N-(5-acetamido-2-adamantyl)-5-chloro-1-cyclohexylpyrazole-4-carboxamide

C22H31ClN4O2 — CID 58972825

IUPACN-(5-acetamido-2-adamantyl)-5-chloro-1-cyclohexylpyrazole-4-carboxamide
SMILESCC(=O)NC12CC3CC(C1)C(NC(=O)c1cnn(C4CCCCC4)c1Cl)C(C3)C2
InChIInChI=1S/C22H31ClN4O2/c1-13(28)26-22-9-14-7-15(10-22)19(16(8-14)11-22)25-21(29)18-12-24-27(20(18)23)17-5-3-2-4-6-17/h12,14-17,19H,2-11H2,1H3,(H,25,29)(H,26,28)
InChIKeyJLCKVMWJVWATGE-UHFFFAOYSA-N
MW418.97 g/mol
LogP3.85
Rot. Bonds4

About N-(5-acetamido-2-adamantyl)-5-chloro-1-cyclohexylpyrazole-4-carboxamide

N-(5-acetamido-2-adamantyl)-5-chloro-1-cyclohexylpyrazole-4-carboxamide (PubChem CID 58972825) has the molecular formula C22H31ClN4O2 and a molecular weight of 418.97 g/mol. Its IUPAC name is N-(5-acetamido-2-adamantyl)-5-chloro-1-cyclohexylpyrazole-4-carboxamide.

Molecular Properties

Compound NameN-(5-acetamido-2-adamantyl)-5-chloro-1-cyclohexylpyrazole-4-carboxamide
PubChem CID58972825
Molecular FormulaC22H31ClN4O2
Molecular Weight418.97 g/mol
Exact Mass418.21
IUPAC NameN-(5-acetamido-2-adamantyl)-5-chloro-1-cyclohexylpyrazole-4-carboxamide
SMILESCC(=O)NC12CC3CC(C1)C(NC(=O)c1cnn(C4CCCCC4)c1Cl)C(C3)C2
InChIInChI=1S/C22H31ClN4O2/c1-13(28)26-22-9-14-7-15(10-22)19(16(8-14)11-22)25-21(29)18-12-24-27(20(18)23)17-5-3-2-4-6-17/h12,14-17,19H,2-11H2,1H3,(H,25,29)(H,26,28)
InChIKeyJLCKVMWJVWATGE-UHFFFAOYSA-N
XLogP3.85
TPSA76.02 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.97
LogP ≤ 53.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

N-[(1S,3R)-5-acetamido-2-adamantyl]-5-chloro-1-cyclopentylpyrazole-4-carboxamide
CID 67020990
N-[(1S,3S)-5-acetamido-2-adamantyl]-1-cyclohexyl-5-pyrazol-1-ylpyrazole-4-carboxamide
CID 25012248
N-[(1R,3S)-5-acetamido-2-adamantyl]-5-(4-chloropyrazol-1-yl)-1-cyclopropylpyrazole-4-carboxamide
CID 67020695
1-(5-chloro-1-cycloheptylpyrazol-4-yl)ethanone
CID 115043989
N-[(1S,3R)-5-acetamido-2-adamantyl]-5-(4-chloropyrazol-1-yl)-1-(2-methoxyethyl)pyrazole-4-carboxamide
CID 67020897
N-[(1S,3S)-5-acetamido-2-adamantyl]-1-tert-butyl-5-pyrazol-1-ylpyrazole-4-carboxamide
CID 25013379
4-aminoadamantan-1-ol;5-chloro-1-cyclohexylpyrazole-4-carboxylic acid
CID 172785552
methyl N-[(E)-4-[4-[(5-acetamido-2-adamantyl)carbamoyl]-5-propan-2-ylpyrazol-1-yl]-2-methylbut-3-en-2-yl]carbamate
CID 71272962
5-(4-chloropyrazol-1-yl)-1-cyclopropyl-N-(5-hydroxy-2-adamantyl)pyrazole-4-carboxamide
CID 58972859
N-(5-acetamido-2-adamantyl)-1-[(E)-4-(ethylamino)-3,3-dimethyl-4-oxobut-1-enyl]-5-propan-2-ylsulfanylpyrazole-4-carboxamide
CID 70846332
1-[(E)-3-acetamido-3-methylbut-1-enyl]-N-[5-(carbamoylamino)-2-adamantyl]-5-(2-methylpropoxy)pyrazole-4-carboxamide
CID 25168275
N-(4-hydroxy-1-adamantyl)acetamide
CID 14948121

Frequently Asked Questions

What is the IUPAC name of N-(5-acetamido-2-adamantyl)-5-chloro-1-cyclohexylpyrazole-4-carboxamide?
The IUPAC name of N-(5-acetamido-2-adamantyl)-5-chloro-1-cyclohexylpyrazole-4-carboxamide (CID 58972825) is N-(5-acetamido-2-adamantyl)-5-chloro-1-cyclohexylpyrazole-4-carboxamide.
What is the SMILES notation for N-(5-acetamido-2-adamantyl)-5-chloro-1-cyclohexylpyrazole-4-carboxamide?
The canonical SMILES for N-(5-acetamido-2-adamantyl)-5-chloro-1-cyclohexylpyrazole-4-carboxamide is CC(=O)NC12CC3CC(C1)C(NC(=O)c1cnn(C4CCCCC4)c1Cl)C(C3)C2.
What is the InChIKey of N-(5-acetamido-2-adamantyl)-5-chloro-1-cyclohexylpyrazole-4-carboxamide?
The InChIKey is JLCKVMWJVWATGE-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H31ClN4O2/c1-13(28)26-22-9-14-7-15(10-22)19(16(8-14)11-22)25-21(29)18-12-24-27(20(18)23)17-5-3-2-4-6-17/h12,14-17,19H,2-11H2,1H3,(H,25,29)(H,26,28).
What are the key properties of N-(5-acetamido-2-adamantyl)-5-chloro-1-cyclohexylpyrazole-4-carboxamide?
N-(5-acetamido-2-adamantyl)-5-chloro-1-cyclohexylpyrazole-4-carboxamide has a molecular weight of 418.97 g/mol, XLogP of 3.85, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(5-acetamido-2-adamantyl)-5-chloro-1-cyclohexylpyrazole-4-carboxamide is sourced from PubChem (CID 58972825), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).