3-[[3-[(2S)-1-methoxypropan-2-yl]oxy-5-(4-methylsulfonylphenoxy)benzoyl]amino]-5-methylpyrazole-1-carboxylic acid

C23H25N3O8S — CID 66921267

IUPAC3-[[3-[(2S)-1-methoxypropan-2-yl]oxy-5-(4-methylsulfonylphenoxy)benzoyl]amino]-5-methylpyrazole-1-carboxylic acid
SMILESCOC[C@H](C)Oc1cc(Oc2ccc(S(C)(=O)=O)cc2)cc(C(=O)Nc2cc(C)n(C(=O)O)n2)c1
InChIInChI=1S/C23H25N3O8S/c1-14-9-21(25-26(14)23(28)29)24-22(27)16-10-18(33-15(2)13-32-3)12-19(11-16)34-17-5-7-20(8-6-17)35(4,30)31/h5-12,15H,13H2,1-4H3,(H,28,29)(H,24,25,27)/t15-/m0/s1
InChIKeyBKIMTCXVXBSMRY-HNNXBMFYSA-N
MW503.53 g/mol
LogP3.58
Rot. Bonds9

About 3-[[3-[(2S)-1-methoxypropan-2-yl]oxy-5-(4-methylsulfonylphenoxy)benzoyl]amino]-5-methylpyrazole-1-carboxylic acid

3-[[3-[(2S)-1-methoxypropan-2-yl]oxy-5-(4-methylsulfonylphenoxy)benzoyl]amino]-5-methylpyrazole-1-carboxylic acid (PubChem CID 66921267) has the molecular formula C23H25N3O8S and a molecular weight of 503.53 g/mol. Its IUPAC name is 3-[[3-[(2S)-1-methoxypropan-2-yl]oxy-5-(4-methylsulfonylphenoxy)benzoyl]amino]-5-methylpyrazole-1-carboxylic acid.

Molecular Properties

Compound Name3-[[3-[(2S)-1-methoxypropan-2-yl]oxy-5-(4-methylsulfonylphenoxy)benzoyl]amino]-5-methylpyrazole-1-carboxylic acid
PubChem CID66921267
Molecular FormulaC23H25N3O8S
Molecular Weight503.53 g/mol
Exact Mass503.14
IUPAC Name3-[[3-[(2S)-1-methoxypropan-2-yl]oxy-5-(4-methylsulfonylphenoxy)benzoyl]amino]-5-methylpyrazole-1-carboxylic acid
SMILESCOC[C@H](C)Oc1cc(Oc2ccc(S(C)(=O)=O)cc2)cc(C(=O)Nc2cc(C)n(C(=O)O)n2)c1
InChIInChI=1S/C23H25N3O8S/c1-14-9-21(25-26(14)23(28)29)24-22(27)16-10-18(33-15(2)13-32-3)12-19(11-16)34-17-5-7-20(8-6-17)35(4,30)31/h5-12,15H,13H2,1-4H3,(H,28,29)(H,24,25,27)/t15-/m0/s1
InChIKeyBKIMTCXVXBSMRY-HNNXBMFYSA-N
XLogP3.58
TPSA146.05 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500503.53
LogP ≤ 53.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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Related Compounds

