2-chloro-N-[2-[(1,3-ditert-butylpyrazol-5-yl)amino]-2-oxoethyl]-N-ethylbenzamide

C22H31ClN4O2 — CID 42733244

IUPAC2-chloro-N-[2-[(1,3-ditert-butylpyrazol-5-yl)amino]-2-oxoethyl]-N-ethylbenzamide
SMILESCCN(CC(=O)Nc1cc(C(C)(C)C)nn1C(C)(C)C)C(=O)c1ccccc1Cl
InChIInChI=1S/C22H31ClN4O2/c1-8-26(20(29)15-11-9-10-12-16(15)23)14-19(28)24-18-13-17(21(2,3)4)25-27(18)22(5,6)7/h9-13H,8,14H2,1-7H3,(H,24,28)
InChIKeyAHXUUVMNJJYEJX-UHFFFAOYSA-N
MW418.97 g/mol
LogP4.69
Rot. Bonds5

About 2-chloro-N-[2-[(1,3-ditert-butylpyrazol-5-yl)amino]-2-oxoethyl]-N-ethylbenzamide

2-chloro-N-[2-[(1,3-ditert-butylpyrazol-5-yl)amino]-2-oxoethyl]-N-ethylbenzamide (PubChem CID 42733244) has the molecular formula C22H31ClN4O2 and a molecular weight of 418.97 g/mol. Its IUPAC name is 2-chloro-N-[2-[(1,3-ditert-butylpyrazol-5-yl)amino]-2-oxoethyl]-N-ethylbenzamide.

Molecular Properties

Compound Name2-chloro-N-[2-[(1,3-ditert-butylpyrazol-5-yl)amino]-2-oxoethyl]-N-ethylbenzamide
PubChem CID42733244
Molecular FormulaC22H31ClN4O2
Molecular Weight418.97 g/mol
Exact Mass418.21
IUPAC Name2-chloro-N-[2-[(1,3-ditert-butylpyrazol-5-yl)amino]-2-oxoethyl]-N-ethylbenzamide
SMILESCCN(CC(=O)Nc1cc(C(C)(C)C)nn1C(C)(C)C)C(=O)c1ccccc1Cl
InChIInChI=1S/C22H31ClN4O2/c1-8-26(20(29)15-11-9-10-12-16(15)23)14-19(28)24-18-13-17(21(2,3)4)25-27(18)22(5,6)7/h9-13H,8,14H2,1-7H3,(H,24,28)
InChIKeyAHXUUVMNJJYEJX-UHFFFAOYSA-N
XLogP4.69
TPSA67.23 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.97
LogP ≤ 54.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-(1,3-ditert-butylpyrazol-5-yl)-2-[ethyl(phenylcarbamoyl)amino]acetamide
CID 5176067
N-(1,3-ditert-butylpyrazol-5-yl)-2-[ethyl(ethylcarbamoyl)amino]acetamide
CID 42733927
N-[2-[(1,3-ditert-butylpyrazol-5-yl)amino]-2-oxoethyl]-2-fluoro-N-(2-methylpropyl)benzamide
CID 42733207
N-(1,3-ditert-butylpyrazol-5-yl)-2-[ethyl-[(4-methylphenyl)carbamoyl]amino]acetamide
CID 42733934
N-(1,3-ditert-butylpyrazol-5-yl)-2-[(2,3-dichlorophenyl)carbamoyl-(2-methylpropyl)amino]acetamide
CID 42733896
N-[2-[(1,3-ditert-butylpyrazol-5-yl)amino]-2-oxoethyl]-2,2-dimethyl-N-propylpropanamide
CID 42732187
4-chloro-N-[2-[(1,3-ditert-butylpyrazol-5-yl)amino]-2-oxoethyl]-N-(2-methylpropyl)benzamide
CID 1052179
N-butyl-2-chloro-N-[2-[(1,3-ditert-butylpyrazol-5-yl)amino]-2-oxoethyl]-2-phenylacetamide
CID 3621663
2-bromo-N-butyl-N-[2-[[3-tert-butyl-1-(2-chlorophenyl)pyrazol-5-yl]amino]-2-oxoethyl]benzamide
CID 3378427
N-butyl-N-[2-[[3-tert-butyl-1-(2-chlorophenyl)pyrazol-5-yl]amino]-2-oxoethyl]-2-methoxybenzamide
CID 42732332
N-[2-[[3-tert-butyl-1-(2-chlorophenyl)pyrazol-5-yl]amino]-2-oxoethyl]-N-ethyl-4-pentylbenzamide
CID 42732134
N-(1,3-ditert-butylpyrazol-5-yl)-2-[(2,4-difluorophenyl)carbamoyl-ethylamino]acetamide
CID 42733942

Frequently Asked Questions

What is the IUPAC name of 2-chloro-N-[2-[(1,3-ditert-butylpyrazol-5-yl)amino]-2-oxoethyl]-N-ethylbenzamide?
The IUPAC name of 2-chloro-N-[2-[(1,3-ditert-butylpyrazol-5-yl)amino]-2-oxoethyl]-N-ethylbenzamide (CID 42733244) is 2-chloro-N-[2-[(1,3-ditert-butylpyrazol-5-yl)amino]-2-oxoethyl]-N-ethylbenzamide.
What is the SMILES notation for 2-chloro-N-[2-[(1,3-ditert-butylpyrazol-5-yl)amino]-2-oxoethyl]-N-ethylbenzamide?
The canonical SMILES for 2-chloro-N-[2-[(1,3-ditert-butylpyrazol-5-yl)amino]-2-oxoethyl]-N-ethylbenzamide is CCN(CC(=O)Nc1cc(C(C)(C)C)nn1C(C)(C)C)C(=O)c1ccccc1Cl.
What is the InChIKey of 2-chloro-N-[2-[(1,3-ditert-butylpyrazol-5-yl)amino]-2-oxoethyl]-N-ethylbenzamide?
The InChIKey is AHXUUVMNJJYEJX-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H31ClN4O2/c1-8-26(20(29)15-11-9-10-12-16(15)23)14-19(28)24-18-13-17(21(2,3)4)25-27(18)22(5,6)7/h9-13H,8,14H2,1-7H3,(H,24,28).
What are the key properties of 2-chloro-N-[2-[(1,3-ditert-butylpyrazol-5-yl)amino]-2-oxoethyl]-N-ethylbenzamide?
2-chloro-N-[2-[(1,3-ditert-butylpyrazol-5-yl)amino]-2-oxoethyl]-N-ethylbenzamide has a molecular weight of 418.97 g/mol, XLogP of 4.69, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-N-[2-[(1,3-ditert-butylpyrazol-5-yl)amino]-2-oxoethyl]-N-ethylbenzamide is sourced from PubChem (CID 42733244), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).