1-[1-(2-phenylmethoxyethyl)pyrazol-4-yl]ethanone

C14H16N2O2 — CID 122240899

IUPAC1-[1-(2-phenylmethoxyethyl)pyrazol-4-yl]ethanone
SMILESCC(=O)c1cnn(CCOCc2ccccc2)c1
InChIInChI=1S/C14H16N2O2/c1-12(17)14-9-15-16(10-14)7-8-18-11-13-5-3-2-4-6-13/h2-6,9-10H,7-8,11H2,1H3
InChIKeyJSDDFXCRNVDWPF-UHFFFAOYSA-N
MW244.29 g/mol
LogP2.30
Rot. Bonds6

About 1-[1-(2-phenylmethoxyethyl)pyrazol-4-yl]ethanone

1-[1-(2-phenylmethoxyethyl)pyrazol-4-yl]ethanone (PubChem CID 122240899) has the molecular formula C14H16N2O2 and a molecular weight of 244.29 g/mol. Its IUPAC name is 1-[1-(2-phenylmethoxyethyl)pyrazol-4-yl]ethanone.

Molecular Properties

Compound Name1-[1-(2-phenylmethoxyethyl)pyrazol-4-yl]ethanone
PubChem CID122240899
Molecular FormulaC14H16N2O2
Molecular Weight244.29 g/mol
Exact Mass244.12
IUPAC Name1-[1-(2-phenylmethoxyethyl)pyrazol-4-yl]ethanone
SMILESCC(=O)c1cnn(CCOCc2ccccc2)c1
InChIInChI=1S/C14H16N2O2/c1-12(17)14-9-15-16(10-14)7-8-18-11-13-5-3-2-4-6-13/h2-6,9-10H,7-8,11H2,1H3
InChIKeyJSDDFXCRNVDWPF-UHFFFAOYSA-N
XLogP2.30
TPSA44.12 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.29
LogP ≤ 52.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1-(2-phenylmethoxyethyl)-4-[1,3,3,3-tetrafluoro-1-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-en-2-yl]pyrazole
CID 171113787
trans-tert-butyl (1S,3S)-2-methyl-3-[1-(2-phenylmethoxyethyl)pyrazol-4-yl]cyclopropane-1-carboxylate
CID 135342751
1-[1-[2-(3-bromophenoxy)ethyl]pyrazol-4-yl]ethanone
CID 62728540
ethane;1-(2-phenylmethoxyethyl)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole
CID 163256208
2-(2-phenylmethoxyethyl)pyrazole-3-carboxylic acid
CID 137425411
2-methyl-N-[1-(2-phenylmethoxyethyl)pyrazol-4-yl]-3-(2,4,5-trimethoxyphenyl)prop-2-enamide
CID 3404846
N-methoxy-N-methyl-4-oxo-1-[1-(2-phenylmethoxyethyl)pyrazol-4-yl]pyridazine-3-carboxamide
CID 87364188
phenyl 1-(2-methoxyethyl)pyrazole-4-carboxylate
CID 58592595
1-[(3,4-dichlorophenyl)methyl]-3-[1-(2-phenylmethoxyethyl)pyrazol-4-yl]urea
CID 5164506
1-(1-ethylpyrazol-4-yl)ethanone
CID 4912928
1-[1-[(3-methylphenyl)methyl]pyrazol-4-yl]ethanone
CID 62727631
4-methyl-1-(2-phenylmethoxyethyl)pyrazole-5-carbonyl chloride
CID 139407916

Frequently Asked Questions

What is the IUPAC name of 1-[1-(2-phenylmethoxyethyl)pyrazol-4-yl]ethanone?
The IUPAC name of 1-[1-(2-phenylmethoxyethyl)pyrazol-4-yl]ethanone (CID 122240899) is 1-[1-(2-phenylmethoxyethyl)pyrazol-4-yl]ethanone.
What is the SMILES notation for 1-[1-(2-phenylmethoxyethyl)pyrazol-4-yl]ethanone?
The canonical SMILES for 1-[1-(2-phenylmethoxyethyl)pyrazol-4-yl]ethanone is CC(=O)c1cnn(CCOCc2ccccc2)c1.
What is the InChIKey of 1-[1-(2-phenylmethoxyethyl)pyrazol-4-yl]ethanone?
The InChIKey is JSDDFXCRNVDWPF-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16N2O2/c1-12(17)14-9-15-16(10-14)7-8-18-11-13-5-3-2-4-6-13/h2-6,9-10H,7-8,11H2,1H3.
What are the key properties of 1-[1-(2-phenylmethoxyethyl)pyrazol-4-yl]ethanone?
1-[1-(2-phenylmethoxyethyl)pyrazol-4-yl]ethanone has a molecular weight of 244.29 g/mol, XLogP of 2.30, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-(2-phenylmethoxyethyl)pyrazol-4-yl]ethanone is sourced from PubChem (CID 122240899), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).