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

C22H31ClN4O2 — CID 42732139

IUPACN-[2-[[3-tert-butyl-1-(2-chlorophenyl)pyrazol-5-yl]amino]-2-oxoethyl]-N-ethyl-3-methylbutanamide
SMILESCCN(CC(=O)Nc1cc(C(C)(C)C)nn1-c1ccccc1Cl)C(=O)CC(C)C
InChIInChI=1S/C22H31ClN4O2/c1-7-26(21(29)12-15(2)3)14-20(28)24-19-13-18(22(4,5)6)25-27(19)17-11-9-8-10-16(17)23/h8-11,13,15H,7,12,14H2,1-6H3,(H,24,28)
InChIKeyWMWUIIHSQWAAFC-UHFFFAOYSA-N
MW418.97 g/mol
LogP4.66
Rot. Bonds7

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

N-[2-[[3-tert-butyl-1-(2-chlorophenyl)pyrazol-5-yl]amino]-2-oxoethyl]-N-ethyl-3-methylbutanamide (PubChem CID 42732139) has the molecular formula C22H31ClN4O2 and a molecular weight of 418.97 g/mol. Its IUPAC name is N-[2-[[3-tert-butyl-1-(2-chlorophenyl)pyrazol-5-yl]amino]-2-oxoethyl]-N-ethyl-3-methylbutanamide.

Molecular Properties

Compound NameN-[2-[[3-tert-butyl-1-(2-chlorophenyl)pyrazol-5-yl]amino]-2-oxoethyl]-N-ethyl-3-methylbutanamide
PubChem CID42732139
Molecular FormulaC22H31ClN4O2
Molecular Weight418.97 g/mol
Exact Mass418.21
IUPAC NameN-[2-[[3-tert-butyl-1-(2-chlorophenyl)pyrazol-5-yl]amino]-2-oxoethyl]-N-ethyl-3-methylbutanamide
SMILESCCN(CC(=O)Nc1cc(C(C)(C)C)nn1-c1ccccc1Cl)C(=O)CC(C)C
InChIInChI=1S/C22H31ClN4O2/c1-7-26(21(29)12-15(2)3)14-20(28)24-19-13-18(22(4,5)6)25-27(19)17-11-9-8-10-16(17)23/h8-11,13,15H,7,12,14H2,1-6H3,(H,24,28)
InChIKeyWMWUIIHSQWAAFC-UHFFFAOYSA-N
XLogP4.66
TPSA67.23 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.97
LogP ≤ 54.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-[2-[[3-tert-butyl-1-(2-chlorophenyl)pyrazol-5-yl]amino]-2-oxoethyl]-2-chloro-N-propylpropanamide
CID 3536089
N-[3-tert-butyl-1-(2-chlorophenyl)pyrazol-5-yl]-2-[ethyl-(2-phenylmethoxyacetyl)amino]acetamide
CID 4684063
N-[3-tert-butyl-1-(2-chlorophenyl)pyrazol-5-yl]-2-[(2,3-dichlorophenyl)carbamoyl-ethylamino]acetamide
CID 3918236
N-butyl-N-[2-[[3-tert-butyl-1-(2-chlorophenyl)pyrazol-5-yl]amino]-2-oxoethyl]pentanamide
CID 42732317
4-bromo-N-[2-[[3-tert-butyl-1-(2-chlorophenyl)pyrazol-5-yl]amino]-2-oxoethyl]-N-(2-methylpropyl)benzamide
CID 4652701
N-butyl-N-[2-[[3-tert-butyl-1-(2-chlorophenyl)pyrazol-5-yl]amino]-2-oxoethyl]nonanamide
CID 4253712
N-[2-[[3-tert-butyl-1-(2-chlorophenyl)pyrazol-5-yl]amino]-2-oxoethyl]-N-ethyl-4-pentylbenzamide
CID 42732134
(3R)-N-[3-tert-butyl-1-(2-chlorophenyl)pyrazol-5-yl]-3,5,5-trimethylhexanamide
CID 7271313
N-[2-[[3-tert-butyl-1-(2-chlorophenyl)pyrazol-5-yl]amino]-2-oxoethyl]-N-ethyl-4-hexylbenzamide
CID 4019731
2-[benzyl(dimethylcarbamoyl)amino]-N-[3-tert-butyl-1-(2-chlorophenyl)pyrazol-5-yl]acetamide
CID 42736783
N-[3-tert-butyl-1-(2-chlorophenyl)pyrazol-5-yl]-2-[(3,5-dimethoxyphenyl)carbamoyl-(2-methylpropyl)amino]acetamide
CID 3409339
N-[2-[[3-tert-butyl-1-(2-chlorophenyl)pyrazol-5-yl]amino]-2-oxoethyl]-N-propylcyclohexanecarboxamide
CID 42732166

Frequently Asked Questions

What is the IUPAC name of N-[2-[[3-tert-butyl-1-(2-chlorophenyl)pyrazol-5-yl]amino]-2-oxoethyl]-N-ethyl-3-methylbutanamide?
The IUPAC name of N-[2-[[3-tert-butyl-1-(2-chlorophenyl)pyrazol-5-yl]amino]-2-oxoethyl]-N-ethyl-3-methylbutanamide (CID 42732139) is N-[2-[[3-tert-butyl-1-(2-chlorophenyl)pyrazol-5-yl]amino]-2-oxoethyl]-N-ethyl-3-methylbutanamide.
What is the SMILES notation for N-[2-[[3-tert-butyl-1-(2-chlorophenyl)pyrazol-5-yl]amino]-2-oxoethyl]-N-ethyl-3-methylbutanamide?
The canonical SMILES for N-[2-[[3-tert-butyl-1-(2-chlorophenyl)pyrazol-5-yl]amino]-2-oxoethyl]-N-ethyl-3-methylbutanamide is CCN(CC(=O)Nc1cc(C(C)(C)C)nn1-c1ccccc1Cl)C(=O)CC(C)C.
What is the InChIKey of N-[2-[[3-tert-butyl-1-(2-chlorophenyl)pyrazol-5-yl]amino]-2-oxoethyl]-N-ethyl-3-methylbutanamide?
The InChIKey is WMWUIIHSQWAAFC-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H31ClN4O2/c1-7-26(21(29)12-15(2)3)14-20(28)24-19-13-18(22(4,5)6)25-27(19)17-11-9-8-10-16(17)23/h8-11,13,15H,7,12,14H2,1-6H3,(H,24,28).
What are the key properties of N-[2-[[3-tert-butyl-1-(2-chlorophenyl)pyrazol-5-yl]amino]-2-oxoethyl]-N-ethyl-3-methylbutanamide?
N-[2-[[3-tert-butyl-1-(2-chlorophenyl)pyrazol-5-yl]amino]-2-oxoethyl]-N-ethyl-3-methylbutanamide has a molecular weight of 418.97 g/mol, XLogP of 4.66, 7 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-(2-chlorophenyl)pyrazol-5-yl]amino]-2-oxoethyl]-N-ethyl-3-methylbutanamide is sourced from PubChem (CID 42732139), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).