5-[(3-ethylphenoxy)methyl]-1,2-dihydropyrazol-3-one

C12H14N2O2 — CID 56945438

IUPAC5-[(3-ethylphenoxy)methyl]-1,2-dihydropyrazol-3-one
SMILESCCc1cccc(OCc2cc(=O)[nH][nH]2)c1
InChIInChI=1S/C12H14N2O2/c1-2-9-4-3-5-11(6-9)16-8-10-7-12(15)14-13-10/h3-7H,2,8H2,1H3,(H2,13,14,15)
InChIKeyTWIIJBHVCFCLDC-UHFFFAOYSA-N
MW218.26 g/mol
LogP1.84
Rot. Bonds4

About 5-[(3-ethylphenoxy)methyl]-1,2-dihydropyrazol-3-one

5-[(3-ethylphenoxy)methyl]-1,2-dihydropyrazol-3-one (PubChem CID 56945438) has the molecular formula C12H14N2O2 and a molecular weight of 218.26 g/mol. Its IUPAC name is 5-[(3-ethylphenoxy)methyl]-1,2-dihydropyrazol-3-one.

Molecular Properties

Compound Name5-[(3-ethylphenoxy)methyl]-1,2-dihydropyrazol-3-one
PubChem CID56945438
Molecular FormulaC12H14N2O2
Molecular Weight218.26 g/mol
Exact Mass218.11
IUPAC Name5-[(3-ethylphenoxy)methyl]-1,2-dihydropyrazol-3-one
SMILESCCc1cccc(OCc2cc(=O)[nH][nH]2)c1
InChIInChI=1S/C12H14N2O2/c1-2-9-4-3-5-11(6-9)16-8-10-7-12(15)14-13-10/h3-7H,2,8H2,1H3,(H2,13,14,15)
InChIKeyTWIIJBHVCFCLDC-UHFFFAOYSA-N
XLogP1.84
TPSA57.88 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500218.26
LogP ≤ 51.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

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CID 60644477
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1-bromo-3-[(3-ethylphenoxy)methyl]benzene
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2-(3-ethylphenoxy)-N'-methylacetohydrazide
CID 116820670
1-(2-ethoxyethoxy)-3-ethylbenzene
CID 60642871
ethane;1-ethyl-3-[(3-fluorophenyl)methoxy]benzene
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1-(3-ethoxypropoxy)-3-ethylbenzene
CID 65178127
1-ethyl-3-[(3-nitrophenyl)methoxy]benzene
CID 60627241
1-ethyl-3-(3-phenoxypropoxy)benzene
CID 64765118
1-ethyl-3-[(2-methoxyphenyl)methoxy]benzene
CID 60656964
5-[3-[3-(piperidin-1-ylmethyl)phenoxy]propyl]-1,2-dihydropyrazol-3-one
CID 152781855
3-[(3-ethylphenoxy)methyl]-1-methylpyrazol-5-amine
CID 82082157

Frequently Asked Questions

What is the IUPAC name of 5-[(3-ethylphenoxy)methyl]-1,2-dihydropyrazol-3-one?
The IUPAC name of 5-[(3-ethylphenoxy)methyl]-1,2-dihydropyrazol-3-one (CID 56945438) is 5-[(3-ethylphenoxy)methyl]-1,2-dihydropyrazol-3-one.
What is the SMILES notation for 5-[(3-ethylphenoxy)methyl]-1,2-dihydropyrazol-3-one?
The canonical SMILES for 5-[(3-ethylphenoxy)methyl]-1,2-dihydropyrazol-3-one is CCc1cccc(OCc2cc(=O)[nH][nH]2)c1.
What is the InChIKey of 5-[(3-ethylphenoxy)methyl]-1,2-dihydropyrazol-3-one?
The InChIKey is TWIIJBHVCFCLDC-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14N2O2/c1-2-9-4-3-5-11(6-9)16-8-10-7-12(15)14-13-10/h3-7H,2,8H2,1H3,(H2,13,14,15).
What are the key properties of 5-[(3-ethylphenoxy)methyl]-1,2-dihydropyrazol-3-one?
5-[(3-ethylphenoxy)methyl]-1,2-dihydropyrazol-3-one has a molecular weight of 218.26 g/mol, XLogP of 1.84, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(3-ethylphenoxy)methyl]-1,2-dihydropyrazol-3-one is sourced from PubChem (CID 56945438), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).