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

C18H20ClF5N2O — CID 153295881

IUPAC4-chloro-5-[2-(difluoromethoxy)-4-[(2S)-3,3,3-trifluoro-2-methylpropyl]phenyl]-1,3-diethylpyrazole
SMILESCCc1nn(CC)c(-c2ccc(C[C@H](C)C(F)(F)F)cc2OC(F)F)c1Cl
InChIInChI=1S/C18H20ClF5N2O/c1-4-13-15(19)16(26(5-2)25-13)12-7-6-11(8-10(3)18(22,23)24)9-14(12)27-17(20)21/h6-7,9-10,17H,4-5,8H2,1-3H3/t10-/m0/s1
InChIKeyOCTIVRHBGVWKJG-JTQLQIEISA-N
MW410.81 g/mol
LogP6.13
Rot. Bonds7

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

4-chloro-5-[2-(difluoromethoxy)-4-[(2S)-3,3,3-trifluoro-2-methylpropyl]phenyl]-1,3-diethylpyrazole (PubChem CID 153295881) has the molecular formula C18H20ClF5N2O and a molecular weight of 410.81 g/mol. Its IUPAC name is 4-chloro-5-[2-(difluoromethoxy)-4-[(2S)-3,3,3-trifluoro-2-methylpropyl]phenyl]-1,3-diethylpyrazole.

Molecular Properties

Compound Name4-chloro-5-[2-(difluoromethoxy)-4-[(2S)-3,3,3-trifluoro-2-methylpropyl]phenyl]-1,3-diethylpyrazole
PubChem CID153295881
Molecular FormulaC18H20ClF5N2O
Molecular Weight410.81 g/mol
Exact Mass410.12
IUPAC Name4-chloro-5-[2-(difluoromethoxy)-4-[(2S)-3,3,3-trifluoro-2-methylpropyl]phenyl]-1,3-diethylpyrazole
SMILESCCc1nn(CC)c(-c2ccc(C[C@H](C)C(F)(F)F)cc2OC(F)F)c1Cl
InChIInChI=1S/C18H20ClF5N2O/c1-4-13-15(19)16(26(5-2)25-13)12-7-6-11(8-10(3)18(22,23)24)9-14(12)27-17(20)21/h6-7,9-10,17H,4-5,8H2,1-3H3/t10-/m0/s1
InChIKeyOCTIVRHBGVWKJG-JTQLQIEISA-N
XLogP6.13
TPSA27.05 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500410.81
LogP ≤ 56.13
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-(4,4,4-trifluoro-2,2-dimethylbutyl)phenyl]-1,3-diethylpyrazole
CID 153296144
ethyl 4-chloro-5-[2-(difluoromethoxy)-4-[(2R)-3,3,3-trifluoro-2-methylpropyl]phenyl]-1-ethylpyrazole-3-carboxylate
CID 146287706
4-chloro-5-[2-(difluoromethoxy)-4-(3,3,3-trifluoro-2-methylpropyl)phenyl]-1-ethyl-N-[(4-methylcyclohexyl)methyl]pyrazole-3-carboxamide
CID 158708473
4-chloro-5-[2-(difluoromethoxy)-4-(3,3,3-trifluoro-2-methylpropyl)phenyl]-1-ethyl-N-[(4-methylcyclohexyl)methyl]pyrazole-3-carboxamide;sulfur dioxide
CID 158708472
4-chloro-5-[2-(difluoromethoxy)-4-[(2R)-3,3,3-trifluoro-2-methylpropyl]phenyl]-1-ethyl-N-[(4-sulfamoylcyclohexyl)methyl]pyrazole-3-carboxamide
CID 146287639
ethyl 4-chloro-5-[2-(difluoromethoxy)-4-[(2R)-3,3,3-trifluoro-2-methylpropyl]phenyl]-1-methylpyrazole-3-carboxylate
CID 146287485
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-ethyl-3-[[4-(sulfinatoamino)cyclohexyl]methylcarbamoyl]pyrazole
CID 153296117
4-chloro-5-[2-(difluoromethoxy)-4-[(2R)-3,3,3-trifluoro-2-methylpropyl]phenyl]-N-[[(1S,2S,4S)-1,2-dihydroxy-4-methylsulfonylcyclohexyl]methyl]-1-ethylpyrazole-3-carboxamide
CID 146287600
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

Frequently Asked Questions

What is the IUPAC name of 4-chloro-5-[2-(difluoromethoxy)-4-[(2S)-3,3,3-trifluoro-2-methylpropyl]phenyl]-1,3-diethylpyrazole?
The IUPAC name of 4-chloro-5-[2-(difluoromethoxy)-4-[(2S)-3,3,3-trifluoro-2-methylpropyl]phenyl]-1,3-diethylpyrazole (CID 153295881) is 4-chloro-5-[2-(difluoromethoxy)-4-[(2S)-3,3,3-trifluoro-2-methylpropyl]phenyl]-1,3-diethylpyrazole.
What is the SMILES notation for 4-chloro-5-[2-(difluoromethoxy)-4-[(2S)-3,3,3-trifluoro-2-methylpropyl]phenyl]-1,3-diethylpyrazole?
The canonical SMILES for 4-chloro-5-[2-(difluoromethoxy)-4-[(2S)-3,3,3-trifluoro-2-methylpropyl]phenyl]-1,3-diethylpyrazole is CCc1nn(CC)c(-c2ccc(C[C@H](C)C(F)(F)F)cc2OC(F)F)c1Cl.
What is the InChIKey of 4-chloro-5-[2-(difluoromethoxy)-4-[(2S)-3,3,3-trifluoro-2-methylpropyl]phenyl]-1,3-diethylpyrazole?
The InChIKey is OCTIVRHBGVWKJG-JTQLQIEISA-N. The full InChI is InChI=1S/C18H20ClF5N2O/c1-4-13-15(19)16(26(5-2)25-13)12-7-6-11(8-10(3)18(22,23)24)9-14(12)27-17(20)21/h6-7,9-10,17H,4-5,8H2,1-3H3/t10-/m0/s1.
What are the key properties of 4-chloro-5-[2-(difluoromethoxy)-4-[(2S)-3,3,3-trifluoro-2-methylpropyl]phenyl]-1,3-diethylpyrazole?
4-chloro-5-[2-(difluoromethoxy)-4-[(2S)-3,3,3-trifluoro-2-methylpropyl]phenyl]-1,3-diethylpyrazole has a molecular weight of 410.81 g/mol, XLogP of 6.13, 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-[(2S)-3,3,3-trifluoro-2-methylpropyl]phenyl]-1,3-diethylpyrazole is sourced from PubChem (CID 153295881), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).