N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-3-methylbutanamide

C16H21N3O2 — CID 903616

IUPACN-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-3-methylbutanamide
SMILESCc1c(NC(=O)CC(C)C)c(=O)n(-c2ccccc2)n1C
InChIInChI=1S/C16H21N3O2/c1-11(2)10-14(20)17-15-12(3)18(4)19(16(15)21)13-8-6-5-7-9-13/h5-9,11H,10H2,1-4H3,(H,17,20)
InChIKeyWBRXDBQUBLYLAD-UHFFFAOYSA-N
MW287.36 g/mol
LogP2.47
Rot. Bonds4

About N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-3-methylbutanamide

N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-3-methylbutanamide (PubChem CID 903616) has the molecular formula C16H21N3O2 and a molecular weight of 287.36 g/mol. Its IUPAC name is N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-3-methylbutanamide.

Molecular Properties

Compound NameN-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-3-methylbutanamide
PubChem CID903616
Molecular FormulaC16H21N3O2
Molecular Weight287.36 g/mol
Exact Mass287.16
IUPAC NameN-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-3-methylbutanamide
SMILESCc1c(NC(=O)CC(C)C)c(=O)n(-c2ccccc2)n1C
InChIInChI=1S/C16H21N3O2/c1-11(2)10-14(20)17-15-12(3)18(4)19(16(15)21)13-8-6-5-7-9-13/h5-9,11H,10H2,1-4H3,(H,17,20)
InChIKeyWBRXDBQUBLYLAD-UHFFFAOYSA-N
XLogP2.47
TPSA56.03 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.36
LogP ≤ 52.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-3-methylbutanamide?
The IUPAC name of N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-3-methylbutanamide (CID 903616) is N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-3-methylbutanamide.
What is the SMILES notation for N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-3-methylbutanamide?
The canonical SMILES for N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-3-methylbutanamide is Cc1c(NC(=O)CC(C)C)c(=O)n(-c2ccccc2)n1C.
What is the InChIKey of N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-3-methylbutanamide?
The InChIKey is WBRXDBQUBLYLAD-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21N3O2/c1-11(2)10-14(20)17-15-12(3)18(4)19(16(15)21)13-8-6-5-7-9-13/h5-9,11H,10H2,1-4H3,(H,17,20).
What are the key properties of N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-3-methylbutanamide?
N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-3-methylbutanamide has a molecular weight of 287.36 g/mol, XLogP of 2.47, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-3-methylbutanamide is sourced from PubChem (CID 903616), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).