3-(1-methoxypropan-2-yloxy)-5-(4-methylsulfonylphenoxy)-N-(5-methyl-1,3,4-thiadiazol-2-yl)benzamide
CID 71021564
3-[[3-[(2S)-1-methoxypropan-2-yl]oxy-5-phenylmethoxybenzoyl]amino]-5-methylpyrazole-1-carboxylic acid
CID 66921195
3-[4-(dimethylsulfamoyl)phenoxy]-5-(1-methoxypropan-2-yloxy)-N-(1-methylpyrazol-3-yl)benzamide
CID 69187173
N-[1-(diethoxyphosphorylmethyl)-5-methylpyrazol-3-yl]-3-(2-methoxyethoxy)-5-(4-methylsulfonylphenoxy)benzamide
CID 87420234
N-[4-(hydroxymethyl)-1,3-thiazol-2-yl]-3-(1-methoxypropan-2-yloxy)-5-(4-methylsulfonylphenoxy)benzamide
CID 10028607
2-[(2R)-1-methoxypropan-2-yl]oxy-N-(1-methylpyrazol-3-yl)-6-(4-methylsulfonylphenoxy)pyridine-4-carboxamide
CID 67489794
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-(dimethylsulfamoyl)phenoxy]-N-(1-ethylpyrazol-3-yl)-5-[(2S)-1-methoxypropan-2-yl]oxybenzamide
CID 140540583
3-[[3-(4-ethoxycarbonylphenoxy)-5-[(2S)-1-methoxypropan-2-yl]oxybenzoyl]amino]pyrazole-1-carboxylic acid
CID 66920856
3-(1-hydroxypropan-2-yloxy)-5-(4-methylsulfonylphenoxy)-N-(2H-triazol-4-yl)benzamide
CID 23093083
3-[(2S)-1-hydroxypropan-2-yl]oxy-5-(4-methylsulfonylphenoxy)-N-(1,2,5-thiadiazol-3-yl)benzamide
CID 59811571

Frequently Asked Questions

What is the IUPAC name of 3-[[3-[(2S)-1-methoxypropan-2-yl]oxy-5-(4-methylsulfonylphenoxy)benzoyl]amino]-5-methylpyrazole-1-carboxylic acid?
The IUPAC name of 3-[[3-[(2S)-1-methoxypropan-2-yl]oxy-5-(4-methylsulfonylphenoxy)benzoyl]amino]-5-methylpyrazole-1-carboxylic acid (CID 66921267) is 3-[[3-[(2S)-1-methoxypropan-2-yl]oxy-5-(4-methylsulfonylphenoxy)benzoyl]amino]-5-methylpyrazole-1-carboxylic acid.
What is the SMILES notation for 3-[[3-[(2S)-1-methoxypropan-2-yl]oxy-5-(4-methylsulfonylphenoxy)benzoyl]amino]-5-methylpyrazole-1-carboxylic acid?
The canonical SMILES for 3-[[3-[(2S)-1-methoxypropan-2-yl]oxy-5-(4-methylsulfonylphenoxy)benzoyl]amino]-5-methylpyrazole-1-carboxylic acid is COC[C@H](C)Oc1cc(Oc2ccc(S(C)(=O)=O)cc2)cc(C(=O)Nc2cc(C)n(C(=O)O)n2)c1.
What is the InChIKey of 3-[[3-[(2S)-1-methoxypropan-2-yl]oxy-5-(4-methylsulfonylphenoxy)benzoyl]amino]-5-methylpyrazole-1-carboxylic acid?
The InChIKey is BKIMTCXVXBSMRY-HNNXBMFYSA-N. The full InChI is InChI=1S/C23H25N3O8S/c1-14-9-21(25-26(14)23(28)29)24-22(27)16-10-18(33-15(2)13-32-3)12-19(11-16)34-17-5-7-20(8-6-17)35(4,30)31/h5-12,15H,13H2,1-4H3,(H,28,29)(H,24,25,27)/t15-/m0/s1.
What are the key properties of 3-[[3-[(2S)-1-methoxypropan-2-yl]oxy-5-(4-methylsulfonylphenoxy)benzoyl]amino]-5-methylpyrazole-1-carboxylic acid?
3-[[3-[(2S)-1-methoxypropan-2-yl]oxy-5-(4-methylsulfonylphenoxy)benzoyl]amino]-5-methylpyrazole-1-carboxylic acid has a molecular weight of 503.53 g/mol, XLogP of 3.58, 9 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[3-[(2S)-1-methoxypropan-2-yl]oxy-5-(4-methylsulfonylphenoxy)benzoyl]amino]-5-methylpyrazole-1-carboxylic acid is sourced from PubChem (CID 66921267), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).