N-[(1-benzyl-3-phenylpyrazol-4-yl)methyl]-2-(3-oxo-1,4-benzoxazin-4-yl)acetamide

C27H24N4O3 — CID 26117218

IUPACN-[(1-benzyl-3-phenylpyrazol-4-yl)methyl]-2-(3-oxo-1,4-benzoxazin-4-yl)acetamide
SMILESO=C(CN1C(=O)COc2ccccc21)NCc1cn(Cc2ccccc2)nc1-c1ccccc1
InChIInChI=1S/C27H24N4O3/c32-25(18-31-23-13-7-8-14-24(23)34-19-26(31)33)28-15-22-17-30(16-20-9-3-1-4-10-20)29-27(22)21-11-5-2-6-12-21/h1-14,17H,15-16,18-19H2,(H,28,32)
InChIKeyUEHNFPWKJAPVMA-UHFFFAOYSA-N
MW452.51 g/mol
LogP3.64
Rot. Bonds7

About N-[(1-benzyl-3-phenylpyrazol-4-yl)methyl]-2-(3-oxo-1,4-benzoxazin-4-yl)acetamide

N-[(1-benzyl-3-phenylpyrazol-4-yl)methyl]-2-(3-oxo-1,4-benzoxazin-4-yl)acetamide (PubChem CID 26117218) has the molecular formula C27H24N4O3 and a molecular weight of 452.51 g/mol. Its IUPAC name is N-[(1-benzyl-3-phenylpyrazol-4-yl)methyl]-2-(3-oxo-1,4-benzoxazin-4-yl)acetamide.

Molecular Properties

Compound NameN-[(1-benzyl-3-phenylpyrazol-4-yl)methyl]-2-(3-oxo-1,4-benzoxazin-4-yl)acetamide
PubChem CID26117218
Molecular FormulaC27H24N4O3
Molecular Weight452.51 g/mol
Exact Mass452.18
IUPAC NameN-[(1-benzyl-3-phenylpyrazol-4-yl)methyl]-2-(3-oxo-1,4-benzoxazin-4-yl)acetamide
SMILESO=C(CN1C(=O)COc2ccccc21)NCc1cn(Cc2ccccc2)nc1-c1ccccc1
InChIInChI=1S/C27H24N4O3/c32-25(18-31-23-13-7-8-14-24(23)34-19-26(31)33)28-15-22-17-30(16-20-9-3-1-4-10-20)29-27(22)21-11-5-2-6-12-21/h1-14,17H,15-16,18-19H2,(H,28,32)
InChIKeyUEHNFPWKJAPVMA-UHFFFAOYSA-N
XLogP3.64
TPSA76.46 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.51
LogP ≤ 53.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[(1-benzyl-3-phenylpyrazol-4-yl)methyl]-2-(3-oxo-1,4-benzoxazin-4-yl)acetamide?
The IUPAC name of N-[(1-benzyl-3-phenylpyrazol-4-yl)methyl]-2-(3-oxo-1,4-benzoxazin-4-yl)acetamide (CID 26117218) is N-[(1-benzyl-3-phenylpyrazol-4-yl)methyl]-2-(3-oxo-1,4-benzoxazin-4-yl)acetamide.
What is the SMILES notation for N-[(1-benzyl-3-phenylpyrazol-4-yl)methyl]-2-(3-oxo-1,4-benzoxazin-4-yl)acetamide?
The canonical SMILES for N-[(1-benzyl-3-phenylpyrazol-4-yl)methyl]-2-(3-oxo-1,4-benzoxazin-4-yl)acetamide is O=C(CN1C(=O)COc2ccccc21)NCc1cn(Cc2ccccc2)nc1-c1ccccc1.
What is the InChIKey of N-[(1-benzyl-3-phenylpyrazol-4-yl)methyl]-2-(3-oxo-1,4-benzoxazin-4-yl)acetamide?
The InChIKey is UEHNFPWKJAPVMA-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H24N4O3/c32-25(18-31-23-13-7-8-14-24(23)34-19-26(31)33)28-15-22-17-30(16-20-9-3-1-4-10-20)29-27(22)21-11-5-2-6-12-21/h1-14,17H,15-16,18-19H2,(H,28,32).
What are the key properties of N-[(1-benzyl-3-phenylpyrazol-4-yl)methyl]-2-(3-oxo-1,4-benzoxazin-4-yl)acetamide?
N-[(1-benzyl-3-phenylpyrazol-4-yl)methyl]-2-(3-oxo-1,4-benzoxazin-4-yl)acetamide has a molecular weight of 452.51 g/mol, XLogP of 3.64, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1-benzyl-3-phenylpyrazol-4-yl)methyl]-2-(3-oxo-1,4-benzoxazin-4-yl)acetamide is sourced from PubChem (CID 26117218), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).