3-[[3-(4-ethoxycarbonylphenoxy)-5-[(2S)-1-methoxypropan-2-yl]oxybenzoyl]amino]pyrazole-1-carboxylic acid

C24H25N3O8 — CID 66920856

IUPAC3-[[3-(4-ethoxycarbonylphenoxy)-5-[(2S)-1-methoxypropan-2-yl]oxybenzoyl]amino]pyrazole-1-carboxylic acid
SMILESCCOC(=O)c1ccc(Oc2cc(O[C@@H](C)COC)cc(C(=O)Nc3ccn(C(=O)O)n3)c2)cc1
InChIInChI=1S/C24H25N3O8/c1-4-33-23(29)16-5-7-18(8-6-16)35-20-12-17(11-19(13-20)34-15(2)14-32-3)22(28)25-21-9-10-27(26-21)24(30)31/h5-13,15H,4,14H2,1-3H3,(H,30,31)(H,25,26,28)/t15-/m0/s1
InChIKeyXIMWTZPDRYLDTD-HNNXBMFYSA-N
MW483.48 g/mol
LogP4.04
Rot. Bonds10

About 3-[[3-(4-ethoxycarbonylphenoxy)-5-[(2S)-1-methoxypropan-2-yl]oxybenzoyl]amino]pyrazole-1-carboxylic acid

3-[[3-(4-ethoxycarbonylphenoxy)-5-[(2S)-1-methoxypropan-2-yl]oxybenzoyl]amino]pyrazole-1-carboxylic acid (PubChem CID 66920856) has the molecular formula C24H25N3O8 and a molecular weight of 483.48 g/mol. Its IUPAC name is 3-[[3-(4-ethoxycarbonylphenoxy)-5-[(2S)-1-methoxypropan-2-yl]oxybenzoyl]amino]pyrazole-1-carboxylic acid.

Molecular Properties

Compound Name3-[[3-(4-ethoxycarbonylphenoxy)-5-[(2S)-1-methoxypropan-2-yl]oxybenzoyl]amino]pyrazole-1-carboxylic acid
PubChem CID66920856
Molecular FormulaC24H25N3O8
Molecular Weight483.48 g/mol
Exact Mass483.16
IUPAC Name3-[[3-(4-ethoxycarbonylphenoxy)-5-[(2S)-1-methoxypropan-2-yl]oxybenzoyl]amino]pyrazole-1-carboxylic acid
SMILESCCOC(=O)c1ccc(Oc2cc(O[C@@H](C)COC)cc(C(=O)Nc3ccn(C(=O)O)n3)c2)cc1
InChIInChI=1S/C24H25N3O8/c1-4-33-23(29)16-5-7-18(8-6-16)35-20-12-17(11-19(13-20)34-15(2)14-32-3)22(28)25-21-9-10-27(26-21)24(30)31/h5-13,15H,4,14H2,1-3H3,(H,30,31)(H,25,26,28)/t15-/m0/s1
InChIKeyXIMWTZPDRYLDTD-HNNXBMFYSA-N
XLogP4.04
TPSA138.21 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500483.48
LogP ≤ 54.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze 3-[[3-(4-ethoxycarbonylphenoxy)-5-[(2S)-1-methoxypropan-2-yl]oxybenzoyl]amino]pyrazole-1-carboxylic acid with MolForge

