N-benzyl-4-(3,5-dimethylpyrazol-1-yl)-4-oxobutanamide

C16H19N3O2 — CID 649887

IUPACN-benzyl-4-(3,5-dimethylpyrazol-1-yl)-4-oxobutanamide
SMILESCc1cc(C)n(C(=O)CCC(=O)NCc2ccccc2)n1
InChIInChI=1S/C16H19N3O2/c1-12-10-13(2)19(18-12)16(21)9-8-15(20)17-11-14-6-4-3-5-7-14/h3-7,10H,8-9,11H2,1-2H3,(H,17,20)
InChIKeyYHGQVBSXFPOXPE-UHFFFAOYSA-N
MW285.35 g/mol
LogP2.24
Rot. Bonds5

About N-benzyl-4-(3,5-dimethylpyrazol-1-yl)-4-oxobutanamide

N-benzyl-4-(3,5-dimethylpyrazol-1-yl)-4-oxobutanamide (PubChem CID 649887) has the molecular formula C16H19N3O2 and a molecular weight of 285.35 g/mol. Its IUPAC name is N-benzyl-4-(3,5-dimethylpyrazol-1-yl)-4-oxobutanamide.

Molecular Properties

Compound NameN-benzyl-4-(3,5-dimethylpyrazol-1-yl)-4-oxobutanamide
PubChem CID649887
Molecular FormulaC16H19N3O2
Molecular Weight285.35 g/mol
Exact Mass285.15
IUPAC NameN-benzyl-4-(3,5-dimethylpyrazol-1-yl)-4-oxobutanamide
SMILESCc1cc(C)n(C(=O)CCC(=O)NCc2ccccc2)n1
InChIInChI=1S/C16H19N3O2/c1-12-10-13(2)19(18-12)16(21)9-8-15(20)17-11-14-6-4-3-5-7-14/h3-7,10H,8-9,11H2,1-2H3,(H,17,20)
InChIKeyYHGQVBSXFPOXPE-UHFFFAOYSA-N
XLogP2.24
TPSA63.99 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.35
LogP ≤ 52.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-benzyl-4-(3,5-dimethylpyrazol-1-yl)-4-oxobutanamide?
The IUPAC name of N-benzyl-4-(3,5-dimethylpyrazol-1-yl)-4-oxobutanamide (CID 649887) is N-benzyl-4-(3,5-dimethylpyrazol-1-yl)-4-oxobutanamide.
What is the SMILES notation for N-benzyl-4-(3,5-dimethylpyrazol-1-yl)-4-oxobutanamide?
The canonical SMILES for N-benzyl-4-(3,5-dimethylpyrazol-1-yl)-4-oxobutanamide is Cc1cc(C)n(C(=O)CCC(=O)NCc2ccccc2)n1.
What is the InChIKey of N-benzyl-4-(3,5-dimethylpyrazol-1-yl)-4-oxobutanamide?
The InChIKey is YHGQVBSXFPOXPE-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19N3O2/c1-12-10-13(2)19(18-12)16(21)9-8-15(20)17-11-14-6-4-3-5-7-14/h3-7,10H,8-9,11H2,1-2H3,(H,17,20).
What are the key properties of N-benzyl-4-(3,5-dimethylpyrazol-1-yl)-4-oxobutanamide?
N-benzyl-4-(3,5-dimethylpyrazol-1-yl)-4-oxobutanamide has a molecular weight of 285.35 g/mol, XLogP of 2.24, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-4-(3,5-dimethylpyrazol-1-yl)-4-oxobutanamide is sourced from PubChem (CID 649887), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).