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

C19H22ClF5N2O — CID 153295995

IUPAC4-chloro-5-[2-(difluoromethoxy)-4-(3,3,3-trifluoro-2,2-dimethylpropyl)phenyl]-1,3-diethylpyrazole
SMILESCCc1nn(CC)c(-c2ccc(CC(C)(C)C(F)(F)F)cc2OC(F)F)c1Cl
InChIInChI=1S/C19H22ClF5N2O/c1-5-13-15(20)16(27(6-2)26-13)12-8-7-11(9-14(12)28-17(21)22)10-18(3,4)19(23,24)25/h7-9,17H,5-6,10H2,1-4H3
InChIKeyXOHRBURMVGLSBO-UHFFFAOYSA-N
MW424.84 g/mol
LogP6.52
Rot. Bonds7

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

4-chloro-5-[2-(difluoromethoxy)-4-(3,3,3-trifluoro-2,2-dimethylpropyl)phenyl]-1,3-diethylpyrazole (PubChem CID 153295995) has the molecular formula C19H22ClF5N2O and a molecular weight of 424.84 g/mol. Its IUPAC name is 4-chloro-5-[2-(difluoromethoxy)-4-(3,3,3-trifluoro-2,2-dimethylpropyl)phenyl]-1,3-diethylpyrazole.

Molecular Properties

Compound Name4-chloro-5-[2-(difluoromethoxy)-4-(3,3,3-trifluoro-2,2-dimethylpropyl)phenyl]-1,3-diethylpyrazole
PubChem CID153295995
Molecular FormulaC19H22ClF5N2O
Molecular Weight424.84 g/mol
Exact Mass424.13
IUPAC Name4-chloro-5-[2-(difluoromethoxy)-4-(3,3,3-trifluoro-2,2-dimethylpropyl)phenyl]-1,3-diethylpyrazole
SMILESCCc1nn(CC)c(-c2ccc(CC(C)(C)C(F)(F)F)cc2OC(F)F)c1Cl
InChIInChI=1S/C19H22ClF5N2O/c1-5-13-15(20)16(27(6-2)26-13)12-8-7-11(9-14(12)28-17(21)22)10-18(3,4)19(23,24)25/h7-9,17H,5-6,10H2,1-4H3
InChIKeyXOHRBURMVGLSBO-UHFFFAOYSA-N
XLogP6.52
TPSA27.05 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500424.84
LogP ≤ 56.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

4-chloro-5-[2-(difluoromethoxy)-4-(4,4,4-trifluoro-2,2-dimethylbutyl)phenyl]-1,3-diethylpyrazole
CID 153296144
4-[4-chloro-5-[2-(difluoromethoxy)-4-(3,3,3-trifluoro-2,2-dimethylpropyl)phenyl]-3-ethylpyrazol-1-yl]butanenitrile
CID 153296255
4-chloro-5-[2-(difluoromethoxy)-4-[(2S)-3,3,3-trifluoro-2-methylpropyl]phenyl]-1,3-diethylpyrazole
CID 153295881
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
4-chloro-5-[2-(difluoromethoxy)-4-(3,3,3-trifluoro-2,2-dimethylpropyl)phenyl]-1-ethyl-3-[[4-(sulfinatoamino)cyclohexyl]methylcarbamoyl]pyrazole
CID 153296229
N-[[(1S,4S)-2-(bromoamino)-1-hydroxy-4-methylcyclohexyl]methyl]-4-chloro-5-[2-(difluoromethoxy)-4-(3,3,3-trifluoro-2,2-dimethylpropyl)phenyl]-1-ethylpyrazole-3-carboxamide
CID 153296058
4-chloro-5-[2-(difluoromethoxy)-4-(3,3,3-trifluoro-2,2-dimethylpropyl)phenyl]-N-[[(1R,2R)-1,2-dihydroxy-4-methylsulfonylcyclohexyl]methyl]-1-ethylpyrazole-3-carboxamide
CID 146287555
4-chloro-5-[2-(difluoromethoxy)-4-(3,3,3-trifluoro-2,2-dimethylpropyl)phenyl]-N-[(1,2-dihydroxy-4-methylsulfonylcyclohexyl)methyl]-1-ethylpyrazole-3-carboxamide
CID 146287494
4-chloro-5-[2-(difluoromethoxy)-4-(3,3,3-trifluoro-2,2-dimethylpropyl)phenyl]-N-[[(1R,2R,4S)-1,2-dihydroxy-4-methylcyclohexyl]methyl]-1-ethylpyrazole-3-carboxamide;sulfur dioxide
CID 159004151
4-chloro-5-[2-(difluoromethoxy)-4-(3,3,3-trifluoro-2,2-dimethylpropyl)phenyl]-1-ethyl-N-[(4-methylsulfonylcyclohexyl)methyl]pyrazole-3-carboxamide;nickel
CID 153377538
N-[[4-(acetylsulfamoyl)cyclohexyl]methyl]-4-chloro-5-[2-(difluoromethoxy)-4-(3,3,3-trifluoro-2,2-dimethylpropyl)phenyl]-1-ethylpyrazole-3-carboxamide
CID 153296267

Frequently Asked Questions

What is the IUPAC name of 4-chloro-5-[2-(difluoromethoxy)-4-(3,3,3-trifluoro-2,2-dimethylpropyl)phenyl]-1,3-diethylpyrazole?
The IUPAC name of 4-chloro-5-[2-(difluoromethoxy)-4-(3,3,3-trifluoro-2,2-dimethylpropyl)phenyl]-1,3-diethylpyrazole (CID 153295995) is 4-chloro-5-[2-(difluoromethoxy)-4-(3,3,3-trifluoro-2,2-dimethylpropyl)phenyl]-1,3-diethylpyrazole.
What is the SMILES notation for 4-chloro-5-[2-(difluoromethoxy)-4-(3,3,3-trifluoro-2,2-dimethylpropyl)phenyl]-1,3-diethylpyrazole?
The canonical SMILES for 4-chloro-5-[2-(difluoromethoxy)-4-(3,3,3-trifluoro-2,2-dimethylpropyl)phenyl]-1,3-diethylpyrazole is CCc1nn(CC)c(-c2ccc(CC(C)(C)C(F)(F)F)cc2OC(F)F)c1Cl.
What is the InChIKey of 4-chloro-5-[2-(difluoromethoxy)-4-(3,3,3-trifluoro-2,2-dimethylpropyl)phenyl]-1,3-diethylpyrazole?
The InChIKey is XOHRBURMVGLSBO-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22ClF5N2O/c1-5-13-15(20)16(27(6-2)26-13)12-8-7-11(9-14(12)28-17(21)22)10-18(3,4)19(23,24)25/h7-9,17H,5-6,10H2,1-4H3.
What are the key properties of 4-chloro-5-[2-(difluoromethoxy)-4-(3,3,3-trifluoro-2,2-dimethylpropyl)phenyl]-1,3-diethylpyrazole?
4-chloro-5-[2-(difluoromethoxy)-4-(3,3,3-trifluoro-2,2-dimethylpropyl)phenyl]-1,3-diethylpyrazole has a molecular weight of 424.84 g/mol, XLogP of 6.52, 7 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-(3,3,3-trifluoro-2,2-dimethylpropyl)phenyl]-1,3-diethylpyrazole is sourced from PubChem (CID 153295995), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).