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Related Compounds

3-[[3-hydroxy-5-[(2S)-1-methoxypropan-2-yl]oxybenzoyl]amino]pyrazole-1-carboxylic acid
CID 66921093
4-[3-(1-methoxypropan-2-yloxy)-5-[(1-methylpyrazol-3-yl)carbamoyl]phenoxy]benzoic acid
CID 67489349
4-[3-[(2S)-1-methoxypropan-2-yl]oxy-5-[(1-methylpyrazol-3-yl)carbamoyl]phenoxy]benzoic acid
CID 58133630
3-[4-[(Z)-N'-hydroxycarbamimidoyl]phenoxy]-5-[(2S)-1-methoxypropan-2-yl]oxy-N-(1-methylpyrazol-3-yl)benzamide
CID 59346898
3-(4-cyanophenoxy)-5-[(2S)-1-methoxypropan-2-yl]oxy-N-(1-methylpyrazol-3-yl)benzamide
CID 11654366
3-(1-methoxypropan-2-yloxy)-N-(1-methylpyrazol-3-yl)-5-[4-(pyrrolidine-1-carbonyl)phenoxy]benzamide
CID 71021574
3-[[3-[(2S)-1-methoxypropan-2-yl]oxy-5-(4-methylsulfonylphenoxy)benzoyl]amino]-5-methylpyrazole-1-carboxylic acid
CID 66921267
3-[4-(dimethylsulfamoyl)phenoxy]-N-(1-ethylpyrazol-3-yl)-5-[(2S)-1-methoxypropan-2-yl]oxybenzamide
CID 140540583
3-[4-(dimethylsulfamoyl)phenoxy]-5-(1-methoxypropan-2-yloxy)-N-(1-methylpyrazol-3-yl)benzamide
CID 69187173
3-[4-[2-(1-bicyclo[2.2.0]hexanyl)propanoyl]phenoxy]-5-[(2S)-1-methoxypropan-2-yl]oxy-N-(1-methylpyrazol-3-yl)benzamide
CID 143092212
tert-butyl 3-[[3-hydroxy-5-[(2S)-1-methoxypropan-2-yl]oxybenzoyl]amino]pyrazole-1-carboxylate
CID 59127185
6-[[3-(3-ethoxyphenoxy)-5-[(2S)-1-methoxypropan-2-yl]oxybenzoyl]amino]pyridine-3-carboxylic acid
CID 11317268

Frequently Asked Questions

What is the IUPAC name of 3-[[3-(4-ethoxycarbonylphenoxy)-5-[(2S)-1-methoxypropan-2-yl]oxybenzoyl]amino]pyrazole-1-carboxylic acid?
The IUPAC name of 3-[[3-(4-ethoxycarbonylphenoxy)-5-[(2S)-1-methoxypropan-2-yl]oxybenzoyl]amino]pyrazole-1-carboxylic acid (CID 66920856) is 3-[[3-(4-ethoxycarbonylphenoxy)-5-[(2S)-1-methoxypropan-2-yl]oxybenzoyl]amino]pyrazole-1-carboxylic acid.
What is the SMILES notation for 3-[[3-(4-ethoxycarbonylphenoxy)-5-[(2S)-1-methoxypropan-2-yl]oxybenzoyl]amino]pyrazole-1-carboxylic acid?
The canonical SMILES for 3-[[3-(4-ethoxycarbonylphenoxy)-5-[(2S)-1-methoxypropan-2-yl]oxybenzoyl]amino]pyrazole-1-carboxylic acid is CCOC(=O)c1ccc(Oc2cc(O[C@@H](C)COC)cc(C(=O)Nc3ccn(C(=O)O)n3)c2)cc1.
What is the InChIKey of 3-[[3-(4-ethoxycarbonylphenoxy)-5-[(2S)-1-methoxypropan-2-yl]oxybenzoyl]amino]pyrazole-1-carboxylic acid?
The InChIKey is XIMWTZPDRYLDTD-HNNXBMFYSA-N. The full InChI is InChI=1S/C24H25N3O8/c1-4-33-23(29)16-5-7-18(8-6-16)35-20-12-17(11-19(13-20)34-15(2)14-32-3)22(28)25-21-9-10-27(26-21)24(30)31/h5-13,15H,4,14H2,1-3H3,(H,30,31)(H,25,26,28)/t15-/m0/s1.
What are the key properties of 3-[[3-(4-ethoxycarbonylphenoxy)-5-[(2S)-1-methoxypropan-2-yl]oxybenzoyl]amino]pyrazole-1-carboxylic acid?
3-[[3-(4-ethoxycarbonylphenoxy)-5-[(2S)-1-methoxypropan-2-yl]oxybenzoyl]amino]pyrazole-1-carboxylic acid has a molecular weight of 483.48 g/mol, XLogP of 4.04, 10 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[3-(4-ethoxycarbonylphenoxy)-5-[(2S)-1-methoxypropan-2-yl]oxybenzoyl]amino]pyrazole-1-carboxylic acid is sourced from PubChem (CID 66920856), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).