1-[5-methyl-5-(2-methylprop-2-enyl)-3-phenyl-4H-pyrazol-1-yl]ethanone

C16H20N2O — CID 164900016

IUPAC1-[5-methyl-5-(2-methylprop-2-enyl)-3-phenyl-4H-pyrazol-1-yl]ethanone
SMILESC=C(C)CC1(C)CC(c2ccccc2)=NN1C(C)=O
InChIInChI=1S/C16H20N2O/c1-12(2)10-16(4)11-15(17-18(16)13(3)19)14-8-6-5-7-9-14/h5-9H,1,10-11H2,2-4H3
InChIKeyFEKNTPRZBHFBKH-UHFFFAOYSA-N
MW256.35 g/mol
LogP3.37
Rot. Bonds3

About 1-[5-methyl-5-(2-methylprop-2-enyl)-3-phenyl-4H-pyrazol-1-yl]ethanone

1-[5-methyl-5-(2-methylprop-2-enyl)-3-phenyl-4H-pyrazol-1-yl]ethanone (PubChem CID 164900016) has the molecular formula C16H20N2O and a molecular weight of 256.35 g/mol. Its IUPAC name is 1-[5-methyl-5-(2-methylprop-2-enyl)-3-phenyl-4H-pyrazol-1-yl]ethanone.

Molecular Properties

Compound Name1-[5-methyl-5-(2-methylprop-2-enyl)-3-phenyl-4H-pyrazol-1-yl]ethanone
PubChem CID164900016
Molecular FormulaC16H20N2O
Molecular Weight256.35 g/mol
Exact Mass256.16
IUPAC Name1-[5-methyl-5-(2-methylprop-2-enyl)-3-phenyl-4H-pyrazol-1-yl]ethanone
SMILESC=C(C)CC1(C)CC(c2ccccc2)=NN1C(C)=O
InChIInChI=1S/C16H20N2O/c1-12(2)10-16(4)11-15(17-18(16)13(3)19)14-8-6-5-7-9-14/h5-9H,1,10-11H2,2-4H3
InChIKeyFEKNTPRZBHFBKH-UHFFFAOYSA-N
XLogP3.37
TPSA32.67 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.35
LogP ≤ 53.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[5-methyl-5-(2-methylprop-2-enyl)-3-phenyl-4H-pyrazol-1-yl]ethanone?
The IUPAC name of 1-[5-methyl-5-(2-methylprop-2-enyl)-3-phenyl-4H-pyrazol-1-yl]ethanone (CID 164900016) is 1-[5-methyl-5-(2-methylprop-2-enyl)-3-phenyl-4H-pyrazol-1-yl]ethanone.
What is the SMILES notation for 1-[5-methyl-5-(2-methylprop-2-enyl)-3-phenyl-4H-pyrazol-1-yl]ethanone?
The canonical SMILES for 1-[5-methyl-5-(2-methylprop-2-enyl)-3-phenyl-4H-pyrazol-1-yl]ethanone is C=C(C)CC1(C)CC(c2ccccc2)=NN1C(C)=O.
What is the InChIKey of 1-[5-methyl-5-(2-methylprop-2-enyl)-3-phenyl-4H-pyrazol-1-yl]ethanone?
The InChIKey is FEKNTPRZBHFBKH-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20N2O/c1-12(2)10-16(4)11-15(17-18(16)13(3)19)14-8-6-5-7-9-14/h5-9H,1,10-11H2,2-4H3.
What are the key properties of 1-[5-methyl-5-(2-methylprop-2-enyl)-3-phenyl-4H-pyrazol-1-yl]ethanone?
1-[5-methyl-5-(2-methylprop-2-enyl)-3-phenyl-4H-pyrazol-1-yl]ethanone has a molecular weight of 256.35 g/mol, XLogP of 3.37, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-methyl-5-(2-methylprop-2-enyl)-3-phenyl-4H-pyrazol-1-yl]ethanone is sourced from PubChem (CID 164900016), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).