N-[(1S,3S)-5-acetamido-2-adamantyl]-1-tert-butyl-5-pyrazol-1-ylpyrazole-4-carboxamide

C23H32N6O2 — CID 25013379

IUPACN-[(1S,3S)-5-acetamido-2-adamantyl]-1-tert-butyl-5-pyrazol-1-ylpyrazole-4-carboxamide
SMILESCC(=O)NC12CC3C[C@@H](C1)C(NC(=O)c1cnn(C(C)(C)C)c1-n1cccn1)[C@@H](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)/t15?,16-,17-,19?,23?/m0/s1
InChIKeySRGPTBBGNULGBM-RFOZUXPWSA-N
MW424.55 g/mol
LogP2.64
Rot. Bonds4

About N-[(1S,3S)-5-acetamido-2-adamantyl]-1-tert-butyl-5-pyrazol-1-ylpyrazole-4-carboxamide

N-[(1S,3S)-5-acetamido-2-adamantyl]-1-tert-butyl-5-pyrazol-1-ylpyrazole-4-carboxamide (PubChem CID 25013379) has the molecular formula C23H32N6O2 and a molecular weight of 424.55 g/mol. Its IUPAC name is N-[(1S,3S)-5-acetamido-2-adamantyl]-1-tert-butyl-5-pyrazol-1-ylpyrazole-4-carboxamide.

Molecular Properties

Compound NameN-[(1S,3S)-5-acetamido-2-adamantyl]-1-tert-butyl-5-pyrazol-1-ylpyrazole-4-carboxamide
PubChem CID25013379
Molecular FormulaC23H32N6O2
Molecular Weight424.55 g/mol
Exact Mass424.26
IUPAC NameN-[(1S,3S)-5-acetamido-2-adamantyl]-1-tert-butyl-5-pyrazol-1-ylpyrazole-4-carboxamide
SMILESCC(=O)NC12CC3C[C@@H](C1)C(NC(=O)c1cnn(C(C)(C)C)c1-n1cccn1)[C@@H](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)/t15?,16-,17-,19?,23?/m0/s1
InChIKeySRGPTBBGNULGBM-RFOZUXPWSA-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-[(1S,3S)-5-acetamido-2-adamantyl]-1-tert-butyl-5-pyrazol-1-ylpyrazole-4-carboxamide?
The IUPAC name of N-[(1S,3S)-5-acetamido-2-adamantyl]-1-tert-butyl-5-pyrazol-1-ylpyrazole-4-carboxamide (CID 25013379) is N-[(1S,3S)-5-acetamido-2-adamantyl]-1-tert-butyl-5-pyrazol-1-ylpyrazole-4-carboxamide.
What is the SMILES notation for N-[(1S,3S)-5-acetamido-2-adamantyl]-1-tert-butyl-5-pyrazol-1-ylpyrazole-4-carboxamide?
The canonical SMILES for N-[(1S,3S)-5-acetamido-2-adamantyl]-1-tert-butyl-5-pyrazol-1-ylpyrazole-4-carboxamide is CC(=O)NC12CC3C[C@@H](C1)C(NC(=O)c1cnn(C(C)(C)C)c1-n1cccn1)[C@@H](C3)C2.
What is the InChIKey of N-[(1S,3S)-5-acetamido-2-adamantyl]-1-tert-butyl-5-pyrazol-1-ylpyrazole-4-carboxamide?
The InChIKey is SRGPTBBGNULGBM-RFOZUXPWSA-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)/t15?,16-,17-,19?,23?/m0/s1.
What are the key properties of N-[(1S,3S)-5-acetamido-2-adamantyl]-1-tert-butyl-5-pyrazol-1-ylpyrazole-4-carboxamide?
N-[(1S,3S)-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-[(1S,3S)-5-acetamido-2-adamantyl]-1-tert-butyl-5-pyrazol-1-ylpyrazole-4-carboxamide is sourced from PubChem (CID 25013379), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).