N-[2-[[3-tert-butyl-1-(4-chlorophenyl)pyrazol-5-yl]amino]-2-oxoethyl]-N-ethylhexanamide

C23H33ClN4O2 — CID 42731921

IUPACN-[2-[[3-tert-butyl-1-(4-chlorophenyl)pyrazol-5-yl]amino]-2-oxoethyl]-N-ethylhexanamide
SMILESCCCCCC(=O)N(CC)CC(=O)Nc1cc(C(C)(C)C)nn1-c1ccc(Cl)cc1
InChIInChI=1S/C23H33ClN4O2/c1-6-8-9-10-22(30)27(7-2)16-21(29)25-20-15-19(23(3,4)5)26-28(20)18-13-11-17(24)12-14-18/h11-15H,6-10,16H2,1-5H3,(H,25,29)
InChIKeyXKONSGBLGYDKSO-UHFFFAOYSA-N
MW433.00 g/mol
LogP5.19
Rot. Bonds9

About N-[2-[[3-tert-butyl-1-(4-chlorophenyl)pyrazol-5-yl]amino]-2-oxoethyl]-N-ethylhexanamide

N-[2-[[3-tert-butyl-1-(4-chlorophenyl)pyrazol-5-yl]amino]-2-oxoethyl]-N-ethylhexanamide (PubChem CID 42731921) has the molecular formula C23H33ClN4O2 and a molecular weight of 433.00 g/mol. Its IUPAC name is N-[2-[[3-tert-butyl-1-(4-chlorophenyl)pyrazol-5-yl]amino]-2-oxoethyl]-N-ethylhexanamide.

Molecular Properties

Compound NameN-[2-[[3-tert-butyl-1-(4-chlorophenyl)pyrazol-5-yl]amino]-2-oxoethyl]-N-ethylhexanamide
PubChem CID42731921
Molecular FormulaC23H33ClN4O2
Molecular Weight433.00 g/mol
Exact Mass432.23
IUPAC NameN-[2-[[3-tert-butyl-1-(4-chlorophenyl)pyrazol-5-yl]amino]-2-oxoethyl]-N-ethylhexanamide
SMILESCCCCCC(=O)N(CC)CC(=O)Nc1cc(C(C)(C)C)nn1-c1ccc(Cl)cc1
InChIInChI=1S/C23H33ClN4O2/c1-6-8-9-10-22(30)27(7-2)16-21(29)25-20-15-19(23(3,4)5)26-28(20)18-13-11-17(24)12-14-18/h11-15H,6-10,16H2,1-5H3,(H,25,29)
InChIKeyXKONSGBLGYDKSO-UHFFFAOYSA-N
XLogP5.19
TPSA67.23 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500433.00
LogP ≤ 55.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

N-[2-[[3-tert-butyl-1-(4-methoxyphenyl)pyrazol-5-yl]amino]-2-oxoethyl]-N-ethylpentanamide
CID 42733647
N-[2-[[3-tert-butyl-1-(3,4-dichlorophenyl)pyrazol-5-yl]amino]-2-oxoethyl]-N-ethylbutanamide
CID 42732791
N-[2-[[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]amino]-2-oxoethyl]-N-(2-methylpropyl)octanamide
CID 4214119
N-benzyl-N-[2-[(3-tert-butyl-1-phenylpyrazol-5-yl)amino]-2-oxoethyl]hexanamide
CID 4665313
N-[2-[[3-tert-butyl-1-(4-methoxyphenyl)pyrazol-5-yl]amino]-2-oxoethyl]-N-(2-methoxyethyl)heptanamide
CID 5136422
N-[2-[[3-tert-butyl-1-(3,4-dichlorophenyl)pyrazol-5-yl]amino]-2-oxoethyl]-N-(2-methylpropyl)pentanamide
CID 3884573
N-[2-[[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]amino]-2-oxoethyl]-N-propan-2-ylhexanamide
CID 42733287
N-butyl-N-[2-[[3-tert-butyl-1-(4-chlorophenyl)pyrazol-5-yl]amino]-2-oxoethyl]-4-methoxybenzamide
CID 42731776
N-butyl-N-[2-[[3-tert-butyl-1-(2-chlorophenyl)pyrazol-5-yl]amino]-2-oxoethyl]nonanamide
CID 4253712
2-[1-adamantylcarbamoyl(ethyl)amino]-N-[3-tert-butyl-1-(4-chlorophenyl)pyrazol-5-yl]acetamide
CID 3960800
N-[3-tert-butyl-1-(4-chlorophenyl)pyrazol-5-yl]-2-[(4-ethoxyphenyl)carbamoyl-ethylamino]acetamide
CID 1062165
N-butyl-N-[2-[[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]amino]-2-oxoethyl]propanamide
CID 42733561

Frequently Asked Questions

What is the IUPAC name of N-[2-[[3-tert-butyl-1-(4-chlorophenyl)pyrazol-5-yl]amino]-2-oxoethyl]-N-ethylhexanamide?
The IUPAC name of N-[2-[[3-tert-butyl-1-(4-chlorophenyl)pyrazol-5-yl]amino]-2-oxoethyl]-N-ethylhexanamide (CID 42731921) is N-[2-[[3-tert-butyl-1-(4-chlorophenyl)pyrazol-5-yl]amino]-2-oxoethyl]-N-ethylhexanamide.
What is the SMILES notation for N-[2-[[3-tert-butyl-1-(4-chlorophenyl)pyrazol-5-yl]amino]-2-oxoethyl]-N-ethylhexanamide?
The canonical SMILES for N-[2-[[3-tert-butyl-1-(4-chlorophenyl)pyrazol-5-yl]amino]-2-oxoethyl]-N-ethylhexanamide is CCCCCC(=O)N(CC)CC(=O)Nc1cc(C(C)(C)C)nn1-c1ccc(Cl)cc1.
What is the InChIKey of N-[2-[[3-tert-butyl-1-(4-chlorophenyl)pyrazol-5-yl]amino]-2-oxoethyl]-N-ethylhexanamide?
The InChIKey is XKONSGBLGYDKSO-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H33ClN4O2/c1-6-8-9-10-22(30)27(7-2)16-21(29)25-20-15-19(23(3,4)5)26-28(20)18-13-11-17(24)12-14-18/h11-15H,6-10,16H2,1-5H3,(H,25,29).
What are the key properties of N-[2-[[3-tert-butyl-1-(4-chlorophenyl)pyrazol-5-yl]amino]-2-oxoethyl]-N-ethylhexanamide?
N-[2-[[3-tert-butyl-1-(4-chlorophenyl)pyrazol-5-yl]amino]-2-oxoethyl]-N-ethylhexanamide has a molecular weight of 433.00 g/mol, XLogP of 5.19, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[[3-tert-butyl-1-(4-chlorophenyl)pyrazol-5-yl]amino]-2-oxoethyl]-N-ethylhexanamide is sourced from PubChem (CID 42731921), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).