3-[[1-(2-chlorophenyl)-5-ethoxypyrazole-3-carbonyl]amino]-3-(2,3-dimethylphenyl)propanoic acid

C23H24ClN3O4 — CID 90094246

IUPAC3-[[1-(2-chlorophenyl)-5-ethoxypyrazole-3-carbonyl]amino]-3-(2,3-dimethylphenyl)propanoic acid
SMILESCCOc1cc(C(=O)NC(CC(=O)O)c2cccc(C)c2C)nn1-c1ccccc1Cl
InChIInChI=1S/C23H24ClN3O4/c1-4-31-21-12-19(26-27(21)20-11-6-5-10-17(20)24)23(30)25-18(13-22(28)29)16-9-7-8-14(2)15(16)3/h5-12,18H,4,13H2,1-3H3,(H,25,30)(H,28,29)
InChIKeyMFWBDYAOQHFAJP-UHFFFAOYSA-N
MW441.92 g/mol
LogP4.49
Rot. Bonds8

About 3-[[1-(2-chlorophenyl)-5-ethoxypyrazole-3-carbonyl]amino]-3-(2,3-dimethylphenyl)propanoic acid

3-[[1-(2-chlorophenyl)-5-ethoxypyrazole-3-carbonyl]amino]-3-(2,3-dimethylphenyl)propanoic acid (PubChem CID 90094246) has the molecular formula C23H24ClN3O4 and a molecular weight of 441.92 g/mol. Its IUPAC name is 3-[[1-(2-chlorophenyl)-5-ethoxypyrazole-3-carbonyl]amino]-3-(2,3-dimethylphenyl)propanoic acid.

Molecular Properties

Compound Name3-[[1-(2-chlorophenyl)-5-ethoxypyrazole-3-carbonyl]amino]-3-(2,3-dimethylphenyl)propanoic acid
PubChem CID90094246
Molecular FormulaC23H24ClN3O4
Molecular Weight441.92 g/mol
Exact Mass441.15
IUPAC Name3-[[1-(2-chlorophenyl)-5-ethoxypyrazole-3-carbonyl]amino]-3-(2,3-dimethylphenyl)propanoic acid
SMILESCCOc1cc(C(=O)NC(CC(=O)O)c2cccc(C)c2C)nn1-c1ccccc1Cl
InChIInChI=1S/C23H24ClN3O4/c1-4-31-21-12-19(26-27(21)20-11-6-5-10-17(20)24)23(30)25-18(13-22(28)29)16-9-7-8-14(2)15(16)3/h5-12,18H,4,13H2,1-3H3,(H,25,30)(H,28,29)
InChIKeyMFWBDYAOQHFAJP-UHFFFAOYSA-N
XLogP4.49
TPSA93.45 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.92
LogP ≤ 54.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

(3S)-3-(2,3-dichlorophenyl)-3-[[5-ethoxy-1-(2-fluorophenyl)pyrazole-3-carbonyl]amino]propanoic acid
CID 90093749
(3S)-3-(2,3-dimethylphenyl)-3-[[5-[(2S)-2-hydroxy-2,3,3-trimethylbutoxy]-1-phenylpyrazole-3-carbonyl]amino]propanoic acid
CID 67363508
(3S)-3-[[1-(2-chlorophenyl)-5-[(2R)-2-hydroxy-3,3-dimethylbutoxy]pyrazole-3-carbonyl]amino]-3-(2,4-dichlorophenyl)propanoic acid
CID 67361397
3-[[1-(2-chlorophenyl)-5-(2-hydroxy-3,3-dimethylbutoxy)pyrazole-3-carbonyl]amino]-3-phenylpropanoic acid
CID 71258061
3-[[1-(2-chlorophenyl)-5-(2-hydroxy-2,3,3-trimethylbutoxy)pyrazole-3-carbonyl]amino]-3-(4-methylphenyl)propanoic acid
CID 71257901
3-[[1-(2-chlorophenyl)-5-ethyl-1,2,4-triazole-3-carbonyl]amino]-3-(2-methylphenyl)propanoic acid
CID 71268928
(3S)-3-[[1-(2-fluorophenyl)-5-(2-hydroxy-2-methylbutoxy)pyrazole-3-carbonyl]amino]-3-(2-methylphenyl)propanoic acid
CID 90093922
(3S)-3-(2-chlorophenyl)-3-[[1-(2-fluorophenyl)-5-[(2S)-2-hydroxy-3,3-dimethylbutoxy]pyrazole-3-carbonyl]amino]propanoic acid
CID 71257915
3-(2-chlorophenyl)-3-[[1-(2-fluorophenyl)-5-(2-hydroxy-2,3-dimethylbutoxy)pyrazole-3-carbonyl]amino]propanoic acid
CID 71257645
(3S)-3-[[5-(cyclopropylmethoxy)-1-(2-fluorophenyl)pyrazole-3-carbonyl]amino]-3-(2,3-dichlorophenyl)propanoic acid
CID 90094139
(3S)-3-(2,3-dichlorophenyl)-3-[[1-(2-fluorophenyl)-5-[(2S)-2-hydroxy-2,3-dimethylbutoxy]pyrazole-3-carbonyl]amino]propanoic acid
CID 67362837
(3S)-3-[[1-(2-fluorophenyl)-5-(pyridin-2-ylmethoxy)pyrazole-3-carbonyl]amino]-3-(2-methylphenyl)propanoic acid
CID 90094194

Frequently Asked Questions

What is the IUPAC name of 3-[[1-(2-chlorophenyl)-5-ethoxypyrazole-3-carbonyl]amino]-3-(2,3-dimethylphenyl)propanoic acid?
The IUPAC name of 3-[[1-(2-chlorophenyl)-5-ethoxypyrazole-3-carbonyl]amino]-3-(2,3-dimethylphenyl)propanoic acid (CID 90094246) is 3-[[1-(2-chlorophenyl)-5-ethoxypyrazole-3-carbonyl]amino]-3-(2,3-dimethylphenyl)propanoic acid.
What is the SMILES notation for 3-[[1-(2-chlorophenyl)-5-ethoxypyrazole-3-carbonyl]amino]-3-(2,3-dimethylphenyl)propanoic acid?
The canonical SMILES for 3-[[1-(2-chlorophenyl)-5-ethoxypyrazole-3-carbonyl]amino]-3-(2,3-dimethylphenyl)propanoic acid is CCOc1cc(C(=O)NC(CC(=O)O)c2cccc(C)c2C)nn1-c1ccccc1Cl.
What is the InChIKey of 3-[[1-(2-chlorophenyl)-5-ethoxypyrazole-3-carbonyl]amino]-3-(2,3-dimethylphenyl)propanoic acid?
The InChIKey is MFWBDYAOQHFAJP-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24ClN3O4/c1-4-31-21-12-19(26-27(21)20-11-6-5-10-17(20)24)23(30)25-18(13-22(28)29)16-9-7-8-14(2)15(16)3/h5-12,18H,4,13H2,1-3H3,(H,25,30)(H,28,29).
What are the key properties of 3-[[1-(2-chlorophenyl)-5-ethoxypyrazole-3-carbonyl]amino]-3-(2,3-dimethylphenyl)propanoic acid?
3-[[1-(2-chlorophenyl)-5-ethoxypyrazole-3-carbonyl]amino]-3-(2,3-dimethylphenyl)propanoic acid has a molecular weight of 441.92 g/mol, XLogP of 4.49, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[1-(2-chlorophenyl)-5-ethoxypyrazole-3-carbonyl]amino]-3-(2,3-dimethylphenyl)propanoic acid is sourced from PubChem (CID 90094246), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).