5-(1,3-benzodioxol-5-yl)-N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-1,2-oxazole-3-carboxamide

C22H18N4O5 — CID 3242216

IUPAC5-(1,3-benzodioxol-5-yl)-N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-1,2-oxazole-3-carboxamide
SMILESCc1c(NC(=O)c2cc(-c3ccc4c(c3)OCO4)on2)c(=O)n(-c2ccccc2)n1C
InChIInChI=1S/C22H18N4O5/c1-13-20(22(28)26(25(13)2)15-6-4-3-5-7-15)23-21(27)16-11-18(31-24-16)14-8-9-17-19(10-14)30-12-29-17/h3-11H,12H2,1-2H3,(H,23,27)
InChIKeyPOILAADMAMLARG-UHFFFAOYSA-N
MW418.41 g/mol
LogP3.12
Rot. Bonds4

About 5-(1,3-benzodioxol-5-yl)-N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-1,2-oxazole-3-carboxamide

5-(1,3-benzodioxol-5-yl)-N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-1,2-oxazole-3-carboxamide (PubChem CID 3242216) has the molecular formula C22H18N4O5 and a molecular weight of 418.41 g/mol. Its IUPAC name is 5-(1,3-benzodioxol-5-yl)-N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-1,2-oxazole-3-carboxamide.

Molecular Properties

Compound Name5-(1,3-benzodioxol-5-yl)-N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-1,2-oxazole-3-carboxamide
PubChem CID3242216
Molecular FormulaC22H18N4O5
Molecular Weight418.41 g/mol
Exact Mass418.13
IUPAC Name5-(1,3-benzodioxol-5-yl)-N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-1,2-oxazole-3-carboxamide
SMILESCc1c(NC(=O)c2cc(-c3ccc4c(c3)OCO4)on2)c(=O)n(-c2ccccc2)n1C
InChIInChI=1S/C22H18N4O5/c1-13-20(22(28)26(25(13)2)15-6-4-3-5-7-15)23-21(27)16-11-18(31-24-16)14-8-9-17-19(10-14)30-12-29-17/h3-11H,12H2,1-2H3,(H,23,27)
InChIKeyPOILAADMAMLARG-UHFFFAOYSA-N
XLogP3.12
TPSA100.52 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.41
LogP ≤ 53.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 5-(1,3-benzodioxol-5-yl)-N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-1,2-oxazole-3-carboxamide?
The IUPAC name of 5-(1,3-benzodioxol-5-yl)-N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-1,2-oxazole-3-carboxamide (CID 3242216) is 5-(1,3-benzodioxol-5-yl)-N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-1,2-oxazole-3-carboxamide.
What is the SMILES notation for 5-(1,3-benzodioxol-5-yl)-N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-1,2-oxazole-3-carboxamide?
The canonical SMILES for 5-(1,3-benzodioxol-5-yl)-N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-1,2-oxazole-3-carboxamide is Cc1c(NC(=O)c2cc(-c3ccc4c(c3)OCO4)on2)c(=O)n(-c2ccccc2)n1C.
What is the InChIKey of 5-(1,3-benzodioxol-5-yl)-N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-1,2-oxazole-3-carboxamide?
The InChIKey is POILAADMAMLARG-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18N4O5/c1-13-20(22(28)26(25(13)2)15-6-4-3-5-7-15)23-21(27)16-11-18(31-24-16)14-8-9-17-19(10-14)30-12-29-17/h3-11H,12H2,1-2H3,(H,23,27).
What are the key properties of 5-(1,3-benzodioxol-5-yl)-N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-1,2-oxazole-3-carboxamide?
5-(1,3-benzodioxol-5-yl)-N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-1,2-oxazole-3-carboxamide has a molecular weight of 418.41 g/mol, XLogP of 3.12, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(1,3-benzodioxol-5-yl)-N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-1,2-oxazole-3-carboxamide is sourced from PubChem (CID 3242216), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).