2-[1-adamantylcarbamoyl(ethyl)amino]-N-[3-tert-butyl-1-(4-chlorophenyl)pyrazol-5-yl]acetamide

C28H38ClN5O2 — CID 3960800

IUPAC2-[1-adamantylcarbamoyl(ethyl)amino]-N-[3-tert-butyl-1-(4-chlorophenyl)pyrazol-5-yl]acetamide
SMILESCCN(CC(=O)Nc1cc(C(C)(C)C)nn1-c1ccc(Cl)cc1)C(=O)NC12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C28H38ClN5O2/c1-5-33(26(36)31-28-14-18-10-19(15-28)12-20(11-18)16-28)17-25(35)30-24-13-23(27(2,3)4)32-34(24)22-8-6-21(29)7-9-22/h6-9,13,18-20H,5,10-12,14-17H2,1-4H3,(H,30,35)(H,31,36)
InChIKeyBDFGEGFFXIJQID-UHFFFAOYSA-N
MW512.10 g/mol
LogP5.76
Rot. Bonds6

About 2-[1-adamantylcarbamoyl(ethyl)amino]-N-[3-tert-butyl-1-(4-chlorophenyl)pyrazol-5-yl]acetamide

2-[1-adamantylcarbamoyl(ethyl)amino]-N-[3-tert-butyl-1-(4-chlorophenyl)pyrazol-5-yl]acetamide (PubChem CID 3960800) has the molecular formula C28H38ClN5O2 and a molecular weight of 512.10 g/mol. Its IUPAC name is 2-[1-adamantylcarbamoyl(ethyl)amino]-N-[3-tert-butyl-1-(4-chlorophenyl)pyrazol-5-yl]acetamide.

Molecular Properties

Compound Name2-[1-adamantylcarbamoyl(ethyl)amino]-N-[3-tert-butyl-1-(4-chlorophenyl)pyrazol-5-yl]acetamide
PubChem CID3960800
Molecular FormulaC28H38ClN5O2
Molecular Weight512.10 g/mol
Exact Mass511.27
IUPAC Name2-[1-adamantylcarbamoyl(ethyl)amino]-N-[3-tert-butyl-1-(4-chlorophenyl)pyrazol-5-yl]acetamide
SMILESCCN(CC(=O)Nc1cc(C(C)(C)C)nn1-c1ccc(Cl)cc1)C(=O)NC12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C28H38ClN5O2/c1-5-33(26(36)31-28-14-18-10-19(15-28)12-20(11-18)16-28)17-25(35)30-24-13-23(27(2,3)4)32-34(24)22-8-6-21(29)7-9-22/h6-9,13,18-20H,5,10-12,14-17H2,1-4H3,(H,30,35)(H,31,36)
InChIKeyBDFGEGFFXIJQID-UHFFFAOYSA-N
XLogP5.76
TPSA79.26 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500512.10
LogP ≤ 55.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

N-[2-[[3-tert-butyl-1-(4-chlorophenyl)pyrazol-5-yl]amino]-2-oxoethyl]-N-ethylhexanamide
CID 42731921
N-[3-tert-butyl-1-(4-methoxyphenyl)pyrazol-5-yl]-2-[(4-chlorophenyl)carbamoyl-ethylamino]acetamide
CID 42734079
N-[3-tert-butyl-1-(4-chlorophenyl)pyrazol-5-yl]-2-[(4-ethoxyphenyl)carbamoyl-ethylamino]acetamide
CID 1062165
N-[3-tert-butyl-1-(4-chlorophenyl)pyrazol-5-yl]-2-[ethyl-[(3-fluorophenyl)carbamoyl]amino]acetamide
CID 42731930
2-[1-adamantylcarbamoyl(2-methoxyethyl)amino]-N-[3-tert-butyl-1-(3-methylphenyl)pyrazol-5-yl]acetamide
CID 4265189
N-[3-tert-butyl-1-(4-chlorophenyl)pyrazol-5-yl]-2-[(3-cyanophenyl)carbamoyl-ethylamino]acetamide
CID 1062134
N-[2-[[3-tert-butyl-1-(4-chlorophenyl)pyrazol-5-yl]amino]-2-oxoethyl]-N-ethyl-4-nitrobenzamide
CID 1062109
N-(3-tert-butyl-1-phenylpyrazol-5-yl)-2-[(3-chlorophenyl)carbamoyl-ethylamino]acetamide
CID 1052579
N-(3-tert-butyl-1-phenylpyrazol-5-yl)-2-[(3-chloro-4-fluorophenyl)carbamoyl-ethylamino]acetamide
CID 1052587
N-[3-tert-butyl-1-(4-chlorophenyl)pyrazol-5-yl]-2-[(3-chlorophenyl)carbamoyl-(2-methylpropyl)amino]acetamide
CID 4009393
N-[3-tert-butyl-1-(4-methoxyphenyl)pyrazol-5-yl]-2-[(4-chlorophenyl)carbamoyl-propylamino]acetamide
CID 1052641
N-[2-[[3-tert-butyl-1-(4-chlorophenyl)pyrazol-5-yl]amino]-2-oxoethyl]-N-(2-methylpropyl)thiophene-2-carboxamide
CID 42734676

Frequently Asked Questions

What is the IUPAC name of 2-[1-adamantylcarbamoyl(ethyl)amino]-N-[3-tert-butyl-1-(4-chlorophenyl)pyrazol-5-yl]acetamide?
The IUPAC name of 2-[1-adamantylcarbamoyl(ethyl)amino]-N-[3-tert-butyl-1-(4-chlorophenyl)pyrazol-5-yl]acetamide (CID 3960800) is 2-[1-adamantylcarbamoyl(ethyl)amino]-N-[3-tert-butyl-1-(4-chlorophenyl)pyrazol-5-yl]acetamide.
What is the SMILES notation for 2-[1-adamantylcarbamoyl(ethyl)amino]-N-[3-tert-butyl-1-(4-chlorophenyl)pyrazol-5-yl]acetamide?
The canonical SMILES for 2-[1-adamantylcarbamoyl(ethyl)amino]-N-[3-tert-butyl-1-(4-chlorophenyl)pyrazol-5-yl]acetamide is CCN(CC(=O)Nc1cc(C(C)(C)C)nn1-c1ccc(Cl)cc1)C(=O)NC12CC3CC(CC(C3)C1)C2.
What is the InChIKey of 2-[1-adamantylcarbamoyl(ethyl)amino]-N-[3-tert-butyl-1-(4-chlorophenyl)pyrazol-5-yl]acetamide?
The InChIKey is BDFGEGFFXIJQID-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H38ClN5O2/c1-5-33(26(36)31-28-14-18-10-19(15-28)12-20(11-18)16-28)17-25(35)30-24-13-23(27(2,3)4)32-34(24)22-8-6-21(29)7-9-22/h6-9,13,18-20H,5,10-12,14-17H2,1-4H3,(H,30,35)(H,31,36).
What are the key properties of 2-[1-adamantylcarbamoyl(ethyl)amino]-N-[3-tert-butyl-1-(4-chlorophenyl)pyrazol-5-yl]acetamide?
2-[1-adamantylcarbamoyl(ethyl)amino]-N-[3-tert-butyl-1-(4-chlorophenyl)pyrazol-5-yl]acetamide has a molecular weight of 512.10 g/mol, XLogP of 5.76, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-adamantylcarbamoyl(ethyl)amino]-N-[3-tert-butyl-1-(4-chlorophenyl)pyrazol-5-yl]acetamide is sourced from PubChem (CID 3960800), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).