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

C22H21N3O4 — CID 42601308

IUPAC1-[[3-(4-methoxyphenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]-3-(2-methylphenyl)pyrazole-5-carboxylic acid
SMILESCOc1ccc(C2=NOC(Cn3nc(-c4ccccc4C)cc3C(=O)O)C2)cc1
InChIInChI=1S/C22H21N3O4/c1-14-5-3-4-6-18(14)20-12-21(22(26)27)25(23-20)13-17-11-19(24-29-17)15-7-9-16(28-2)10-8-15/h3-10,12,17H,11,13H2,1-2H3,(H,26,27)
InChIKeyHTQJUAWQBJZHHR-UHFFFAOYSA-N
MW391.43 g/mol
LogP3.76
Rot. Bonds6

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

1-[[3-(4-methoxyphenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]-3-(2-methylphenyl)pyrazole-5-carboxylic acid (PubChem CID 42601308) has the molecular formula C22H21N3O4 and a molecular weight of 391.43 g/mol. Its IUPAC name is 1-[[3-(4-methoxyphenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]-3-(2-methylphenyl)pyrazole-5-carboxylic acid.

Molecular Properties

Compound Name1-[[3-(4-methoxyphenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]-3-(2-methylphenyl)pyrazole-5-carboxylic acid
PubChem CID42601308
Molecular FormulaC22H21N3O4
Molecular Weight391.43 g/mol
Exact Mass391.15
IUPAC Name1-[[3-(4-methoxyphenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]-3-(2-methylphenyl)pyrazole-5-carboxylic acid
SMILESCOc1ccc(C2=NOC(Cn3nc(-c4ccccc4C)cc3C(=O)O)C2)cc1
InChIInChI=1S/C22H21N3O4/c1-14-5-3-4-6-18(14)20-12-21(22(26)27)25(23-20)13-17-11-19(24-29-17)15-7-9-16(28-2)10-8-15/h3-10,12,17H,11,13H2,1-2H3,(H,26,27)
InChIKeyHTQJUAWQBJZHHR-UHFFFAOYSA-N
XLogP3.76
TPSA85.94 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.43
LogP ≤ 53.76
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-(2-methylphenyl)pyrazole-5-carboxylic acid?
The IUPAC name of 1-[[3-(4-methoxyphenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]-3-(2-methylphenyl)pyrazole-5-carboxylic acid (CID 42601308) is 1-[[3-(4-methoxyphenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]-3-(2-methylphenyl)pyrazole-5-carboxylic acid.
What is the SMILES notation for 1-[[3-(4-methoxyphenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]-3-(2-methylphenyl)pyrazole-5-carboxylic acid?
The canonical SMILES for 1-[[3-(4-methoxyphenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]-3-(2-methylphenyl)pyrazole-5-carboxylic acid is COc1ccc(C2=NOC(Cn3nc(-c4ccccc4C)cc3C(=O)O)C2)cc1.
What is the InChIKey of 1-[[3-(4-methoxyphenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]-3-(2-methylphenyl)pyrazole-5-carboxylic acid?
The InChIKey is HTQJUAWQBJZHHR-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21N3O4/c1-14-5-3-4-6-18(14)20-12-21(22(26)27)25(23-20)13-17-11-19(24-29-17)15-7-9-16(28-2)10-8-15/h3-10,12,17H,11,13H2,1-2H3,(H,26,27).
What are the key properties of 1-[[3-(4-methoxyphenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]-3-(2-methylphenyl)pyrazole-5-carboxylic acid?
1-[[3-(4-methoxyphenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]-3-(2-methylphenyl)pyrazole-5-carboxylic acid has a molecular weight of 391.43 g/mol, XLogP of 3.76, 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-(2-methylphenyl)pyrazole-5-carboxylic acid is sourced from PubChem (CID 42601308), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).