1-[4-(1-fluoroethenyl)-1-[(4-methoxyphenyl)methyl]-3-methylpyrazol-5-yl]ethanone

C16H17FN2O2 — CID 90162735

IUPAC1-[4-(1-fluoroethenyl)-1-[(4-methoxyphenyl)methyl]-3-methylpyrazol-5-yl]ethanone
SMILESC=C(F)c1c(C)nn(Cc2ccc(OC)cc2)c1C(C)=O
InChIInChI=1S/C16H17FN2O2/c1-10(17)15-11(2)18-19(16(15)12(3)20)9-13-5-7-14(21-4)8-6-13/h5-8H,1,9H2,2-4H3
InChIKeyGXWABDCLTALMBE-UHFFFAOYSA-N
MW288.32 g/mol
LogP3.39
Rot. Bonds5

About 1-[4-(1-fluoroethenyl)-1-[(4-methoxyphenyl)methyl]-3-methylpyrazol-5-yl]ethanone

1-[4-(1-fluoroethenyl)-1-[(4-methoxyphenyl)methyl]-3-methylpyrazol-5-yl]ethanone (PubChem CID 90162735) has the molecular formula C16H17FN2O2 and a molecular weight of 288.32 g/mol. Its IUPAC name is 1-[4-(1-fluoroethenyl)-1-[(4-methoxyphenyl)methyl]-3-methylpyrazol-5-yl]ethanone.

Molecular Properties

Compound Name1-[4-(1-fluoroethenyl)-1-[(4-methoxyphenyl)methyl]-3-methylpyrazol-5-yl]ethanone
PubChem CID90162735
Molecular FormulaC16H17FN2O2
Molecular Weight288.32 g/mol
Exact Mass288.13
IUPAC Name1-[4-(1-fluoroethenyl)-1-[(4-methoxyphenyl)methyl]-3-methylpyrazol-5-yl]ethanone
SMILESC=C(F)c1c(C)nn(Cc2ccc(OC)cc2)c1C(C)=O
InChIInChI=1S/C16H17FN2O2/c1-10(17)15-11(2)18-19(16(15)12(3)20)9-13-5-7-14(21-4)8-6-13/h5-8H,1,9H2,2-4H3
InChIKeyGXWABDCLTALMBE-UHFFFAOYSA-N
XLogP3.39
TPSA44.12 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.32
LogP ≤ 53.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[4-(1-fluoroethenyl)-1-[(4-methoxyphenyl)methyl]-3-methylpyrazol-5-yl]ethanone?
The IUPAC name of 1-[4-(1-fluoroethenyl)-1-[(4-methoxyphenyl)methyl]-3-methylpyrazol-5-yl]ethanone (CID 90162735) is 1-[4-(1-fluoroethenyl)-1-[(4-methoxyphenyl)methyl]-3-methylpyrazol-5-yl]ethanone.
What is the SMILES notation for 1-[4-(1-fluoroethenyl)-1-[(4-methoxyphenyl)methyl]-3-methylpyrazol-5-yl]ethanone?
The canonical SMILES for 1-[4-(1-fluoroethenyl)-1-[(4-methoxyphenyl)methyl]-3-methylpyrazol-5-yl]ethanone is C=C(F)c1c(C)nn(Cc2ccc(OC)cc2)c1C(C)=O.
What is the InChIKey of 1-[4-(1-fluoroethenyl)-1-[(4-methoxyphenyl)methyl]-3-methylpyrazol-5-yl]ethanone?
The InChIKey is GXWABDCLTALMBE-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17FN2O2/c1-10(17)15-11(2)18-19(16(15)12(3)20)9-13-5-7-14(21-4)8-6-13/h5-8H,1,9H2,2-4H3.
What are the key properties of 1-[4-(1-fluoroethenyl)-1-[(4-methoxyphenyl)methyl]-3-methylpyrazol-5-yl]ethanone?
1-[4-(1-fluoroethenyl)-1-[(4-methoxyphenyl)methyl]-3-methylpyrazol-5-yl]ethanone has a molecular weight of 288.32 g/mol, XLogP of 3.39, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(1-fluoroethenyl)-1-[(4-methoxyphenyl)methyl]-3-methylpyrazol-5-yl]ethanone is sourced from PubChem (CID 90162735), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).