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

C24H25ClN4O3 — CID 31325871

IUPACN-[[1-[(2-chlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]methyl]-N-methyl-2-(3-oxo-1,4-benzoxazin-4-yl)acetamide
SMILESCc1nn(Cc2ccccc2Cl)c(C)c1CN(C)C(=O)CN1C(=O)COc2ccccc21
InChIInChI=1S/C24H25ClN4O3/c1-16-19(17(2)29(26-16)12-18-8-4-5-9-20(18)25)13-27(3)23(30)14-28-21-10-6-7-11-22(21)32-15-24(28)31/h4-11H,12-15H2,1-3H3
InChIKeyPJSGOKZWEUWUOI-UHFFFAOYSA-N
MW452.94 g/mol
LogP3.59
Rot. Bonds6

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

N-[[1-[(2-chlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]methyl]-N-methyl-2-(3-oxo-1,4-benzoxazin-4-yl)acetamide (PubChem CID 31325871) has the molecular formula C24H25ClN4O3 and a molecular weight of 452.94 g/mol. Its IUPAC name is N-[[1-[(2-chlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]methyl]-N-methyl-2-(3-oxo-1,4-benzoxazin-4-yl)acetamide.

Molecular Properties

Compound NameN-[[1-[(2-chlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]methyl]-N-methyl-2-(3-oxo-1,4-benzoxazin-4-yl)acetamide
PubChem CID31325871
Molecular FormulaC24H25ClN4O3
Molecular Weight452.94 g/mol
Exact Mass452.16
IUPAC NameN-[[1-[(2-chlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]methyl]-N-methyl-2-(3-oxo-1,4-benzoxazin-4-yl)acetamide
SMILESCc1nn(Cc2ccccc2Cl)c(C)c1CN(C)C(=O)CN1C(=O)COc2ccccc21
InChIInChI=1S/C24H25ClN4O3/c1-16-19(17(2)29(26-16)12-18-8-4-5-9-20(18)25)13-27(3)23(30)14-28-21-10-6-7-11-22(21)32-15-24(28)31/h4-11H,12-15H2,1-3H3
InChIKeyPJSGOKZWEUWUOI-UHFFFAOYSA-N
XLogP3.59
TPSA67.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.94
LogP ≤ 53.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[[1-[(2-chlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]methyl]-N-methyl-2-(3-oxo-1,4-benzoxazin-4-yl)acetamide?
The IUPAC name of N-[[1-[(2-chlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]methyl]-N-methyl-2-(3-oxo-1,4-benzoxazin-4-yl)acetamide (CID 31325871) is N-[[1-[(2-chlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]methyl]-N-methyl-2-(3-oxo-1,4-benzoxazin-4-yl)acetamide.
What is the SMILES notation for N-[[1-[(2-chlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]methyl]-N-methyl-2-(3-oxo-1,4-benzoxazin-4-yl)acetamide?
The canonical SMILES for N-[[1-[(2-chlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]methyl]-N-methyl-2-(3-oxo-1,4-benzoxazin-4-yl)acetamide is Cc1nn(Cc2ccccc2Cl)c(C)c1CN(C)C(=O)CN1C(=O)COc2ccccc21.
What is the InChIKey of N-[[1-[(2-chlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]methyl]-N-methyl-2-(3-oxo-1,4-benzoxazin-4-yl)acetamide?
The InChIKey is PJSGOKZWEUWUOI-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H25ClN4O3/c1-16-19(17(2)29(26-16)12-18-8-4-5-9-20(18)25)13-27(3)23(30)14-28-21-10-6-7-11-22(21)32-15-24(28)31/h4-11H,12-15H2,1-3H3.
What are the key properties of N-[[1-[(2-chlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]methyl]-N-methyl-2-(3-oxo-1,4-benzoxazin-4-yl)acetamide?
N-[[1-[(2-chlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]methyl]-N-methyl-2-(3-oxo-1,4-benzoxazin-4-yl)acetamide has a molecular weight of 452.94 g/mol, XLogP of 3.59, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[1-[(2-chlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]methyl]-N-methyl-2-(3-oxo-1,4-benzoxazin-4-yl)acetamide is sourced from PubChem (CID 31325871), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).