4-chloro-5-[2-(difluoromethoxy)-4-(4,4,4-trifluorobutyl)phenyl]-1-ethyl-N-[(4-methylsulfonylcyclohexyl)methyl]pyrazole-3-carboxamide

C25H31ClF5N3O4S — CID 146287307

IUPAC4-chloro-5-[2-(difluoromethoxy)-4-(4,4,4-trifluorobutyl)phenyl]-1-ethyl-N-[(4-methylsulfonylcyclohexyl)methyl]pyrazole-3-carboxamide
SMILESCCn1nc(C(=O)NCC2CCC(S(C)(=O)=O)CC2)c(Cl)c1-c1ccc(CCCC(F)(F)F)cc1OC(F)F
InChIInChI=1S/C25H31ClF5N3O4S/c1-3-34-22(18-11-8-15(5-4-12-25(29,30)31)13-19(18)38-24(27)28)20(26)21(33-34)23(35)32-14-16-6-9-17(10-7-16)39(2,36)37/h8,11,13,16-17,24H,3-7,9-10,12,14H2,1-2H3,(H,32,35)
InChIKeyMORCGXHHSGYFOU-UHFFFAOYSA-N
MW600.05 g/mol
LogP6.04
Rot. Bonds11

About 4-chloro-5-[2-(difluoromethoxy)-4-(4,4,4-trifluorobutyl)phenyl]-1-ethyl-N-[(4-methylsulfonylcyclohexyl)methyl]pyrazole-3-carboxamide

4-chloro-5-[2-(difluoromethoxy)-4-(4,4,4-trifluorobutyl)phenyl]-1-ethyl-N-[(4-methylsulfonylcyclohexyl)methyl]pyrazole-3-carboxamide (PubChem CID 146287307) has the molecular formula C25H31ClF5N3O4S and a molecular weight of 600.05 g/mol. Its IUPAC name is 4-chloro-5-[2-(difluoromethoxy)-4-(4,4,4-trifluorobutyl)phenyl]-1-ethyl-N-[(4-methylsulfonylcyclohexyl)methyl]pyrazole-3-carboxamide.

Molecular Properties

Compound Name4-chloro-5-[2-(difluoromethoxy)-4-(4,4,4-trifluorobutyl)phenyl]-1-ethyl-N-[(4-methylsulfonylcyclohexyl)methyl]pyrazole-3-carboxamide
PubChem CID146287307
Molecular FormulaC25H31ClF5N3O4S
Molecular Weight600.05 g/mol
Exact Mass599.16
IUPAC Name4-chloro-5-[2-(difluoromethoxy)-4-(4,4,4-trifluorobutyl)phenyl]-1-ethyl-N-[(4-methylsulfonylcyclohexyl)methyl]pyrazole-3-carboxamide
SMILESCCn1nc(C(=O)NCC2CCC(S(C)(=O)=O)CC2)c(Cl)c1-c1ccc(CCCC(F)(F)F)cc1OC(F)F
InChIInChI=1S/C25H31ClF5N3O4S/c1-3-34-22(18-11-8-15(5-4-12-25(29,30)31)13-19(18)38-24(27)28)20(26)21(33-34)23(35)32-14-16-6-9-17(10-7-16)39(2,36)37/h8,11,13,16-17,24H,3-7,9-10,12,14H2,1-2H3,(H,32,35)
InChIKeyMORCGXHHSGYFOU-UHFFFAOYSA-N
XLogP6.04
TPSA90.29 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500600.05
LogP ≤ 56.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

