[2-[[3-tert-butyl-1-(2-chlorophenyl)pyrazol-5-yl]amino]-2-oxoethyl] 3-acetamido-3-phenylpropanoate

C26H29ClN4O4 — CID 42961327

IUPAC[2-[[3-tert-butyl-1-(2-chlorophenyl)pyrazol-5-yl]amino]-2-oxoethyl] 3-acetamido-3-phenylpropanoate
SMILESCC(=O)NC(CC(=O)OCC(=O)Nc1cc(C(C)(C)C)nn1-c1ccccc1Cl)c1ccccc1
InChIInChI=1S/C26H29ClN4O4/c1-17(32)28-20(18-10-6-5-7-11-18)14-25(34)35-16-24(33)29-23-15-22(26(2,3)4)30-31(23)21-13-9-8-12-19(21)27/h5-13,15,20H,14,16H2,1-4H3,(H,28,32)(H,29,33)
InChIKeyRNLZOEZETYFELQ-UHFFFAOYSA-N
MW497.00 g/mol
LogP4.57
Rot. Bonds8

About [2-[[3-tert-butyl-1-(2-chlorophenyl)pyrazol-5-yl]amino]-2-oxoethyl] 3-acetamido-3-phenylpropanoate

[2-[[3-tert-butyl-1-(2-chlorophenyl)pyrazol-5-yl]amino]-2-oxoethyl] 3-acetamido-3-phenylpropanoate (PubChem CID 42961327) has the molecular formula C26H29ClN4O4 and a molecular weight of 497.00 g/mol. Its IUPAC name is [2-[[3-tert-butyl-1-(2-chlorophenyl)pyrazol-5-yl]amino]-2-oxoethyl] 3-acetamido-3-phenylpropanoate.

Molecular Properties

Compound Name[2-[[3-tert-butyl-1-(2-chlorophenyl)pyrazol-5-yl]amino]-2-oxoethyl] 3-acetamido-3-phenylpropanoate
PubChem CID42961327
Molecular FormulaC26H29ClN4O4
Molecular Weight497.00 g/mol
Exact Mass496.19
IUPAC Name[2-[[3-tert-butyl-1-(2-chlorophenyl)pyrazol-5-yl]amino]-2-oxoethyl] 3-acetamido-3-phenylpropanoate
SMILESCC(=O)NC(CC(=O)OCC(=O)Nc1cc(C(C)(C)C)nn1-c1ccccc1Cl)c1ccccc1
InChIInChI=1S/C26H29ClN4O4/c1-17(32)28-20(18-10-6-5-7-11-18)14-25(34)35-16-24(33)29-23-15-22(26(2,3)4)30-31(23)21-13-9-8-12-19(21)27/h5-13,15,20H,14,16H2,1-4H3,(H,28,32)(H,29,33)
InChIKeyRNLZOEZETYFELQ-UHFFFAOYSA-N
XLogP4.57
TPSA102.32 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500497.00
LogP ≤ 54.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze [2-[[3-tert-butyl-1-(2-chlorophenyl)pyrazol-5-yl]amino]-2-oxoethyl] 3-acetamido-3-phenylpropanoate with MolForge

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Related Compounds

(3R)-N-[3-tert-butyl-1-(2-chlorophenyl)pyrazol-5-yl]-3,5,5-trimethylhexanamide
CID 7271313
[2-(2-chloro-4-methylanilino)-2-oxoethyl] (3S)-3-acetamido-3-phenylpropanoate
CID 7132905
[2-(4-tert-butylanilino)-2-oxoethyl] (3S)-3-acetamido-3-phenylpropanoate
CID 7132855
[2-(3-chloro-4-methylanilino)-2-oxoethyl] (3R)-3-acetamido-3-phenylpropanoate
CID 7132866
N-[2-[[3-tert-butyl-1-(2-chlorophenyl)pyrazol-5-yl]amino]-2-oxoethyl]-N-ethyl-3-methylbutanamide
CID 42732139
3-acetamido-N-[2-[2-chloro-5-(trifluoromethyl)phenyl]-5-methylpyrazol-3-yl]-3-phenylpropanamide
CID 55520113
N-[3-tert-butyl-1-(2-chlorophenyl)pyrazol-5-yl]-2-[(2,3-dichlorophenyl)carbamoyl-ethylamino]acetamide
CID 3918236
[2-[(3-tert-butyl-1-phenylpyrazol-5-yl)amino]-2-oxoethyl] 2-phenoxyacetate
CID 7696915
2-[benzyl(dimethylcarbamoyl)amino]-N-[3-tert-butyl-1-(2-chlorophenyl)pyrazol-5-yl]acetamide
CID 42736783
[2-oxo-2-(4-phenylanilino)ethyl] 3-acetamido-3-phenylpropanoate
CID 5180670
[2-oxo-2-(4-phenylanilino)ethyl] (3R)-3-acetamido-3-phenylpropanoate
CID 2120872
[2-(naphthalen-2-ylamino)-2-oxoethyl] (3S)-3-acetamido-3-phenylpropanoate
CID 7132916

Frequently Asked Questions

What is the IUPAC name of [2-[[3-tert-butyl-1-(2-chlorophenyl)pyrazol-5-yl]amino]-2-oxoethyl] 3-acetamido-3-phenylpropanoate?
The IUPAC name of [2-[[3-tert-butyl-1-(2-chlorophenyl)pyrazol-5-yl]amino]-2-oxoethyl] 3-acetamido-3-phenylpropanoate (CID 42961327) is [2-[[3-tert-butyl-1-(2-chlorophenyl)pyrazol-5-yl]amino]-2-oxoethyl] 3-acetamido-3-phenylpropanoate.
What is the SMILES notation for [2-[[3-tert-butyl-1-(2-chlorophenyl)pyrazol-5-yl]amino]-2-oxoethyl] 3-acetamido-3-phenylpropanoate?
The canonical SMILES for [2-[[3-tert-butyl-1-(2-chlorophenyl)pyrazol-5-yl]amino]-2-oxoethyl] 3-acetamido-3-phenylpropanoate is CC(=O)NC(CC(=O)OCC(=O)Nc1cc(C(C)(C)C)nn1-c1ccccc1Cl)c1ccccc1.
What is the InChIKey of [2-[[3-tert-butyl-1-(2-chlorophenyl)pyrazol-5-yl]amino]-2-oxoethyl] 3-acetamido-3-phenylpropanoate?
The InChIKey is RNLZOEZETYFELQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H29ClN4O4/c1-17(32)28-20(18-10-6-5-7-11-18)14-25(34)35-16-24(33)29-23-15-22(26(2,3)4)30-31(23)21-13-9-8-12-19(21)27/h5-13,15,20H,14,16H2,1-4H3,(H,28,32)(H,29,33).
What are the key properties of [2-[[3-tert-butyl-1-(2-chlorophenyl)pyrazol-5-yl]amino]-2-oxoethyl] 3-acetamido-3-phenylpropanoate?
[2-[[3-tert-butyl-1-(2-chlorophenyl)pyrazol-5-yl]amino]-2-oxoethyl] 3-acetamido-3-phenylpropanoate has a molecular weight of 497.00 g/mol, XLogP of 4.57, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[[3-tert-butyl-1-(2-chlorophenyl)pyrazol-5-yl]amino]-2-oxoethyl] 3-acetamido-3-phenylpropanoate is sourced from PubChem (CID 42961327), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).