5-(4-methoxyphenyl)-3-[methyl-[2-(1H-pyrazol-4-yl)ethyl]amino]-1,2-oxazole-4-carboxylic acid

C17H18N4O4 — CID 163317140

IUPAC5-(4-methoxyphenyl)-3-[methyl-[2-(1H-pyrazol-4-yl)ethyl]amino]-1,2-oxazole-4-carboxylic acid
SMILESCOc1ccc(-c2onc(N(C)CCc3cn[nH]c3)c2C(=O)O)cc1
InChIInChI=1S/C17H18N4O4/c1-21(8-7-11-9-18-19-10-11)16-14(17(22)23)15(25-20-16)12-3-5-13(24-2)6-4-12/h3-6,9-10H,7-8H2,1-2H3,(H,18,19)(H,22,23)
InChIKeyUWMPQBMBEXRXSV-UHFFFAOYSA-N
MW342.36 g/mol
LogP2.45
Rot. Bonds7

About 5-(4-methoxyphenyl)-3-[methyl-[2-(1H-pyrazol-4-yl)ethyl]amino]-1,2-oxazole-4-carboxylic acid

5-(4-methoxyphenyl)-3-[methyl-[2-(1H-pyrazol-4-yl)ethyl]amino]-1,2-oxazole-4-carboxylic acid (PubChem CID 163317140) has the molecular formula C17H18N4O4 and a molecular weight of 342.36 g/mol. Its IUPAC name is 5-(4-methoxyphenyl)-3-[methyl-[2-(1H-pyrazol-4-yl)ethyl]amino]-1,2-oxazole-4-carboxylic acid.

Molecular Properties

Compound Name5-(4-methoxyphenyl)-3-[methyl-[2-(1H-pyrazol-4-yl)ethyl]amino]-1,2-oxazole-4-carboxylic acid
PubChem CID163317140
Molecular FormulaC17H18N4O4
Molecular Weight342.36 g/mol
Exact Mass342.13
IUPAC Name5-(4-methoxyphenyl)-3-[methyl-[2-(1H-pyrazol-4-yl)ethyl]amino]-1,2-oxazole-4-carboxylic acid
SMILESCOc1ccc(-c2onc(N(C)CCc3cn[nH]c3)c2C(=O)O)cc1
InChIInChI=1S/C17H18N4O4/c1-21(8-7-11-9-18-19-10-11)16-14(17(22)23)15(25-20-16)12-3-5-13(24-2)6-4-12/h3-6,9-10H,7-8H2,1-2H3,(H,18,19)(H,22,23)
InChIKeyUWMPQBMBEXRXSV-UHFFFAOYSA-N
XLogP2.45
TPSA104.48 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.36
LogP ≤ 52.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

3-[(1,3-dimethylpyrrolidin-3-yl)methyl-methylamino]-5-(4-methoxyphenyl)-1,2-oxazole-4-carboxylic acid
CID 166621272
5-(4-chlorophenyl)-3-[2-(dimethylamino)ethyl-methylamino]-1,2-oxazole-4-carboxylic acid
CID 163317800
2-[methyl-[2-(1H-pyrazol-4-yl)ethyl]amino]quinoline-4-carboxylic acid
CID 50806130
3-[[3-(dimethylamino)-2-methylpropyl]amino]-5-(4-methoxyphenyl)-1,2-oxazole-4-carboxylic acid
CID 135117861
5-(4-methoxyphenyl)-3-pyrrolidin-1-yl-1,2-oxazole-4-carboxylic acid
CID 139598398
5-(4-fluoro-3-methoxyphenyl)-3-[methyl(2-pyrrolidin-1-ylethyl)amino]-1,2-oxazole-4-carboxylic acid
CID 135115467
6-(azepan-1-yl)-N-methyl-N-[2-(1H-pyrazol-4-yl)ethyl]-[1,2,5]oxadiazolo[3,4-b]pyrazin-5-amine
CID 42214302
N-methyl-2-phenyl-N-[2-(1H-pyrazol-4-yl)ethyl]-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-4-amine
CID 56753256
3-[[(2S)-1-hydroxy-3-methylbutan-2-yl]amino]-5-(4-methoxyphenyl)-1,2-oxazole-4-carboxylic acid
CID 135116460
4-amino-5-(4-methoxyphenyl)-1,2-oxazole-3-carboxylic acid
CID 82389839
acetic acid;5-(4-methoxyphenyl)-3-(piperidin-4-ylmethylamino)-1,2-oxazole-4-carboxylic acid
CID 154916482
3-[5-(4-methoxyphenyl)-3-methyl-1,2-oxazol-4-yl]propanoic acid
CID 82302127

Frequently Asked Questions

What is the IUPAC name of 5-(4-methoxyphenyl)-3-[methyl-[2-(1H-pyrazol-4-yl)ethyl]amino]-1,2-oxazole-4-carboxylic acid?
The IUPAC name of 5-(4-methoxyphenyl)-3-[methyl-[2-(1H-pyrazol-4-yl)ethyl]amino]-1,2-oxazole-4-carboxylic acid (CID 163317140) is 5-(4-methoxyphenyl)-3-[methyl-[2-(1H-pyrazol-4-yl)ethyl]amino]-1,2-oxazole-4-carboxylic acid.
What is the SMILES notation for 5-(4-methoxyphenyl)-3-[methyl-[2-(1H-pyrazol-4-yl)ethyl]amino]-1,2-oxazole-4-carboxylic acid?
The canonical SMILES for 5-(4-methoxyphenyl)-3-[methyl-[2-(1H-pyrazol-4-yl)ethyl]amino]-1,2-oxazole-4-carboxylic acid is COc1ccc(-c2onc(N(C)CCc3cn[nH]c3)c2C(=O)O)cc1.
What is the InChIKey of 5-(4-methoxyphenyl)-3-[methyl-[2-(1H-pyrazol-4-yl)ethyl]amino]-1,2-oxazole-4-carboxylic acid?
The InChIKey is UWMPQBMBEXRXSV-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18N4O4/c1-21(8-7-11-9-18-19-10-11)16-14(17(22)23)15(25-20-16)12-3-5-13(24-2)6-4-12/h3-6,9-10H,7-8H2,1-2H3,(H,18,19)(H,22,23).
What are the key properties of 5-(4-methoxyphenyl)-3-[methyl-[2-(1H-pyrazol-4-yl)ethyl]amino]-1,2-oxazole-4-carboxylic acid?
5-(4-methoxyphenyl)-3-[methyl-[2-(1H-pyrazol-4-yl)ethyl]amino]-1,2-oxazole-4-carboxylic acid has a molecular weight of 342.36 g/mol, XLogP of 2.45, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4-methoxyphenyl)-3-[methyl-[2-(1H-pyrazol-4-yl)ethyl]amino]-1,2-oxazole-4-carboxylic acid is sourced from PubChem (CID 163317140), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).