2-phenyl-1-(3,5,5-trimethyl-4H-pyrazol-1-yl)ethanone

C14H18N2O — CID 566310

IUPAC2-phenyl-1-(3,5,5-trimethyl-4H-pyrazol-1-yl)ethanone
SMILESCC1=NN(C(=O)Cc2ccccc2)C(C)(C)C1
InChIInChI=1S/C14H18N2O/c1-11-10-14(2,3)16(15-11)13(17)9-12-7-5-4-6-8-12/h4-8H,9-10H2,1-3H3
InChIKeyWTZPJBRUTHYXHS-UHFFFAOYSA-N
MW230.31 g/mol
LogP2.62
Rot. Bonds2

About 2-phenyl-1-(3,5,5-trimethyl-4H-pyrazol-1-yl)ethanone

2-phenyl-1-(3,5,5-trimethyl-4H-pyrazol-1-yl)ethanone (PubChem CID 566310) has the molecular formula C14H18N2O and a molecular weight of 230.31 g/mol. Its IUPAC name is 2-phenyl-1-(3,5,5-trimethyl-4H-pyrazol-1-yl)ethanone.

Molecular Properties

Compound Name2-phenyl-1-(3,5,5-trimethyl-4H-pyrazol-1-yl)ethanone
PubChem CID566310
Molecular FormulaC14H18N2O
Molecular Weight230.31 g/mol
Exact Mass230.14
IUPAC Name2-phenyl-1-(3,5,5-trimethyl-4H-pyrazol-1-yl)ethanone
SMILESCC1=NN(C(=O)Cc2ccccc2)C(C)(C)C1
InChIInChI=1S/C14H18N2O/c1-11-10-14(2,3)16(15-11)13(17)9-12-7-5-4-6-8-12/h4-8H,9-10H2,1-3H3
InChIKeyWTZPJBRUTHYXHS-UHFFFAOYSA-N
XLogP2.62
TPSA32.67 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500230.31
LogP ≤ 52.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-phenyl-1-(3,5,5-trimethyl-4H-pyrazol-1-yl)ethanone?
The IUPAC name of 2-phenyl-1-(3,5,5-trimethyl-4H-pyrazol-1-yl)ethanone (CID 566310) is 2-phenyl-1-(3,5,5-trimethyl-4H-pyrazol-1-yl)ethanone.
What is the SMILES notation for 2-phenyl-1-(3,5,5-trimethyl-4H-pyrazol-1-yl)ethanone?
The canonical SMILES for 2-phenyl-1-(3,5,5-trimethyl-4H-pyrazol-1-yl)ethanone is CC1=NN(C(=O)Cc2ccccc2)C(C)(C)C1.
What is the InChIKey of 2-phenyl-1-(3,5,5-trimethyl-4H-pyrazol-1-yl)ethanone?
The InChIKey is WTZPJBRUTHYXHS-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18N2O/c1-11-10-14(2,3)16(15-11)13(17)9-12-7-5-4-6-8-12/h4-8H,9-10H2,1-3H3.
What are the key properties of 2-phenyl-1-(3,5,5-trimethyl-4H-pyrazol-1-yl)ethanone?
2-phenyl-1-(3,5,5-trimethyl-4H-pyrazol-1-yl)ethanone has a molecular weight of 230.31 g/mol, XLogP of 2.62, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-phenyl-1-(3,5,5-trimethyl-4H-pyrazol-1-yl)ethanone is sourced from PubChem (CID 566310), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).