1-[[3-(4-methoxyphenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]-3-phenylpyrazole-5-carboxylic acid

C21H19N3O4 — CID 42601290

IUPAC1-[[3-(4-methoxyphenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]-3-phenylpyrazole-5-carboxylic acid
SMILESCOc1ccc(C2=NOC(Cn3nc(-c4ccccc4)cc3C(=O)O)C2)cc1
InChIInChI=1S/C21H19N3O4/c1-27-16-9-7-15(8-10-16)19-11-17(28-23-19)13-24-20(21(25)26)12-18(22-24)14-5-3-2-4-6-14/h2-10,12,17H,11,13H2,1H3,(H,25,26)
InChIKeyBDZNFGGDUISPLZ-UHFFFAOYSA-N
MW377.40 g/mol
LogP3.45
Rot. Bonds6

About 1-[[3-(4-methoxyphenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]-3-phenylpyrazole-5-carboxylic acid

1-[[3-(4-methoxyphenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]-3-phenylpyrazole-5-carboxylic acid (PubChem CID 42601290) has the molecular formula C21H19N3O4 and a molecular weight of 377.40 g/mol. Its IUPAC name is 1-[[3-(4-methoxyphenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]-3-phenylpyrazole-5-carboxylic acid.

Molecular Properties

Compound Name1-[[3-(4-methoxyphenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]-3-phenylpyrazole-5-carboxylic acid
PubChem CID42601290
Molecular FormulaC21H19N3O4
Molecular Weight377.40 g/mol
Exact Mass377.14
IUPAC Name1-[[3-(4-methoxyphenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]-3-phenylpyrazole-5-carboxylic acid
SMILESCOc1ccc(C2=NOC(Cn3nc(-c4ccccc4)cc3C(=O)O)C2)cc1
InChIInChI=1S/C21H19N3O4/c1-27-16-9-7-15(8-10-16)19-11-17(28-23-19)13-24-20(21(25)26)12-18(22-24)14-5-3-2-4-6-14/h2-10,12,17H,11,13H2,1H3,(H,25,26)
InChIKeyBDZNFGGDUISPLZ-UHFFFAOYSA-N
XLogP3.45
TPSA85.94 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.40
LogP ≤ 53.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-[[3-(4-methoxyphenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]-3-phenylpyrazole-5-carboxylic acid?
The IUPAC name of 1-[[3-(4-methoxyphenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]-3-phenylpyrazole-5-carboxylic acid (CID 42601290) is 1-[[3-(4-methoxyphenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]-3-phenylpyrazole-5-carboxylic acid.
What is the SMILES notation for 1-[[3-(4-methoxyphenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]-3-phenylpyrazole-5-carboxylic acid?
The canonical SMILES for 1-[[3-(4-methoxyphenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]-3-phenylpyrazole-5-carboxylic acid is COc1ccc(C2=NOC(Cn3nc(-c4ccccc4)cc3C(=O)O)C2)cc1.
What is the InChIKey of 1-[[3-(4-methoxyphenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]-3-phenylpyrazole-5-carboxylic acid?
The InChIKey is BDZNFGGDUISPLZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19N3O4/c1-27-16-9-7-15(8-10-16)19-11-17(28-23-19)13-24-20(21(25)26)12-18(22-24)14-5-3-2-4-6-14/h2-10,12,17H,11,13H2,1H3,(H,25,26).
What are the key properties of 1-[[3-(4-methoxyphenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]-3-phenylpyrazole-5-carboxylic acid?
1-[[3-(4-methoxyphenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]-3-phenylpyrazole-5-carboxylic acid has a molecular weight of 377.40 g/mol, XLogP of 3.45, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[3-(4-methoxyphenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]-3-phenylpyrazole-5-carboxylic acid is sourced from PubChem (CID 42601290), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).