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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Related Compounds

N-[3-(1,1-difluoroethyl)phenyl]-1-[4-(difluoromethoxy)phenyl]-3-methylpyrazole-4-carboxamide
CID 139443020
1-(1,3-dimethylpyrazol-4-yl)-2-[3-(trifluoromethyl)phenyl]ethanone
CID 102802687
N-[3-(1,1-difluoroethyl)phenyl]-1-[4-(difluoromethoxy)phenyl]-3-methyl-5-(methylamino)pyrazole-4-carboxamide
CID 155311325
2-[3-[3-[1-[4-(1,1-difluoroethyl)phenyl]-3-methylpyrazol-4-yl]butoxy]phenyl]acetic acid
CID 142922949
N-[3-(1,1-difluoroethyl)phenyl]-1-[4-(difluoromethoxy)phenyl]-3,4-dimethyl-5-oxopyrazole-4-carboxamide
CID 155311046
N-[3-(1,1-difluoroethyl)phenyl]-1-[4-(difluoromethoxy)phenyl]-3-methyl-5-oxo-4-prop-2-enylpyrazole-4-carboxamide
CID 155311205
4-chloro-N-[3-(1,1-difluoroethyl)phenyl]-1-[4-(difluoromethoxy)phenyl]-3-methyl-5-oxopyrazole-4-carboxamide
CID 155311340
N-[3-(1,1-difluoroethyl)phenyl]-1-[4-(difluoromethoxy)phenyl]-3-methyl-5-oxo-4-propylpyrazole-4-carboxamide
CID 155311592
2-[4-(difluoromethoxy)phenyl]-N-(1,1-diphenylethyl)acetamide
CID 56522955
2-[3-(difluoromethoxy)phenyl]-N-(2-hydroxy-2-phenylpropyl)acetamide
CID 111334767
4-[2-[3-(1,1-difluoroethyl)phenyl]acetyl]-2-[4-(difluoromethoxy)-3-(5-methyl-1H-1,2,4-triazol-3-yl)phenyl]-5-methyl-4H-pyrazol-3-one
CID 152891209
2-[2-[4-(difluoromethoxy)phenyl]acetyl]benzoic acid
CID 147173854

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).