N-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methyl]-N-methyl-2-(3-oxo-1,4-benzoxazin-4-yl)acetamide

C23H24N4O3 — CID 9205962

IUPACN-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methyl]-N-methyl-2-(3-oxo-1,4-benzoxazin-4-yl)acetamide
SMILESCc1nn(-c2ccccc2)c(C)c1CN(C)C(=O)CN1C(=O)COc2ccccc21
InChIInChI=1S/C23H24N4O3/c1-16-19(17(2)27(24-16)18-9-5-4-6-10-18)13-25(3)22(28)14-26-20-11-7-8-12-21(20)30-15-23(26)29/h4-12H,13-15H2,1-3H3
InChIKeyHEAMEOHHUSCFRM-UHFFFAOYSA-N
MW404.47 g/mol
LogP2.87
Rot. Bonds5

About N-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methyl]-N-methyl-2-(3-oxo-1,4-benzoxazin-4-yl)acetamide

N-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methyl]-N-methyl-2-(3-oxo-1,4-benzoxazin-4-yl)acetamide (PubChem CID 9205962) has the molecular formula C23H24N4O3 and a molecular weight of 404.47 g/mol. Its IUPAC name is N-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methyl]-N-methyl-2-(3-oxo-1,4-benzoxazin-4-yl)acetamide.

Molecular Properties

Compound NameN-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methyl]-N-methyl-2-(3-oxo-1,4-benzoxazin-4-yl)acetamide
PubChem CID9205962
Molecular FormulaC23H24N4O3
Molecular Weight404.47 g/mol
Exact Mass404.18
IUPAC NameN-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methyl]-N-methyl-2-(3-oxo-1,4-benzoxazin-4-yl)acetamide
SMILESCc1nn(-c2ccccc2)c(C)c1CN(C)C(=O)CN1C(=O)COc2ccccc21
InChIInChI=1S/C23H24N4O3/c1-16-19(17(2)27(24-16)18-9-5-4-6-10-18)13-25(3)22(28)14-26-20-11-7-8-12-21(20)30-15-23(26)29/h4-12H,13-15H2,1-3H3
InChIKeyHEAMEOHHUSCFRM-UHFFFAOYSA-N
XLogP2.87
TPSA67.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.47
LogP ≤ 52.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methyl]-N-methyl-2-(3-oxo-1,4-benzoxazin-4-yl)acetamide?
The IUPAC name of N-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methyl]-N-methyl-2-(3-oxo-1,4-benzoxazin-4-yl)acetamide (CID 9205962) is N-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methyl]-N-methyl-2-(3-oxo-1,4-benzoxazin-4-yl)acetamide.
What is the SMILES notation for N-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methyl]-N-methyl-2-(3-oxo-1,4-benzoxazin-4-yl)acetamide?
The canonical SMILES for N-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methyl]-N-methyl-2-(3-oxo-1,4-benzoxazin-4-yl)acetamide is Cc1nn(-c2ccccc2)c(C)c1CN(C)C(=O)CN1C(=O)COc2ccccc21.
What is the InChIKey of N-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methyl]-N-methyl-2-(3-oxo-1,4-benzoxazin-4-yl)acetamide?
The InChIKey is HEAMEOHHUSCFRM-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24N4O3/c1-16-19(17(2)27(24-16)18-9-5-4-6-10-18)13-25(3)22(28)14-26-20-11-7-8-12-21(20)30-15-23(26)29/h4-12H,13-15H2,1-3H3.
What are the key properties of N-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methyl]-N-methyl-2-(3-oxo-1,4-benzoxazin-4-yl)acetamide?
N-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methyl]-N-methyl-2-(3-oxo-1,4-benzoxazin-4-yl)acetamide has a molecular weight of 404.47 g/mol, XLogP of 2.87, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methyl]-N-methyl-2-(3-oxo-1,4-benzoxazin-4-yl)acetamide is sourced from PubChem (CID 9205962), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).