3-(2,3-dimethoxyphenyl)-N-(5-methyl-2-phenylpyrazol-3-yl)-4,5-dihydro-1,2-oxazole-5-carboxamide

C22H22N4O4 — CID 5309216

IUPAC3-(2,3-dimethoxyphenyl)-N-(5-methyl-2-phenylpyrazol-3-yl)-4,5-dihydro-1,2-oxazole-5-carboxamide
SMILESCOc1cccc(C2=NOC(C(=O)Nc3cc(C)nn3-c3ccccc3)C2)c1OC
InChIInChI=1S/C22H22N4O4/c1-14-12-20(26(24-14)15-8-5-4-6-9-15)23-22(27)19-13-17(25-30-19)16-10-7-11-18(28-2)21(16)29-3/h4-12,19H,13H2,1-3H3,(H,23,27)
InChIKeyKHLPLJDBBNCASQ-UHFFFAOYSA-N
MW406.44 g/mol
LogP3.33
Rot. Bonds6

About 3-(2,3-dimethoxyphenyl)-N-(5-methyl-2-phenylpyrazol-3-yl)-4,5-dihydro-1,2-oxazole-5-carboxamide

3-(2,3-dimethoxyphenyl)-N-(5-methyl-2-phenylpyrazol-3-yl)-4,5-dihydro-1,2-oxazole-5-carboxamide (PubChem CID 5309216) has the molecular formula C22H22N4O4 and a molecular weight of 406.44 g/mol. Its IUPAC name is 3-(2,3-dimethoxyphenyl)-N-(5-methyl-2-phenylpyrazol-3-yl)-4,5-dihydro-1,2-oxazole-5-carboxamide.

Molecular Properties

Compound Name3-(2,3-dimethoxyphenyl)-N-(5-methyl-2-phenylpyrazol-3-yl)-4,5-dihydro-1,2-oxazole-5-carboxamide
PubChem CID5309216
Molecular FormulaC22H22N4O4
Molecular Weight406.44 g/mol
Exact Mass406.16
IUPAC Name3-(2,3-dimethoxyphenyl)-N-(5-methyl-2-phenylpyrazol-3-yl)-4,5-dihydro-1,2-oxazole-5-carboxamide
SMILESCOc1cccc(C2=NOC(C(=O)Nc3cc(C)nn3-c3ccccc3)C2)c1OC
InChIInChI=1S/C22H22N4O4/c1-14-12-20(26(24-14)15-8-5-4-6-9-15)23-22(27)19-13-17(25-30-19)16-10-7-11-18(28-2)21(16)29-3/h4-12,19H,13H2,1-3H3,(H,23,27)
InChIKeyKHLPLJDBBNCASQ-UHFFFAOYSA-N
XLogP3.33
TPSA86.97 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.44
LogP ≤ 53.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 3-(2,3-dimethoxyphenyl)-N-(5-methyl-2-phenylpyrazol-3-yl)-4,5-dihydro-1,2-oxazole-5-carboxamide?
The IUPAC name of 3-(2,3-dimethoxyphenyl)-N-(5-methyl-2-phenylpyrazol-3-yl)-4,5-dihydro-1,2-oxazole-5-carboxamide (CID 5309216) is 3-(2,3-dimethoxyphenyl)-N-(5-methyl-2-phenylpyrazol-3-yl)-4,5-dihydro-1,2-oxazole-5-carboxamide.
What is the SMILES notation for 3-(2,3-dimethoxyphenyl)-N-(5-methyl-2-phenylpyrazol-3-yl)-4,5-dihydro-1,2-oxazole-5-carboxamide?
The canonical SMILES for 3-(2,3-dimethoxyphenyl)-N-(5-methyl-2-phenylpyrazol-3-yl)-4,5-dihydro-1,2-oxazole-5-carboxamide is COc1cccc(C2=NOC(C(=O)Nc3cc(C)nn3-c3ccccc3)C2)c1OC.
What is the InChIKey of 3-(2,3-dimethoxyphenyl)-N-(5-methyl-2-phenylpyrazol-3-yl)-4,5-dihydro-1,2-oxazole-5-carboxamide?
The InChIKey is KHLPLJDBBNCASQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22N4O4/c1-14-12-20(26(24-14)15-8-5-4-6-9-15)23-22(27)19-13-17(25-30-19)16-10-7-11-18(28-2)21(16)29-3/h4-12,19H,13H2,1-3H3,(H,23,27).
What are the key properties of 3-(2,3-dimethoxyphenyl)-N-(5-methyl-2-phenylpyrazol-3-yl)-4,5-dihydro-1,2-oxazole-5-carboxamide?
3-(2,3-dimethoxyphenyl)-N-(5-methyl-2-phenylpyrazol-3-yl)-4,5-dihydro-1,2-oxazole-5-carboxamide has a molecular weight of 406.44 g/mol, XLogP of 3.33, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2,3-dimethoxyphenyl)-N-(5-methyl-2-phenylpyrazol-3-yl)-4,5-dihydro-1,2-oxazole-5-carboxamide is sourced from PubChem (CID 5309216), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).