4-(5-acetamido-3-methyl-4-phenylpyrazol-1-yl)-N-(2,3-dihydro-1,4-benzodioxin-6-yl)benzamide

C27H24N4O4 — CID 46334824

IUPAC4-(5-acetamido-3-methyl-4-phenylpyrazol-1-yl)-N-(2,3-dihydro-1,4-benzodioxin-6-yl)benzamide
SMILESCC(=O)Nc1c(-c2ccccc2)c(C)nn1-c1ccc(C(=O)Nc2ccc3c(c2)OCCO3)cc1
InChIInChI=1S/C27H24N4O4/c1-17-25(19-6-4-3-5-7-19)26(28-18(2)32)31(30-17)22-11-8-20(9-12-22)27(33)29-21-10-13-23-24(16-21)35-15-14-34-23/h3-13,16H,14-15H2,1-2H3,(H,28,32)(H,29,33)
InChIKeyBGYPZPUXAGVVKL-UHFFFAOYSA-N
MW468.51 g/mol
LogP4.83
Rot. Bonds5

About 4-(5-acetamido-3-methyl-4-phenylpyrazol-1-yl)-N-(2,3-dihydro-1,4-benzodioxin-6-yl)benzamide

4-(5-acetamido-3-methyl-4-phenylpyrazol-1-yl)-N-(2,3-dihydro-1,4-benzodioxin-6-yl)benzamide (PubChem CID 46334824) has the molecular formula C27H24N4O4 and a molecular weight of 468.51 g/mol. Its IUPAC name is 4-(5-acetamido-3-methyl-4-phenylpyrazol-1-yl)-N-(2,3-dihydro-1,4-benzodioxin-6-yl)benzamide.

Molecular Properties

Compound Name4-(5-acetamido-3-methyl-4-phenylpyrazol-1-yl)-N-(2,3-dihydro-1,4-benzodioxin-6-yl)benzamide
PubChem CID46334824
Molecular FormulaC27H24N4O4
Molecular Weight468.51 g/mol
Exact Mass468.18
IUPAC Name4-(5-acetamido-3-methyl-4-phenylpyrazol-1-yl)-N-(2,3-dihydro-1,4-benzodioxin-6-yl)benzamide
SMILESCC(=O)Nc1c(-c2ccccc2)c(C)nn1-c1ccc(C(=O)Nc2ccc3c(c2)OCCO3)cc1
InChIInChI=1S/C27H24N4O4/c1-17-25(19-6-4-3-5-7-19)26(28-18(2)32)31(30-17)22-11-8-20(9-12-22)27(33)29-21-10-13-23-24(16-21)35-15-14-34-23/h3-13,16H,14-15H2,1-2H3,(H,28,32)(H,29,33)
InChIKeyBGYPZPUXAGVVKL-UHFFFAOYSA-N
XLogP4.83
TPSA94.48 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500468.51
LogP ≤ 54.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-(5-acetamido-3-methyl-4-phenylpyrazol-1-yl)-N-(2,3-dihydro-1,4-benzodioxin-6-yl)benzamide?
The IUPAC name of 4-(5-acetamido-3-methyl-4-phenylpyrazol-1-yl)-N-(2,3-dihydro-1,4-benzodioxin-6-yl)benzamide (CID 46334824) is 4-(5-acetamido-3-methyl-4-phenylpyrazol-1-yl)-N-(2,3-dihydro-1,4-benzodioxin-6-yl)benzamide.
What is the SMILES notation for 4-(5-acetamido-3-methyl-4-phenylpyrazol-1-yl)-N-(2,3-dihydro-1,4-benzodioxin-6-yl)benzamide?
The canonical SMILES for 4-(5-acetamido-3-methyl-4-phenylpyrazol-1-yl)-N-(2,3-dihydro-1,4-benzodioxin-6-yl)benzamide is CC(=O)Nc1c(-c2ccccc2)c(C)nn1-c1ccc(C(=O)Nc2ccc3c(c2)OCCO3)cc1.
What is the InChIKey of 4-(5-acetamido-3-methyl-4-phenylpyrazol-1-yl)-N-(2,3-dihydro-1,4-benzodioxin-6-yl)benzamide?
The InChIKey is BGYPZPUXAGVVKL-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H24N4O4/c1-17-25(19-6-4-3-5-7-19)26(28-18(2)32)31(30-17)22-11-8-20(9-12-22)27(33)29-21-10-13-23-24(16-21)35-15-14-34-23/h3-13,16H,14-15H2,1-2H3,(H,28,32)(H,29,33).
What are the key properties of 4-(5-acetamido-3-methyl-4-phenylpyrazol-1-yl)-N-(2,3-dihydro-1,4-benzodioxin-6-yl)benzamide?
4-(5-acetamido-3-methyl-4-phenylpyrazol-1-yl)-N-(2,3-dihydro-1,4-benzodioxin-6-yl)benzamide has a molecular weight of 468.51 g/mol, XLogP of 4.83, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(5-acetamido-3-methyl-4-phenylpyrazol-1-yl)-N-(2,3-dihydro-1,4-benzodioxin-6-yl)benzamide is sourced from PubChem (CID 46334824), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).