2-[3-(1,1-difluoroethyl)phenyl]-1-[1-[4-(difluoromethoxy)phenyl]-3-methylpyrazol-4-yl]ethanone

C21H18F4N2O2 — CID 158122218

IUPAC2-[3-(1,1-difluoroethyl)phenyl]-1-[1-[4-(difluoromethoxy)phenyl]-3-methylpyrazol-4-yl]ethanone
SMILESCc1nn(-c2ccc(OC(F)F)cc2)cc1C(=O)Cc1cccc(C(C)(F)F)c1
InChIInChI=1S/C21H18F4N2O2/c1-13-18(19(28)11-14-4-3-5-15(10-14)21(2,24)25)12-27(26-13)16-6-8-17(9-7-16)29-20(22)23/h3-10,12,20H,11H2,1-2H3
InChIKeyFRSYGFVTZYPKFU-UHFFFAOYSA-N
MW406.38 g/mol
LogP5.32
Rot. Bonds7

About 2-[3-(1,1-difluoroethyl)phenyl]-1-[1-[4-(difluoromethoxy)phenyl]-3-methylpyrazol-4-yl]ethanone

2-[3-(1,1-difluoroethyl)phenyl]-1-[1-[4-(difluoromethoxy)phenyl]-3-methylpyrazol-4-yl]ethanone (PubChem CID 158122218) has the molecular formula C21H18F4N2O2 and a molecular weight of 406.38 g/mol. Its IUPAC name is 2-[3-(1,1-difluoroethyl)phenyl]-1-[1-[4-(difluoromethoxy)phenyl]-3-methylpyrazol-4-yl]ethanone.

Molecular Properties

Compound Name2-[3-(1,1-difluoroethyl)phenyl]-1-[1-[4-(difluoromethoxy)phenyl]-3-methylpyrazol-4-yl]ethanone
PubChem CID158122218
Molecular FormulaC21H18F4N2O2
Molecular Weight406.38 g/mol
Exact Mass406.13
IUPAC Name2-[3-(1,1-difluoroethyl)phenyl]-1-[1-[4-(difluoromethoxy)phenyl]-3-methylpyrazol-4-yl]ethanone
SMILESCc1nn(-c2ccc(OC(F)F)cc2)cc1C(=O)Cc1cccc(C(C)(F)F)c1
InChIInChI=1S/C21H18F4N2O2/c1-13-18(19(28)11-14-4-3-5-15(10-14)21(2,24)25)12-27(26-13)16-6-8-17(9-7-16)29-20(22)23/h3-10,12,20H,11H2,1-2H3
InChIKeyFRSYGFVTZYPKFU-UHFFFAOYSA-N
XLogP5.32
TPSA44.12 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500406.38
LogP ≤ 55.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[3-(1,1-difluoroethyl)phenyl]-1-[1-[4-(difluoromethoxy)phenyl]-3-methylpyrazol-4-yl]ethanone?
The IUPAC name of 2-[3-(1,1-difluoroethyl)phenyl]-1-[1-[4-(difluoromethoxy)phenyl]-3-methylpyrazol-4-yl]ethanone (CID 158122218) is 2-[3-(1,1-difluoroethyl)phenyl]-1-[1-[4-(difluoromethoxy)phenyl]-3-methylpyrazol-4-yl]ethanone.
What is the SMILES notation for 2-[3-(1,1-difluoroethyl)phenyl]-1-[1-[4-(difluoromethoxy)phenyl]-3-methylpyrazol-4-yl]ethanone?
The canonical SMILES for 2-[3-(1,1-difluoroethyl)phenyl]-1-[1-[4-(difluoromethoxy)phenyl]-3-methylpyrazol-4-yl]ethanone is Cc1nn(-c2ccc(OC(F)F)cc2)cc1C(=O)Cc1cccc(C(C)(F)F)c1.
What is the InChIKey of 2-[3-(1,1-difluoroethyl)phenyl]-1-[1-[4-(difluoromethoxy)phenyl]-3-methylpyrazol-4-yl]ethanone?
The InChIKey is FRSYGFVTZYPKFU-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18F4N2O2/c1-13-18(19(28)11-14-4-3-5-15(10-14)21(2,24)25)12-27(26-13)16-6-8-17(9-7-16)29-20(22)23/h3-10,12,20H,11H2,1-2H3.
What are the key properties of 2-[3-(1,1-difluoroethyl)phenyl]-1-[1-[4-(difluoromethoxy)phenyl]-3-methylpyrazol-4-yl]ethanone?
2-[3-(1,1-difluoroethyl)phenyl]-1-[1-[4-(difluoromethoxy)phenyl]-3-methylpyrazol-4-yl]ethanone has a molecular weight of 406.38 g/mol, XLogP of 5.32, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(1,1-difluoroethyl)phenyl]-1-[1-[4-(difluoromethoxy)phenyl]-3-methylpyrazol-4-yl]ethanone is sourced from PubChem (CID 158122218), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).