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

C23H25N3O6 — CID 66921195

IUPAC3-[[3-[(2S)-1-methoxypropan-2-yl]oxy-5-phenylmethoxybenzoyl]amino]-5-methylpyrazole-1-carboxylic acid
SMILESCOC[C@H](C)Oc1cc(OCc2ccccc2)cc(C(=O)Nc2cc(C)n(C(=O)O)n2)c1
InChIInChI=1S/C23H25N3O6/c1-15-9-21(25-26(15)23(28)29)24-22(27)18-10-19(31-14-17-7-5-4-6-8-17)12-20(11-18)32-16(2)13-30-3/h4-12,16H,13-14H2,1-3H3,(H,28,29)(H,24,25,27)/t16-/m0/s1
InChIKeyRPSGAJJERUXBKO-INIZCTEOSA-N
MW439.47 g/mol
LogP3.96
Rot. Bonds9

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

3-[[3-[(2S)-1-methoxypropan-2-yl]oxy-5-phenylmethoxybenzoyl]amino]-5-methylpyrazole-1-carboxylic acid (PubChem CID 66921195) has the molecular formula C23H25N3O6 and a molecular weight of 439.47 g/mol. Its IUPAC name is 3-[[3-[(2S)-1-methoxypropan-2-yl]oxy-5-phenylmethoxybenzoyl]amino]-5-methylpyrazole-1-carboxylic acid.

Molecular Properties

Compound Name3-[[3-[(2S)-1-methoxypropan-2-yl]oxy-5-phenylmethoxybenzoyl]amino]-5-methylpyrazole-1-carboxylic acid
PubChem CID66921195
Molecular FormulaC23H25N3O6
Molecular Weight439.47 g/mol
Exact Mass439.17
IUPAC Name3-[[3-[(2S)-1-methoxypropan-2-yl]oxy-5-phenylmethoxybenzoyl]amino]-5-methylpyrazole-1-carboxylic acid
SMILESCOC[C@H](C)Oc1cc(OCc2ccccc2)cc(C(=O)Nc2cc(C)n(C(=O)O)n2)c1
InChIInChI=1S/C23H25N3O6/c1-15-9-21(25-26(15)23(28)29)24-22(27)18-10-19(31-14-17-7-5-4-6-8-17)12-20(11-18)32-16(2)13-30-3/h4-12,16H,13-14H2,1-3H3,(H,28,29)(H,24,25,27)/t16-/m0/s1
InChIKeyRPSGAJJERUXBKO-INIZCTEOSA-N
XLogP3.96
TPSA111.91 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.47
LogP ≤ 53.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze 3-[[3-[(2S)-1-methoxypropan-2-yl]oxy-5-phenylmethoxybenzoyl]amino]-5-methylpyrazole-1-carboxylic acid with MolForge

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Related Compounds

3-[[3-[(2S)-1-methoxypropan-2-yl]oxy-5-(4-methylsulfonylphenoxy)benzoyl]amino]-5-methylpyrazole-1-carboxylic acid
CID 66921267
methyl 3-[(2S)-1-methoxypropan-2-yl]oxy-5-phenylmethoxybenzoate;sulfane
CID 161286829
1-(1-methoxyethenyl)-3-[(2S)-1-methoxypropan-2-yl]oxy-5-phenylmethoxybenzene
CID 67489263
3-[(2S)-butan-2-yl]oxy-N-(5-methylpyrazin-2-yl)-5-phenylmethoxybenzamide
CID 143391703
3-[[3-hydroxy-5-[(2S)-1-methoxypropan-2-yl]oxybenzoyl]amino]pyrazole-1-carboxylic acid
CID 66921093
tert-butyl 3-[(3-phenylmethoxy-5-propan-2-yloxybenzoyl)amino]pyrazole-1-carboxylate
CID 57469201
N-[1-(diethoxyphosphorylmethyl)pyrazol-3-yl]-3-[(2S)-1-methoxypropan-2-yl]oxy-5-[(2S)-1-phenylpropan-2-yl]oxybenzamide;methane
CID 157488269
ethane;3-[(2S)-1-methoxypropan-2-yl]oxy-5-(2-phenylethoxy)benzoic acid
CID 143606642
N-[(Z)-1-amino-3-(ethylamino)prop-2-enylidene]-3-(1-methoxypropan-2-yloxy)-5-phenylmethoxybenzamide
CID 143336323
ethane;methyl (2E)-2-[[1-[[3-(1-methoxypropan-2-yloxy)-5-phenylmethoxybenzoyl]amino]propylideneamino]methylidene]butanoate
CID 143059938
methyl 3-[(2S)-butan-2-yl]oxy-5-phenylmethoxybenzoate
CID 59127096
6-[[3-(2,2-difluoro-2-phenylethoxy)-5-(1-methoxypropan-2-yloxy)benzoyl]amino]pyridine-3-carboxylic acid
CID 73085606

Frequently Asked Questions

What is the IUPAC name of 3-[[3-[(2S)-1-methoxypropan-2-yl]oxy-5-phenylmethoxybenzoyl]amino]-5-methylpyrazole-1-carboxylic acid?
The IUPAC name of 3-[[3-[(2S)-1-methoxypropan-2-yl]oxy-5-phenylmethoxybenzoyl]amino]-5-methylpyrazole-1-carboxylic acid (CID 66921195) is 3-[[3-[(2S)-1-methoxypropan-2-yl]oxy-5-phenylmethoxybenzoyl]amino]-5-methylpyrazole-1-carboxylic acid.
What is the SMILES notation for 3-[[3-[(2S)-1-methoxypropan-2-yl]oxy-5-phenylmethoxybenzoyl]amino]-5-methylpyrazole-1-carboxylic acid?
The canonical SMILES for 3-[[3-[(2S)-1-methoxypropan-2-yl]oxy-5-phenylmethoxybenzoyl]amino]-5-methylpyrazole-1-carboxylic acid is COC[C@H](C)Oc1cc(OCc2ccccc2)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-phenylmethoxybenzoyl]amino]-5-methylpyrazole-1-carboxylic acid?
The InChIKey is RPSGAJJERUXBKO-INIZCTEOSA-N. The full InChI is InChI=1S/C23H25N3O6/c1-15-9-21(25-26(15)23(28)29)24-22(27)18-10-19(31-14-17-7-5-4-6-8-17)12-20(11-18)32-16(2)13-30-3/h4-12,16H,13-14H2,1-3H3,(H,28,29)(H,24,25,27)/t16-/m0/s1.
What are the key properties of 3-[[3-[(2S)-1-methoxypropan-2-yl]oxy-5-phenylmethoxybenzoyl]amino]-5-methylpyrazole-1-carboxylic acid?
3-[[3-[(2S)-1-methoxypropan-2-yl]oxy-5-phenylmethoxybenzoyl]amino]-5-methylpyrazole-1-carboxylic acid has a molecular weight of 439.47 g/mol, XLogP of 3.96, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[3-[(2S)-1-methoxypropan-2-yl]oxy-5-phenylmethoxybenzoyl]amino]-5-methylpyrazole-1-carboxylic acid is sourced from PubChem (CID 66921195), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).