4-chloro-5-[2-(difluoromethoxy)-4-(4,4,4-trifluoro-2,2-dimethylbutyl)phenyl]-1,3-diethylpyrazole

C20H24ClF5N2O — CID 153296144

IUPAC4-chloro-5-[2-(difluoromethoxy)-4-(4,4,4-trifluoro-2,2-dimethylbutyl)phenyl]-1,3-diethylpyrazole
SMILESCCc1nn(CC)c(-c2ccc(CC(C)(C)CC(F)(F)F)cc2OC(F)F)c1Cl
InChIInChI=1S/C20H24ClF5N2O/c1-5-14-16(21)17(28(6-2)27-14)13-8-7-12(9-15(13)29-18(22)23)10-19(3,4)11-20(24,25)26/h7-9,18H,5-6,10-11H2,1-4H3
InChIKeyMMGAJAUXQLHWEZ-UHFFFAOYSA-N
MW438.87 g/mol
LogP6.91
Rot. Bonds8

About 4-chloro-5-[2-(difluoromethoxy)-4-(4,4,4-trifluoro-2,2-dimethylbutyl)phenyl]-1,3-diethylpyrazole

4-chloro-5-[2-(difluoromethoxy)-4-(4,4,4-trifluoro-2,2-dimethylbutyl)phenyl]-1,3-diethylpyrazole (PubChem CID 153296144) has the molecular formula C20H24ClF5N2O and a molecular weight of 438.87 g/mol. Its IUPAC name is 4-chloro-5-[2-(difluoromethoxy)-4-(4,4,4-trifluoro-2,2-dimethylbutyl)phenyl]-1,3-diethylpyrazole.

Molecular Properties

Compound Name4-chloro-5-[2-(difluoromethoxy)-4-(4,4,4-trifluoro-2,2-dimethylbutyl)phenyl]-1,3-diethylpyrazole
PubChem CID153296144
Molecular FormulaC20H24ClF5N2O
Molecular Weight438.87 g/mol
Exact Mass438.15
IUPAC Name4-chloro-5-[2-(difluoromethoxy)-4-(4,4,4-trifluoro-2,2-dimethylbutyl)phenyl]-1,3-diethylpyrazole
SMILESCCc1nn(CC)c(-c2ccc(CC(C)(C)CC(F)(F)F)cc2OC(F)F)c1Cl
InChIInChI=1S/C20H24ClF5N2O/c1-5-14-16(21)17(28(6-2)27-14)13-8-7-12(9-15(13)29-18(22)23)10-19(3,4)11-20(24,25)26/h7-9,18H,5-6,10-11H2,1-4H3
InChIKeyMMGAJAUXQLHWEZ-UHFFFAOYSA-N
XLogP6.91
TPSA27.05 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500438.87
LogP ≤ 56.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

