5-(1,3-benzodioxol-5-yl)-N-[3,5-dimethyl-1-[(4-methylphenyl)methyl]pyrazol-4-yl]-1,2-oxazole-3-carboxamide

C24H22N4O4 — CID 3245283

IUPAC5-(1,3-benzodioxol-5-yl)-N-[3,5-dimethyl-1-[(4-methylphenyl)methyl]pyrazol-4-yl]-1,2-oxazole-3-carboxamide
SMILESCc1ccc(Cn2nc(C)c(NC(=O)c3cc(-c4ccc5c(c4)OCO5)on3)c2C)cc1
InChIInChI=1S/C24H22N4O4/c1-14-4-6-17(7-5-14)12-28-16(3)23(15(2)26-28)25-24(29)19-11-21(32-27-19)18-8-9-20-22(10-18)31-13-30-20/h4-11H,12-13H2,1-3H3,(H,25,29)
InChIKeyNKOJLQNNTHTRAZ-UHFFFAOYSA-N
MW430.46 g/mol
LogP4.49
Rot. Bonds5

About 5-(1,3-benzodioxol-5-yl)-N-[3,5-dimethyl-1-[(4-methylphenyl)methyl]pyrazol-4-yl]-1,2-oxazole-3-carboxamide

5-(1,3-benzodioxol-5-yl)-N-[3,5-dimethyl-1-[(4-methylphenyl)methyl]pyrazol-4-yl]-1,2-oxazole-3-carboxamide (PubChem CID 3245283) has the molecular formula C24H22N4O4 and a molecular weight of 430.46 g/mol. Its IUPAC name is 5-(1,3-benzodioxol-5-yl)-N-[3,5-dimethyl-1-[(4-methylphenyl)methyl]pyrazol-4-yl]-1,2-oxazole-3-carboxamide.

Molecular Properties

Compound Name5-(1,3-benzodioxol-5-yl)-N-[3,5-dimethyl-1-[(4-methylphenyl)methyl]pyrazol-4-yl]-1,2-oxazole-3-carboxamide
PubChem CID3245283
Molecular FormulaC24H22N4O4
Molecular Weight430.46 g/mol
Exact Mass430.16
IUPAC Name5-(1,3-benzodioxol-5-yl)-N-[3,5-dimethyl-1-[(4-methylphenyl)methyl]pyrazol-4-yl]-1,2-oxazole-3-carboxamide
SMILESCc1ccc(Cn2nc(C)c(NC(=O)c3cc(-c4ccc5c(c4)OCO5)on3)c2C)cc1
InChIInChI=1S/C24H22N4O4/c1-14-4-6-17(7-5-14)12-28-16(3)23(15(2)26-28)25-24(29)19-11-21(32-27-19)18-8-9-20-22(10-18)31-13-30-20/h4-11H,12-13H2,1-3H3,(H,25,29)
InChIKeyNKOJLQNNTHTRAZ-UHFFFAOYSA-N
XLogP4.49
TPSA91.41 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.46
LogP ≤ 54.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 5-(1,3-benzodioxol-5-yl)-N-[3,5-dimethyl-1-[(4-methylphenyl)methyl]pyrazol-4-yl]-1,2-oxazole-3-carboxamide?
The IUPAC name of 5-(1,3-benzodioxol-5-yl)-N-[3,5-dimethyl-1-[(4-methylphenyl)methyl]pyrazol-4-yl]-1,2-oxazole-3-carboxamide (CID 3245283) is 5-(1,3-benzodioxol-5-yl)-N-[3,5-dimethyl-1-[(4-methylphenyl)methyl]pyrazol-4-yl]-1,2-oxazole-3-carboxamide.
What is the SMILES notation for 5-(1,3-benzodioxol-5-yl)-N-[3,5-dimethyl-1-[(4-methylphenyl)methyl]pyrazol-4-yl]-1,2-oxazole-3-carboxamide?
The canonical SMILES for 5-(1,3-benzodioxol-5-yl)-N-[3,5-dimethyl-1-[(4-methylphenyl)methyl]pyrazol-4-yl]-1,2-oxazole-3-carboxamide is Cc1ccc(Cn2nc(C)c(NC(=O)c3cc(-c4ccc5c(c4)OCO5)on3)c2C)cc1.
What is the InChIKey of 5-(1,3-benzodioxol-5-yl)-N-[3,5-dimethyl-1-[(4-methylphenyl)methyl]pyrazol-4-yl]-1,2-oxazole-3-carboxamide?
The InChIKey is NKOJLQNNTHTRAZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H22N4O4/c1-14-4-6-17(7-5-14)12-28-16(3)23(15(2)26-28)25-24(29)19-11-21(32-27-19)18-8-9-20-22(10-18)31-13-30-20/h4-11H,12-13H2,1-3H3,(H,25,29).
What are the key properties of 5-(1,3-benzodioxol-5-yl)-N-[3,5-dimethyl-1-[(4-methylphenyl)methyl]pyrazol-4-yl]-1,2-oxazole-3-carboxamide?
5-(1,3-benzodioxol-5-yl)-N-[3,5-dimethyl-1-[(4-methylphenyl)methyl]pyrazol-4-yl]-1,2-oxazole-3-carboxamide has a molecular weight of 430.46 g/mol, XLogP of 4.49, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(1,3-benzodioxol-5-yl)-N-[3,5-dimethyl-1-[(4-methylphenyl)methyl]pyrazol-4-yl]-1,2-oxazole-3-carboxamide is sourced from PubChem (CID 3245283), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).