N-[(1-benzyl-3,5-dimethylpyrazol-4-yl)methyl]-3-(3-oxo-1,4-benzoxazin-4-yl)propanamide

C24H26N4O3 — CID 8944509

IUPACN-[(1-benzyl-3,5-dimethylpyrazol-4-yl)methyl]-3-(3-oxo-1,4-benzoxazin-4-yl)propanamide
SMILESCc1nn(Cc2ccccc2)c(C)c1CNC(=O)CCN1C(=O)COc2ccccc21
InChIInChI=1S/C24H26N4O3/c1-17-20(18(2)28(26-17)15-19-8-4-3-5-9-19)14-25-23(29)12-13-27-21-10-6-7-11-22(21)31-16-24(27)30/h3-11H,12-16H2,1-2H3,(H,25,29)
InChIKeyUVFSYRIKGCKDSD-UHFFFAOYSA-N
MW418.50 g/mol
LogP2.98
Rot. Bonds7

About N-[(1-benzyl-3,5-dimethylpyrazol-4-yl)methyl]-3-(3-oxo-1,4-benzoxazin-4-yl)propanamide

N-[(1-benzyl-3,5-dimethylpyrazol-4-yl)methyl]-3-(3-oxo-1,4-benzoxazin-4-yl)propanamide (PubChem CID 8944509) has the molecular formula C24H26N4O3 and a molecular weight of 418.50 g/mol. Its IUPAC name is N-[(1-benzyl-3,5-dimethylpyrazol-4-yl)methyl]-3-(3-oxo-1,4-benzoxazin-4-yl)propanamide.

Molecular Properties

Compound NameN-[(1-benzyl-3,5-dimethylpyrazol-4-yl)methyl]-3-(3-oxo-1,4-benzoxazin-4-yl)propanamide
PubChem CID8944509
Molecular FormulaC24H26N4O3
Molecular Weight418.50 g/mol
Exact Mass418.20
IUPAC NameN-[(1-benzyl-3,5-dimethylpyrazol-4-yl)methyl]-3-(3-oxo-1,4-benzoxazin-4-yl)propanamide
SMILESCc1nn(Cc2ccccc2)c(C)c1CNC(=O)CCN1C(=O)COc2ccccc21
InChIInChI=1S/C24H26N4O3/c1-17-20(18(2)28(26-17)15-19-8-4-3-5-9-19)14-25-23(29)12-13-27-21-10-6-7-11-22(21)31-16-24(27)30/h3-11H,12-16H2,1-2H3,(H,25,29)
InChIKeyUVFSYRIKGCKDSD-UHFFFAOYSA-N
XLogP2.98
TPSA76.46 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.50
LogP ≤ 52.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-[[4-(dimethylamino)phenyl]methyl]-3-(3-oxo-1,4-benzoxazin-4-yl)propanamide
CID 9305476
N-[(3-fluoro-4-methylphenyl)methyl]-3-(3-oxo-1,4-benzoxazin-4-yl)propanamide
CID 25316791
2,2-dimethyl-3-[3-(3-oxo-1,4-benzoxazin-4-yl)propanoylamino]propanoic acid
CID 119249168
2-amino-N-[(1-benzyl-3,5-dimethylpyrazol-4-yl)methyl]acetamide;hydrochloride
CID 119273855
3-(3-oxo-1,4-benzoxazin-4-yl)-N-[(4-propan-2-yloxyphenyl)methyl]propanamide
CID 46592990
4-amino-N-[(1-benzyl-3,5-dimethylpyrazol-4-yl)methyl]pentanamide;hydrochloride
CID 120559406
N-[(3,4-dimethoxyphenyl)methyl]-3-(3-oxo-1,4-benzoxazin-4-yl)propanamide
CID 17462579
N-[(1-benzyl-3,5-dimethylpyrazol-4-yl)methyl]-2-(2-methylphenyl)acetamide
CID 8944173
N-[(4-imidazol-1-ylphenyl)methyl]-3-(3-oxo-1,4-benzoxazin-4-yl)propanamide
CID 47081627
3-(3-oxo-1,4-benzoxazin-4-yl)-N-[(1-phenyl-5,6-dihydro-4H-cyclopenta[d]pyrazol-3-yl)methyl]propanamide
CID 55863201
N-(3-methylbutan-2-yl)-3-(3-oxo-1,4-benzoxazin-4-yl)propanamide
CID 46651113
N-[(1-benzyl-3,5-dimethylpyrazol-4-yl)methyl]-2-(cyclopropylmethylamino)acetamide
CID 119694423

Frequently Asked Questions

What is the IUPAC name of N-[(1-benzyl-3,5-dimethylpyrazol-4-yl)methyl]-3-(3-oxo-1,4-benzoxazin-4-yl)propanamide?
The IUPAC name of N-[(1-benzyl-3,5-dimethylpyrazol-4-yl)methyl]-3-(3-oxo-1,4-benzoxazin-4-yl)propanamide (CID 8944509) is N-[(1-benzyl-3,5-dimethylpyrazol-4-yl)methyl]-3-(3-oxo-1,4-benzoxazin-4-yl)propanamide.
What is the SMILES notation for N-[(1-benzyl-3,5-dimethylpyrazol-4-yl)methyl]-3-(3-oxo-1,4-benzoxazin-4-yl)propanamide?
The canonical SMILES for N-[(1-benzyl-3,5-dimethylpyrazol-4-yl)methyl]-3-(3-oxo-1,4-benzoxazin-4-yl)propanamide is Cc1nn(Cc2ccccc2)c(C)c1CNC(=O)CCN1C(=O)COc2ccccc21.
What is the InChIKey of N-[(1-benzyl-3,5-dimethylpyrazol-4-yl)methyl]-3-(3-oxo-1,4-benzoxazin-4-yl)propanamide?
The InChIKey is UVFSYRIKGCKDSD-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H26N4O3/c1-17-20(18(2)28(26-17)15-19-8-4-3-5-9-19)14-25-23(29)12-13-27-21-10-6-7-11-22(21)31-16-24(27)30/h3-11H,12-16H2,1-2H3,(H,25,29).
What are the key properties of N-[(1-benzyl-3,5-dimethylpyrazol-4-yl)methyl]-3-(3-oxo-1,4-benzoxazin-4-yl)propanamide?
N-[(1-benzyl-3,5-dimethylpyrazol-4-yl)methyl]-3-(3-oxo-1,4-benzoxazin-4-yl)propanamide has a molecular weight of 418.50 g/mol, XLogP of 2.98, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1-benzyl-3,5-dimethylpyrazol-4-yl)methyl]-3-(3-oxo-1,4-benzoxazin-4-yl)propanamide is sourced from PubChem (CID 8944509), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).