methyl 2-[4-[[4-[(5-chloro-2-ethoxybenzoyl)amino]-3,3-dimethylbutanoyl]amino]-2-methyl-5-oxo-1-phenylpyrazol-3-yl]acetate

C28H33ClN4O6 — CID 118332473

IUPACmethyl 2-[4-[[4-[(5-chloro-2-ethoxybenzoyl)amino]-3,3-dimethylbutanoyl]amino]-2-methyl-5-oxo-1-phenylpyrazol-3-yl]acetate
SMILESCCOc1ccc(Cl)cc1C(=O)NCC(C)(C)CC(=O)Nc1c(CC(=O)OC)n(C)n(-c2ccccc2)c1=O
InChIInChI=1S/C28H33ClN4O6/c1-6-39-22-13-12-18(29)14-20(22)26(36)30-17-28(2,3)16-23(34)31-25-21(15-24(35)38-5)32(4)33(27(25)37)19-10-8-7-9-11-19/h7-14H,6,15-17H2,1-5H3,(H,30,36)(H,31,34)
InChIKeyWIBGZNAYYJQHLI-UHFFFAOYSA-N
MW557.05 g/mol
LogP3.73
Rot. Bonds11

About methyl 2-[4-[[4-[(5-chloro-2-ethoxybenzoyl)amino]-3,3-dimethylbutanoyl]amino]-2-methyl-5-oxo-1-phenylpyrazol-3-yl]acetate

methyl 2-[4-[[4-[(5-chloro-2-ethoxybenzoyl)amino]-3,3-dimethylbutanoyl]amino]-2-methyl-5-oxo-1-phenylpyrazol-3-yl]acetate (PubChem CID 118332473) has the molecular formula C28H33ClN4O6 and a molecular weight of 557.05 g/mol. Its IUPAC name is methyl 2-[4-[[4-[(5-chloro-2-ethoxybenzoyl)amino]-3,3-dimethylbutanoyl]amino]-2-methyl-5-oxo-1-phenylpyrazol-3-yl]acetate.

Molecular Properties

Compound Namemethyl 2-[4-[[4-[(5-chloro-2-ethoxybenzoyl)amino]-3,3-dimethylbutanoyl]amino]-2-methyl-5-oxo-1-phenylpyrazol-3-yl]acetate
PubChem CID118332473
Molecular FormulaC28H33ClN4O6
Molecular Weight557.05 g/mol
Exact Mass556.21
IUPAC Namemethyl 2-[4-[[4-[(5-chloro-2-ethoxybenzoyl)amino]-3,3-dimethylbutanoyl]amino]-2-methyl-5-oxo-1-phenylpyrazol-3-yl]acetate
SMILESCCOc1ccc(Cl)cc1C(=O)NCC(C)(C)CC(=O)Nc1c(CC(=O)OC)n(C)n(-c2ccccc2)c1=O
InChIInChI=1S/C28H33ClN4O6/c1-6-39-22-13-12-18(29)14-20(22)26(36)30-17-28(2,3)16-23(34)31-25-21(15-24(35)38-5)32(4)33(27(25)37)19-10-8-7-9-11-19/h7-14H,6,15-17H2,1-5H3,(H,30,36)(H,31,34)
InChIKeyWIBGZNAYYJQHLI-UHFFFAOYSA-N
XLogP3.73
TPSA120.66 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500557.05
LogP ≤ 53.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[4-[[4-[(5-chloro-2-ethoxybenzoyl)amino]-3,3-dimethylbutanoyl]amino]-2-methyl-5-oxo-1-phenylpyrazol-3-yl]acetate?
The IUPAC name of methyl 2-[4-[[4-[(5-chloro-2-ethoxybenzoyl)amino]-3,3-dimethylbutanoyl]amino]-2-methyl-5-oxo-1-phenylpyrazol-3-yl]acetate (CID 118332473) is methyl 2-[4-[[4-[(5-chloro-2-ethoxybenzoyl)amino]-3,3-dimethylbutanoyl]amino]-2-methyl-5-oxo-1-phenylpyrazol-3-yl]acetate.
What is the SMILES notation for methyl 2-[4-[[4-[(5-chloro-2-ethoxybenzoyl)amino]-3,3-dimethylbutanoyl]amino]-2-methyl-5-oxo-1-phenylpyrazol-3-yl]acetate?
The canonical SMILES for methyl 2-[4-[[4-[(5-chloro-2-ethoxybenzoyl)amino]-3,3-dimethylbutanoyl]amino]-2-methyl-5-oxo-1-phenylpyrazol-3-yl]acetate is CCOc1ccc(Cl)cc1C(=O)NCC(C)(C)CC(=O)Nc1c(CC(=O)OC)n(C)n(-c2ccccc2)c1=O.
What is the InChIKey of methyl 2-[4-[[4-[(5-chloro-2-ethoxybenzoyl)amino]-3,3-dimethylbutanoyl]amino]-2-methyl-5-oxo-1-phenylpyrazol-3-yl]acetate?
The InChIKey is WIBGZNAYYJQHLI-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H33ClN4O6/c1-6-39-22-13-12-18(29)14-20(22)26(36)30-17-28(2,3)16-23(34)31-25-21(15-24(35)38-5)32(4)33(27(25)37)19-10-8-7-9-11-19/h7-14H,6,15-17H2,1-5H3,(H,30,36)(H,31,34).
What are the key properties of methyl 2-[4-[[4-[(5-chloro-2-ethoxybenzoyl)amino]-3,3-dimethylbutanoyl]amino]-2-methyl-5-oxo-1-phenylpyrazol-3-yl]acetate?
methyl 2-[4-[[4-[(5-chloro-2-ethoxybenzoyl)amino]-3,3-dimethylbutanoyl]amino]-2-methyl-5-oxo-1-phenylpyrazol-3-yl]acetate has a molecular weight of 557.05 g/mol, XLogP of 3.73, 11 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[4-[[4-[(5-chloro-2-ethoxybenzoyl)amino]-3,3-dimethylbutanoyl]amino]-2-methyl-5-oxo-1-phenylpyrazol-3-yl]acetate is sourced from PubChem (CID 118332473), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).