3-chloro-4-[3-(1-methoxypropan-2-yloxy)-5-[(5-methyl-1H-pyrazol-3-yl)carbamoyl]phenoxy]benzoic acid

C22H22ClN3O6 — CID 143092244

IUPAC3-chloro-4-[3-(1-methoxypropan-2-yloxy)-5-[(5-methyl-1H-pyrazol-3-yl)carbamoyl]phenoxy]benzoic acid
SMILESCOCC(C)Oc1cc(Oc2ccc(C(=O)O)cc2Cl)cc(C(=O)Nc2cc(C)[nH]n2)c1
InChIInChI=1S/C22H22ClN3O6/c1-12-6-20(26-25-12)24-21(27)15-7-16(31-13(2)11-30-3)10-17(8-15)32-19-5-4-14(22(28)29)9-18(19)23/h4-10,13H,11H2,1-3H3,(H,28,29)(H2,24,25,26,27)
InChIKeyBHULLGLMQSJTKQ-UHFFFAOYSA-N
MW459.89 g/mol
LogP4.53
Rot. Bonds9

About 3-chloro-4-[3-(1-methoxypropan-2-yloxy)-5-[(5-methyl-1H-pyrazol-3-yl)carbamoyl]phenoxy]benzoic acid

3-chloro-4-[3-(1-methoxypropan-2-yloxy)-5-[(5-methyl-1H-pyrazol-3-yl)carbamoyl]phenoxy]benzoic acid (PubChem CID 143092244) has the molecular formula C22H22ClN3O6 and a molecular weight of 459.89 g/mol. Its IUPAC name is 3-chloro-4-[3-(1-methoxypropan-2-yloxy)-5-[(5-methyl-1H-pyrazol-3-yl)carbamoyl]phenoxy]benzoic acid.

Molecular Properties

Compound Name3-chloro-4-[3-(1-methoxypropan-2-yloxy)-5-[(5-methyl-1H-pyrazol-3-yl)carbamoyl]phenoxy]benzoic acid
PubChem CID143092244
Molecular FormulaC22H22ClN3O6
Molecular Weight459.89 g/mol
Exact Mass459.12
IUPAC Name3-chloro-4-[3-(1-methoxypropan-2-yloxy)-5-[(5-methyl-1H-pyrazol-3-yl)carbamoyl]phenoxy]benzoic acid
SMILESCOCC(C)Oc1cc(Oc2ccc(C(=O)O)cc2Cl)cc(C(=O)Nc2cc(C)[nH]n2)c1
InChIInChI=1S/C22H22ClN3O6/c1-12-6-20(26-25-12)24-21(27)15-7-16(31-13(2)11-30-3)10-17(8-15)32-19-5-4-14(22(28)29)9-18(19)23/h4-10,13H,11H2,1-3H3,(H,28,29)(H2,24,25,26,27)
InChIKeyBHULLGLMQSJTKQ-UHFFFAOYSA-N
XLogP4.53
TPSA122.77 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.89
LogP ≤ 54.53
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Related Compounds

