5-(1,3-benzodioxol-5-yl)-N-[1-[(3,4-dichlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-1,2-oxazole-3-carboxamide

C23H18Cl2N4O4 — CID 3245970

IUPAC5-(1,3-benzodioxol-5-yl)-N-[1-[(3,4-dichlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-1,2-oxazole-3-carboxamide
SMILESCc1nn(Cc2ccc(Cl)c(Cl)c2)c(C)c1NC(=O)c1cc(-c2ccc3c(c2)OCO3)on1
InChIInChI=1S/C23H18Cl2N4O4/c1-12-22(13(2)29(27-12)10-14-3-5-16(24)17(25)7-14)26-23(30)18-9-20(33-28-18)15-4-6-19-21(8-15)32-11-31-19/h3-9H,10-11H2,1-2H3,(H,26,30)
InChIKeyNNHLMYHULOANBF-UHFFFAOYSA-N
MW485.33 g/mol
LogP5.49
Rot. Bonds5

About 5-(1,3-benzodioxol-5-yl)-N-[1-[(3,4-dichlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-1,2-oxazole-3-carboxamide

5-(1,3-benzodioxol-5-yl)-N-[1-[(3,4-dichlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-1,2-oxazole-3-carboxamide (PubChem CID 3245970) has the molecular formula C23H18Cl2N4O4 and a molecular weight of 485.33 g/mol. Its IUPAC name is 5-(1,3-benzodioxol-5-yl)-N-[1-[(3,4-dichlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-1,2-oxazole-3-carboxamide.

Molecular Properties

Compound Name5-(1,3-benzodioxol-5-yl)-N-[1-[(3,4-dichlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-1,2-oxazole-3-carboxamide
PubChem CID3245970
Molecular FormulaC23H18Cl2N4O4
Molecular Weight485.33 g/mol
Exact Mass484.07
IUPAC Name5-(1,3-benzodioxol-5-yl)-N-[1-[(3,4-dichlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-1,2-oxazole-3-carboxamide
SMILESCc1nn(Cc2ccc(Cl)c(Cl)c2)c(C)c1NC(=O)c1cc(-c2ccc3c(c2)OCO3)on1
InChIInChI=1S/C23H18Cl2N4O4/c1-12-22(13(2)29(27-12)10-14-3-5-16(24)17(25)7-14)26-23(30)18-9-20(33-28-18)15-4-6-19-21(8-15)32-11-31-19/h3-9H,10-11H2,1-2H3,(H,26,30)
InChIKeyNNHLMYHULOANBF-UHFFFAOYSA-N
XLogP5.49
TPSA91.41 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500485.33
LogP ≤ 55.49
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-[1-[(3,4-dichlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-1,2-oxazole-3-carboxamide?
The IUPAC name of 5-(1,3-benzodioxol-5-yl)-N-[1-[(3,4-dichlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-1,2-oxazole-3-carboxamide (CID 3245970) is 5-(1,3-benzodioxol-5-yl)-N-[1-[(3,4-dichlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-1,2-oxazole-3-carboxamide.
What is the SMILES notation for 5-(1,3-benzodioxol-5-yl)-N-[1-[(3,4-dichlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-1,2-oxazole-3-carboxamide?
The canonical SMILES for 5-(1,3-benzodioxol-5-yl)-N-[1-[(3,4-dichlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-1,2-oxazole-3-carboxamide is Cc1nn(Cc2ccc(Cl)c(Cl)c2)c(C)c1NC(=O)c1cc(-c2ccc3c(c2)OCO3)on1.
What is the InChIKey of 5-(1,3-benzodioxol-5-yl)-N-[1-[(3,4-dichlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-1,2-oxazole-3-carboxamide?
The InChIKey is NNHLMYHULOANBF-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H18Cl2N4O4/c1-12-22(13(2)29(27-12)10-14-3-5-16(24)17(25)7-14)26-23(30)18-9-20(33-28-18)15-4-6-19-21(8-15)32-11-31-19/h3-9H,10-11H2,1-2H3,(H,26,30).
What are the key properties of 5-(1,3-benzodioxol-5-yl)-N-[1-[(3,4-dichlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-1,2-oxazole-3-carboxamide?
5-(1,3-benzodioxol-5-yl)-N-[1-[(3,4-dichlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-1,2-oxazole-3-carboxamide has a molecular weight of 485.33 g/mol, XLogP of 5.49, 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-[1-[(3,4-dichlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-1,2-oxazole-3-carboxamide is sourced from PubChem (CID 3245970), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).