2-(2,6-difluorophenyl)-1-[1-[[2-[(3-methylphenyl)methoxy]phenyl]methyl]pyrazol-3-yl]ethanone

C26H22F2N2O2 — CID 58083577

IUPAC2-(2,6-difluorophenyl)-1-[1-[[2-[(3-methylphenyl)methoxy]phenyl]methyl]pyrazol-3-yl]ethanone
SMILESCc1cccc(COc2ccccc2Cn2ccc(C(=O)Cc3c(F)cccc3F)n2)c1
InChIInChI=1S/C26H22F2N2O2/c1-18-6-4-7-19(14-18)17-32-26-11-3-2-8-20(26)16-30-13-12-24(29-30)25(31)15-21-22(27)9-5-10-23(21)28/h2-14H,15-17H2,1H3
InChIKeyMCZNRFWEMPHCFB-UHFFFAOYSA-N
MW432.47 g/mol
LogP5.52
Rot. Bonds8

About 2-(2,6-difluorophenyl)-1-[1-[[2-[(3-methylphenyl)methoxy]phenyl]methyl]pyrazol-3-yl]ethanone

2-(2,6-difluorophenyl)-1-[1-[[2-[(3-methylphenyl)methoxy]phenyl]methyl]pyrazol-3-yl]ethanone (PubChem CID 58083577) has the molecular formula C26H22F2N2O2 and a molecular weight of 432.47 g/mol. Its IUPAC name is 2-(2,6-difluorophenyl)-1-[1-[[2-[(3-methylphenyl)methoxy]phenyl]methyl]pyrazol-3-yl]ethanone.

Molecular Properties

Compound Name2-(2,6-difluorophenyl)-1-[1-[[2-[(3-methylphenyl)methoxy]phenyl]methyl]pyrazol-3-yl]ethanone
PubChem CID58083577
Molecular FormulaC26H22F2N2O2
Molecular Weight432.47 g/mol
Exact Mass432.16
IUPAC Name2-(2,6-difluorophenyl)-1-[1-[[2-[(3-methylphenyl)methoxy]phenyl]methyl]pyrazol-3-yl]ethanone
SMILESCc1cccc(COc2ccccc2Cn2ccc(C(=O)Cc3c(F)cccc3F)n2)c1
InChIInChI=1S/C26H22F2N2O2/c1-18-6-4-7-19(14-18)17-32-26-11-3-2-8-20(26)16-30-13-12-24(29-30)25(31)15-21-22(27)9-5-10-23(21)28/h2-14H,15-17H2,1H3
InChIKeyMCZNRFWEMPHCFB-UHFFFAOYSA-N
XLogP5.52
TPSA44.12 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500432.47
LogP ≤ 55.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-(2,6-difluorophenyl)-1-[1-[[2-[(3-methylphenyl)methoxy]phenyl]methyl]pyrazol-3-yl]ethanone?
The IUPAC name of 2-(2,6-difluorophenyl)-1-[1-[[2-[(3-methylphenyl)methoxy]phenyl]methyl]pyrazol-3-yl]ethanone (CID 58083577) is 2-(2,6-difluorophenyl)-1-[1-[[2-[(3-methylphenyl)methoxy]phenyl]methyl]pyrazol-3-yl]ethanone.
What is the SMILES notation for 2-(2,6-difluorophenyl)-1-[1-[[2-[(3-methylphenyl)methoxy]phenyl]methyl]pyrazol-3-yl]ethanone?
The canonical SMILES for 2-(2,6-difluorophenyl)-1-[1-[[2-[(3-methylphenyl)methoxy]phenyl]methyl]pyrazol-3-yl]ethanone is Cc1cccc(COc2ccccc2Cn2ccc(C(=O)Cc3c(F)cccc3F)n2)c1.
What is the InChIKey of 2-(2,6-difluorophenyl)-1-[1-[[2-[(3-methylphenyl)methoxy]phenyl]methyl]pyrazol-3-yl]ethanone?
The InChIKey is MCZNRFWEMPHCFB-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H22F2N2O2/c1-18-6-4-7-19(14-18)17-32-26-11-3-2-8-20(26)16-30-13-12-24(29-30)25(31)15-21-22(27)9-5-10-23(21)28/h2-14H,15-17H2,1H3.
What are the key properties of 2-(2,6-difluorophenyl)-1-[1-[[2-[(3-methylphenyl)methoxy]phenyl]methyl]pyrazol-3-yl]ethanone?
2-(2,6-difluorophenyl)-1-[1-[[2-[(3-methylphenyl)methoxy]phenyl]methyl]pyrazol-3-yl]ethanone has a molecular weight of 432.47 g/mol, XLogP of 5.52, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,6-difluorophenyl)-1-[1-[[2-[(3-methylphenyl)methoxy]phenyl]methyl]pyrazol-3-yl]ethanone is sourced from PubChem (CID 58083577), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).