6-[[3-(3-chlorophenoxy)-5-[(2S)-1-methoxypropan-2-yl]oxybenzoyl]amino]pyridine-3-carboxylic acid
CID 54585589
3-[(2S)-1-hydroxypropan-2-yl]oxy-N-(5-methyl-1H-pyrazol-3-yl)-5-[4-(trimethyl-λ4-sulfanyl)phenoxy]benzamide
CID 70858283
4-[3-[(2S)-1-methoxypropan-2-yl]oxy-5-[(1-methylpyrazol-3-yl)carbamoyl]phenoxy]benzoic acid
CID 58133630
4-[3-(1-methoxypropan-2-yloxy)-5-[(1-methylpyrazol-3-yl)carbamoyl]phenoxy]benzoic acid
CID 67489349
6-[[3-(3-ethoxyphenoxy)-5-[(2S)-1-methoxypropan-2-yl]oxybenzoyl]amino]pyridine-3-carboxylic acid
CID 11317268
3-[2-chloro-4-(2-methoxyethylsulfamoyl)phenoxy]-5-[(2S)-1-methoxypropan-2-yl]oxy-N-(1-methylpyrazol-3-yl)benzamide
CID 11671223
6-[[3-(2,2-difluoro-2-phenylethoxy)-5-(1-methoxypropan-2-yloxy)benzoyl]amino]pyridine-3-carboxylic acid
CID 73085606
3-chloro-4-hydroxy-N-(5-methyl-1H-pyrazol-3-yl)benzamide
CID 55031730
3-[[3-[(2S)-1-methoxypropan-2-yl]oxy-5-(4-methylsulfonylphenoxy)benzoyl]amino]-5-methylpyrazole-1-carboxylic acid
CID 66921267
3-[[3-(4-ethoxycarbonylphenoxy)-5-[(2S)-1-methoxypropan-2-yl]oxybenzoyl]amino]pyrazole-1-carboxylic acid
CID 66920856
3-[4-(azetidine-1-carbonyl)-2-chlorophenoxy]-5-[(2S)-1-[tert-butyl(dimethyl)silyl]oxypropan-2-yl]oxybenzoic acid
CID 59346910
methyl 6-[[3-hydroxy-5-[(2S)-1-methoxypropan-2-yl]oxybenzoyl]amino]pyridine-3-carboxylate
CID 58852339

Frequently Asked Questions

What is the IUPAC name of 3-chloro-4-[3-(1-methoxypropan-2-yloxy)-5-[(5-methyl-1H-pyrazol-3-yl)carbamoyl]phenoxy]benzoic acid?
The IUPAC name of 3-chloro-4-[3-(1-methoxypropan-2-yloxy)-5-[(5-methyl-1H-pyrazol-3-yl)carbamoyl]phenoxy]benzoic acid (CID 143092244) is 3-chloro-4-[3-(1-methoxypropan-2-yloxy)-5-[(5-methyl-1H-pyrazol-3-yl)carbamoyl]phenoxy]benzoic acid.
What is the SMILES notation for 3-chloro-4-[3-(1-methoxypropan-2-yloxy)-5-[(5-methyl-1H-pyrazol-3-yl)carbamoyl]phenoxy]benzoic acid?
The canonical SMILES for 3-chloro-4-[3-(1-methoxypropan-2-yloxy)-5-[(5-methyl-1H-pyrazol-3-yl)carbamoyl]phenoxy]benzoic acid is COCC(C)Oc1cc(Oc2ccc(C(=O)O)cc2Cl)cc(C(=O)Nc2cc(C)[nH]n2)c1.
What is the InChIKey of 3-chloro-4-[3-(1-methoxypropan-2-yloxy)-5-[(5-methyl-1H-pyrazol-3-yl)carbamoyl]phenoxy]benzoic acid?
The InChIKey is BHULLGLMQSJTKQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22ClN3O6/c1-12-6-20(26-25-12)24-21(27)15-7-16(31-13(2)11-30-3)10-17(8-15)32-19-5-4-14(22(28)29)9-18(19)23/h4-10,13H,11H2,1-3H3,(H,28,29)(H2,24,25,26,27).
What are the key properties of 3-chloro-4-[3-(1-methoxypropan-2-yloxy)-5-[(5-methyl-1H-pyrazol-3-yl)carbamoyl]phenoxy]benzoic acid?
3-chloro-4-[3-(1-methoxypropan-2-yloxy)-5-[(5-methyl-1H-pyrazol-3-yl)carbamoyl]phenoxy]benzoic acid has a molecular weight of 459.89 g/mol, XLogP of 4.53, 9 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-4-[3-(1-methoxypropan-2-yloxy)-5-[(5-methyl-1H-pyrazol-3-yl)carbamoyl]phenoxy]benzoic acid is sourced from PubChem (CID 143092244), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).