4-chloro-5-[2-(difluoromethoxy)-4-(3,3,3-trifluoro-2,2-dimethylpropyl)phenyl]-1,3-diethylpyrazole
CID 153295995
4-chloro-5-[2-(difluoromethoxy)-4-[(2S)-3,3,3-trifluoro-2-methylpropyl]phenyl]-1,3-diethylpyrazole
CID 153295881
4-[4-chloro-5-[2-(difluoromethoxy)-4-(3,3,3-trifluoro-2,2-dimethylpropyl)phenyl]-3-ethylpyrazol-1-yl]butanenitrile
CID 153296255
carbon dioxide;2-chloro-5-(4-chloro-1,3-diethylpyrazol-5-yl)-4-(difluoromethoxy)pyridine
CID 161297245
6-chloro-3-(4-chloro-1,3-diethylpyrazol-5-yl)-2-(difluoromethoxy)pyridine
CID 153296742
5-(4-chloro-1,3-diethylpyrazol-5-yl)-N-(1-cyclopropyl-2-methylpropan-2-yl)-4-(difluoromethoxy)pyridin-2-amine
CID 153296646
ethyl 4-chloro-5-[2-(difluoromethoxy)-4-[(2R)-3,3,3-trifluoro-2-methylpropyl]phenyl]-1-ethylpyrazole-3-carboxylate
CID 146287706
N-[[(2R,5R)-1-bromo-5-methylpiperidin-2-yl]methyl]-4-chloro-5-[2-(difluoromethoxy)-4-(2,2-dimethylpropyl)phenyl]-1-ethylpyrazole-3-carboxamide
CID 158294158
N-[[(2S,5R)-1-bromo-5-methylpiperidin-2-yl]methyl]-4-chloro-5-[2-(difluoromethoxy)-4-(2,2-dimethylpropyl)phenyl]-1-ethylpyrazole-3-carboxamide
CID 159641376
carbon dioxide;5-(2,5-diethyl-4-methylpyrazol-3-yl)-4-(difluoromethoxy)-N-(4,4,4-trifluoro-2-methylbutan-2-yl)pyridin-2-amine
CID 157459466
4-chloro-5-[2-(difluoromethoxy)-4-(3,3,3-trifluoro-2,2-dimethylpropyl)phenyl]-1-ethyl-N-[(4-methylsulfonylcyclohexyl)methyl]pyrazole-3-carboxamide
CID 146287265
4-chloro-5-[2-(difluoromethoxy)-4-(3,3,3-trifluoro-2,2-dimethylpropyl)phenyl]-N-[[(1S,2S,4S)-1,2-dihydroxy-4-methylcyclohexyl]methyl]-1-ethylpyrazole-3-carboxamide
CID 153296146

Frequently Asked Questions

What is the IUPAC name of 4-chloro-5-[2-(difluoromethoxy)-4-(4,4,4-trifluoro-2,2-dimethylbutyl)phenyl]-1,3-diethylpyrazole?
The IUPAC name of 4-chloro-5-[2-(difluoromethoxy)-4-(4,4,4-trifluoro-2,2-dimethylbutyl)phenyl]-1,3-diethylpyrazole (CID 153296144) is 4-chloro-5-[2-(difluoromethoxy)-4-(4,4,4-trifluoro-2,2-dimethylbutyl)phenyl]-1,3-diethylpyrazole.
What is the SMILES notation for 4-chloro-5-[2-(difluoromethoxy)-4-(4,4,4-trifluoro-2,2-dimethylbutyl)phenyl]-1,3-diethylpyrazole?
The canonical SMILES for 4-chloro-5-[2-(difluoromethoxy)-4-(4,4,4-trifluoro-2,2-dimethylbutyl)phenyl]-1,3-diethylpyrazole is CCc1nn(CC)c(-c2ccc(CC(C)(C)CC(F)(F)F)cc2OC(F)F)c1Cl.
What is the InChIKey of 4-chloro-5-[2-(difluoromethoxy)-4-(4,4,4-trifluoro-2,2-dimethylbutyl)phenyl]-1,3-diethylpyrazole?
The InChIKey is MMGAJAUXQLHWEZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24ClF5N2O/c1-5-14-16(21)17(28(6-2)27-14)13-8-7-12(9-15(13)29-18(22)23)10-19(3,4)11-20(24,25)26/h7-9,18H,5-6,10-11H2,1-4H3.
What are the key properties of 4-chloro-5-[2-(difluoromethoxy)-4-(4,4,4-trifluoro-2,2-dimethylbutyl)phenyl]-1,3-diethylpyrazole?
4-chloro-5-[2-(difluoromethoxy)-4-(4,4,4-trifluoro-2,2-dimethylbutyl)phenyl]-1,3-diethylpyrazole has a molecular weight of 438.87 g/mol, XLogP of 6.91, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-5-[2-(difluoromethoxy)-4-(4,4,4-trifluoro-2,2-dimethylbutyl)phenyl]-1,3-diethylpyrazole is sourced from PubChem (CID 153296144), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).