3,3-dimethyl-N-(5-methyl-3-oxo-2-phenyl-1H-pyrazol-4-yl)butanamide

C16H21N3O2 — CID 99782948

IUPAC3,3-dimethyl-N-(5-methyl-3-oxo-2-phenyl-1H-pyrazol-4-yl)butanamide
SMILESCc1[nH]n(-c2ccccc2)c(=O)c1NC(=O)CC(C)(C)C
InChIInChI=1S/C16H21N3O2/c1-11-14(17-13(20)10-16(2,3)4)15(21)19(18-11)12-8-6-5-7-9-12/h5-9,18H,10H2,1-4H3,(H,17,20)
InChIKeyZTUPVVPJIORNBE-UHFFFAOYSA-N
MW287.36 g/mol
LogP2.85
Rot. Bonds3

About 3,3-dimethyl-N-(5-methyl-3-oxo-2-phenyl-1H-pyrazol-4-yl)butanamide

3,3-dimethyl-N-(5-methyl-3-oxo-2-phenyl-1H-pyrazol-4-yl)butanamide (PubChem CID 99782948) has the molecular formula C16H21N3O2 and a molecular weight of 287.36 g/mol. Its IUPAC name is 3,3-dimethyl-N-(5-methyl-3-oxo-2-phenyl-1H-pyrazol-4-yl)butanamide.

Molecular Properties

Compound Name3,3-dimethyl-N-(5-methyl-3-oxo-2-phenyl-1H-pyrazol-4-yl)butanamide
PubChem CID99782948
Molecular FormulaC16H21N3O2
Molecular Weight287.36 g/mol
Exact Mass287.16
IUPAC Name3,3-dimethyl-N-(5-methyl-3-oxo-2-phenyl-1H-pyrazol-4-yl)butanamide
SMILESCc1[nH]n(-c2ccccc2)c(=O)c1NC(=O)CC(C)(C)C
InChIInChI=1S/C16H21N3O2/c1-11-14(17-13(20)10-16(2,3)4)15(21)19(18-11)12-8-6-5-7-9-12/h5-9,18H,10H2,1-4H3,(H,17,20)
InChIKeyZTUPVVPJIORNBE-UHFFFAOYSA-N
XLogP2.85
TPSA66.89 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.36
LogP ≤ 52.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3,3-dimethyl-N-(5-methyl-3-oxo-2-phenyl-1H-pyrazol-4-yl)butanamide?
The IUPAC name of 3,3-dimethyl-N-(5-methyl-3-oxo-2-phenyl-1H-pyrazol-4-yl)butanamide (CID 99782948) is 3,3-dimethyl-N-(5-methyl-3-oxo-2-phenyl-1H-pyrazol-4-yl)butanamide.
What is the SMILES notation for 3,3-dimethyl-N-(5-methyl-3-oxo-2-phenyl-1H-pyrazol-4-yl)butanamide?
The canonical SMILES for 3,3-dimethyl-N-(5-methyl-3-oxo-2-phenyl-1H-pyrazol-4-yl)butanamide is Cc1[nH]n(-c2ccccc2)c(=O)c1NC(=O)CC(C)(C)C.
What is the InChIKey of 3,3-dimethyl-N-(5-methyl-3-oxo-2-phenyl-1H-pyrazol-4-yl)butanamide?
The InChIKey is ZTUPVVPJIORNBE-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21N3O2/c1-11-14(17-13(20)10-16(2,3)4)15(21)19(18-11)12-8-6-5-7-9-12/h5-9,18H,10H2,1-4H3,(H,17,20).
What are the key properties of 3,3-dimethyl-N-(5-methyl-3-oxo-2-phenyl-1H-pyrazol-4-yl)butanamide?
3,3-dimethyl-N-(5-methyl-3-oxo-2-phenyl-1H-pyrazol-4-yl)butanamide has a molecular weight of 287.36 g/mol, XLogP of 2.85, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3-dimethyl-N-(5-methyl-3-oxo-2-phenyl-1H-pyrazol-4-yl)butanamide is sourced from PubChem (CID 99782948), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).