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-[(2R)-5,5,5-trifluoro-2-hydroxypentan-2-yl]phenyl]-1-ethyl-N-[(4-methylsulfonylcyclohexyl)methyl]pyrazole-3-carboxamide
CID 146287512
4-chloro-5-[2-(difluoromethoxy)-4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]-1-ethyl-N-[(4-methylsulfonylcyclohexyl)methyl]pyrazole-3-carboxamide
CID 146287330
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
4-chloro-1-ethyl-5-[2-methoxy-4-(3,3,3-trifluoro-2-methylpropyl)phenyl]-N-[(4-methylsulfonylcyclohexyl)methyl]pyrazole-3-carboxamide
CID 146287583
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
4-chloro-5-[4-(difluoromethoxy)-6-[[(2R)-1,1,1-trifluorobutan-2-yl]amino]-3-pyridinyl]-1-ethyl-N-[(4-methylsulfonylcyclohexyl)methyl]pyrazole-3-carboxamide
CID 146286251
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-[4-(difluoromethoxy)-6-(4,4,4-trifluorobutyl)-3-pyridinyl]-1-methyl-N-[(4-methylsulfonylcyclohexyl)methyl]pyrazole-3-carboxamide
CID 167159453
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-(3,3,3-trifluoro-2,2-dimethylpropyl)phenyl]-1-ethyl-N-[(4-methylsulfonylcyclohexyl)methyl]pyrazole-3-carboxamide;nickel
CID 153377538
4-chloro-1-ethyl-N-[(4-methylsulfonylcyclohexyl)methyl]-5-[4-(3,3,3-trifluoro-2,2-dimethylpropyl)-2-(trifluoromethyl)phenyl]pyrazole-3-carboxamide
CID 146287391

Frequently Asked Questions

What is the IUPAC name of 4-chloro-5-[2-(difluoromethoxy)-4-(4,4,4-trifluorobutyl)phenyl]-1-ethyl-N-[(4-methylsulfonylcyclohexyl)methyl]pyrazole-3-carboxamide?
The IUPAC name of 4-chloro-5-[2-(difluoromethoxy)-4-(4,4,4-trifluorobutyl)phenyl]-1-ethyl-N-[(4-methylsulfonylcyclohexyl)methyl]pyrazole-3-carboxamide (CID 146287307) is 4-chloro-5-[2-(difluoromethoxy)-4-(4,4,4-trifluorobutyl)phenyl]-1-ethyl-N-[(4-methylsulfonylcyclohexyl)methyl]pyrazole-3-carboxamide.
What is the SMILES notation for 4-chloro-5-[2-(difluoromethoxy)-4-(4,4,4-trifluorobutyl)phenyl]-1-ethyl-N-[(4-methylsulfonylcyclohexyl)methyl]pyrazole-3-carboxamide?
The canonical SMILES for 4-chloro-5-[2-(difluoromethoxy)-4-(4,4,4-trifluorobutyl)phenyl]-1-ethyl-N-[(4-methylsulfonylcyclohexyl)methyl]pyrazole-3-carboxamide is CCn1nc(C(=O)NCC2CCC(S(C)(=O)=O)CC2)c(Cl)c1-c1ccc(CCCC(F)(F)F)cc1OC(F)F.
What is the InChIKey of 4-chloro-5-[2-(difluoromethoxy)-4-(4,4,4-trifluorobutyl)phenyl]-1-ethyl-N-[(4-methylsulfonylcyclohexyl)methyl]pyrazole-3-carboxamide?
The InChIKey is MORCGXHHSGYFOU-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H31ClF5N3O4S/c1-3-34-22(18-11-8-15(5-4-12-25(29,30)31)13-19(18)38-24(27)28)20(26)21(33-34)23(35)32-14-16-6-9-17(10-7-16)39(2,36)37/h8,11,13,16-17,24H,3-7,9-10,12,14H2,1-2H3,(H,32,35).
What are the key properties of 4-chloro-5-[2-(difluoromethoxy)-4-(4,4,4-trifluorobutyl)phenyl]-1-ethyl-N-[(4-methylsulfonylcyclohexyl)methyl]pyrazole-3-carboxamide?
4-chloro-5-[2-(difluoromethoxy)-4-(4,4,4-trifluorobutyl)phenyl]-1-ethyl-N-[(4-methylsulfonylcyclohexyl)methyl]pyrazole-3-carboxamide has a molecular weight of 600.05 g/mol, XLogP of 6.04, 11 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-5-[2-(difluoromethoxy)-4-(4,4,4-trifluorobutyl)phenyl]-1-ethyl-N-[(4-methylsulfonylcyclohexyl)methyl]pyrazole-3-carboxamide is sourced from PubChem (CID 146287307), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).