem CID59496014
Molecular FormulaC24H31FN6O2
Molecular Weight454.55 g/mol
Exact Mass454.25
IUPAC Name1-[(E)-3-acetamido-3-methylbut-1-enyl]-N-(5-fluoro-2-adamantyl)-5-pyrazol-1-ylpyrazole-4-carboxamide
SMILESCC(=O)NC(C)(C)/C=C/n1ncc(C(=O)NC2C3CC4CC2CC(F)(C4)C3)c1-n1cccn1
InChIInChI=1S/C24H31FN6O2/c1-15(32)29-23(2,3)5-8-31-22(30-7-4-6-26-30)19(14-27-31)21(33)28-20-17-9-16-10-18(20)13-24(25,11-16)12-17/h4-8,14,16-18,20H,9-13H2,1-3H3,(H,28,33)(H,29,32)/b8-5+
InChIKeyONBSSGHBDJPNLT-VMPITWQZSA-N
XLogP3.10
TPSA93.84 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.55
LogP ≤ 53.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 1-[(E)-3-acetamido-3-methylbut-1-enyl]-N-(5-fluoro-2-adamantyl)-5-pyrazol-1-ylpyrazole-4-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 1-[(E)-3-acetamido-3-methylbut-1-enyl]-N-(5-fluoro-2-adamantyl)-5-pyrazol-1-ylpyrazole-4-carboxamide?
The IUPAC name of 1-[(E)-3-acetamido-3-methylbut-1-enyl]-N-(5-fluoro-2-adamantyl)-5-pyrazol-1-ylpyrazole-4-carboxamide (CID 59496014) is 1-[(E)-3-acetamido-3-methylbut-1-enyl]-N-(5-fluoro-2-adamantyl)-5-pyrazol-1-ylpyrazole-4-carboxamide.
What is the SMILES notation for 1-[(E)-3-acetamido-3-methylbut-1-enyl]-N-(5-fluoro-2-adamantyl)-5-pyrazol-1-ylpyrazole-4-carboxamide?
The canonical SMILES for 1-[(E)-3-acetamido-3-methylbut-1-enyl]-N-(5-fluoro-2-adamantyl)-5-pyrazol-1-ylpyrazole-4-carboxamide is CC(=O)NC(C)(C)/C=C/n1ncc(C(=O)NC2C3CC4CC2CC(F)(C4)C3)c1-n1cccn1.
What is the InChIKey of 1-[(E)-3-acetamido-3-methylbut-1-enyl]-N-(5-fluoro-2-adamantyl)-5-pyrazol-1-ylpyrazole-4-carboxamide?
The InChIKey is ONBSSGHBDJPNLT-VMPITWQZSA-N. The full InChI is InChI=1S/C24H31FN6O2/c1-15(32)29-23(2,3)5-8-31-22(30-7-4-6-26-30)19(14-27-31)21(33)28-20-17-9-16-10-18(20)13-24(25,11-16)12-17/h4-8,14,16-18,20H,9-13H2,1-3H3,(H,28,33)(H,29,32)/b8-5+.
What are the key properties of 1-[(E)-3-acetamido-3-methylbut-1-enyl]-N-(5-fluoro-2-adamantyl)-5-pyrazol-1-ylpyrazole-4-carboxamide?
1-[(E)-3-acetamido-3-methylbut-1-enyl]-N-(5-fluoro-2-adamantyl)-5-pyrazol-1-ylpyrazole-4-carboxamide has a molecular weight of 454.55 g/mol, XLogP of 3.10, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(E)-3-acetamido-3-methylbut-1-enyl]-N-(5-fluoro-2-adamantyl)-5-pyrazol-1-ylpyrazole-4-carboxamide is sourced from PubChem (CID 59496014), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).