4-[(4-ethoxy-2-fluorophenyl)methyl]-3-methyl-2-propan-2-yl-1H-pyrazol-5-one

C16H21FN2O2 — CID 69287129

IUPAC4-[(4-ethoxy-2-fluorophenyl)methyl]-3-methyl-2-propan-2-yl-1H-pyrazol-5-one
SMILESCCOc1ccc(Cc2c(C)n(C(C)C)[nH]c2=O)c(F)c1
InChIInChI=1S/C16H21FN2O2/c1-5-21-13-7-6-12(15(17)9-13)8-14-11(4)19(10(2)3)18-16(14)20/h6-7,9-10H,5,8H2,1-4H3,(H,18,20)
InChIKeyMFMUOHIMIZHBEI-UHFFFAOYSA-N
MW292.35 g/mol
LogP3.19
Rot. Bonds5

About 4-[(4-ethoxy-2-fluorophenyl)methyl]-3-methyl-2-propan-2-yl-1H-pyrazol-5-one

4-[(4-ethoxy-2-fluorophenyl)methyl]-3-methyl-2-propan-2-yl-1H-pyrazol-5-one (PubChem CID 69287129) has the molecular formula C16H21FN2O2 and a molecular weight of 292.35 g/mol. Its IUPAC name is 4-[(4-ethoxy-2-fluorophenyl)methyl]-3-methyl-2-propan-2-yl-1H-pyrazol-5-one.

Molecular Properties

Compound Name4-[(4-ethoxy-2-fluorophenyl)methyl]-3-methyl-2-propan-2-yl-1H-pyrazol-5-one
PubChem CID69287129
Molecular FormulaC16H21FN2O2
Molecular Weight292.35 g/mol
Exact Mass292.16
IUPAC Name4-[(4-ethoxy-2-fluorophenyl)methyl]-3-methyl-2-propan-2-yl-1H-pyrazol-5-one
SMILESCCOc1ccc(Cc2c(C)n(C(C)C)[nH]c2=O)c(F)c1
InChIInChI=1S/C16H21FN2O2/c1-5-21-13-7-6-12(15(17)9-13)8-14-11(4)19(10(2)3)18-16(14)20/h6-7,9-10H,5,8H2,1-4H3,(H,18,20)
InChIKeyMFMUOHIMIZHBEI-UHFFFAOYSA-N
XLogP3.19
TPSA47.02 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.35
LogP ≤ 53.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-(4-ethoxy-2-fluorophenyl)-N-methylmethanamine
CID 84659103
1-(4-ethoxy-2-fluorophenyl)propan-2-amine
CID 55254145
4-[ethoxy-(4-ethoxy-3-fluorophenyl)methyl]-3-methyl-2-propan-2-yl-1H-pyrazol-5-one
CID 69287883
3-(4-ethoxy-2-fluorophenyl)propanal
CID 117286118
4-[(4-ethoxy-2-fluorophenyl)methyl]-5-methyl-2,3-dihydro-1H-pyrazole-3-carbaldehyde
CID 174564348
2-(4-ethoxy-2-fluorophenyl)ethanol
CID 117279842
4-ethoxy-2-fluoro-N-methylaniline
CID 68515674
(2S,4S,6S)-2-[4-[(4-ethoxy-2-fluorophenyl)methyl]-5-methyl-1-propan-2-ylpyrazol-3-yl]oxy-6-(hydroxymethyl)oxan-4-ol
CID 143395732
2-(4-ethoxy-2-fluorophenyl)acetonitrile
CID 84767796
1-[(4-ethoxy-2-fluorophenyl)methyl]-2-phenylhydrazine
CID 169385540
methyl 2-(4-ethoxy-2-fluorophenyl)-2-hydroxyacetate
CID 117328401
4-ethoxy-N-[[4-[(4-ethoxyanilino)methyl]-3-fluorophenyl]methyl]aniline
CID 132991407

Frequently Asked Questions

What is the IUPAC name of 4-[(4-ethoxy-2-fluorophenyl)methyl]-3-methyl-2-propan-2-yl-1H-pyrazol-5-one?
The IUPAC name of 4-[(4-ethoxy-2-fluorophenyl)methyl]-3-methyl-2-propan-2-yl-1H-pyrazol-5-one (CID 69287129) is 4-[(4-ethoxy-2-fluorophenyl)methyl]-3-methyl-2-propan-2-yl-1H-pyrazol-5-one.
What is the SMILES notation for 4-[(4-ethoxy-2-fluorophenyl)methyl]-3-methyl-2-propan-2-yl-1H-pyrazol-5-one?
The canonical SMILES for 4-[(4-ethoxy-2-fluorophenyl)methyl]-3-methyl-2-propan-2-yl-1H-pyrazol-5-one is CCOc1ccc(Cc2c(C)n(C(C)C)[nH]c2=O)c(F)c1.
What is the InChIKey of 4-[(4-ethoxy-2-fluorophenyl)methyl]-3-methyl-2-propan-2-yl-1H-pyrazol-5-one?
The InChIKey is MFMUOHIMIZHBEI-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21FN2O2/c1-5-21-13-7-6-12(15(17)9-13)8-14-11(4)19(10(2)3)18-16(14)20/h6-7,9-10H,5,8H2,1-4H3,(H,18,20).
What are the key properties of 4-[(4-ethoxy-2-fluorophenyl)methyl]-3-methyl-2-propan-2-yl-1H-pyrazol-5-one?
4-[(4-ethoxy-2-fluorophenyl)methyl]-3-methyl-2-propan-2-yl-1H-pyrazol-5-one has a molecular weight of 292.35 g/mol, XLogP of 3.19, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(4-ethoxy-2-fluorophenyl)methyl]-3-methyl-2-propan-2-yl-1H-pyrazol-5-one is sourced from PubChem (CID 69287129), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).