1-[(4,4-difluorocyclohexyl)methyl]-N-[(E,1Z)-1-hydrazinylidene-4-methylsulfonylbut-2-en-2-yl]-3-methyl-4-(trifluoromethyl)pyrazole-5-carboxamide

C18H24F5N5O3S — CID 166528634

IUPAC1-[(4,4-difluorocyclohexyl)methyl]-N-[(E,1Z)-1-hydrazinylidene-4-methylsulfonylbut-2-en-2-yl]-3-methyl-4-(trifluoromethyl)pyrazole-5-carboxamide
SMILESCc1nn(CC2CCC(F)(F)CC2)c(C(=O)NC(/C=N\N)=C/CS(C)(=O)=O)c1C(F)(F)F
InChIInChI=1S/C18H24F5N5O3S/c1-11-14(18(21,22)23)15(16(29)26-13(9-25-24)5-8-32(2,30)31)28(27-11)10-12-3-6-17(19,20)7-4-12/h5,9,12H,3-4,6-8,10,24H2,1-2H3,(H,26,29)/b13-5+,25-9-
InChIKeyYLSHRUCWJZOXKL-TWILGOGNSA-N
MW485.48 g/mol
LogP2.64
Rot. Bonds7

About 1-[(4,4-difluorocyclohexyl)methyl]-N-[(E,1Z)-1-hydrazinylidene-4-methylsulfonylbut-2-en-2-yl]-3-methyl-4-(trifluoromethyl)pyrazole-5-carboxamide

1-[(4,4-difluorocyclohexyl)methyl]-N-[(E,1Z)-1-hydrazinylidene-4-methylsulfonylbut-2-en-2-yl]-3-methyl-4-(trifluoromethyl)pyrazole-5-carboxamide (PubChem CID 166528634) has the molecular formula C18H24F5N5O3S and a molecular weight of 485.48 g/mol. Its IUPAC name is 1-[(4,4-difluorocyclohexyl)methyl]-N-[(E,1Z)-1-hydrazinylidene-4-methylsulfonylbut-2-en-2-yl]-3-methyl-4-(trifluoromethyl)pyrazole-5-carboxamide.

Molecular Properties

Compound Name1-[(4,4-difluorocyclohexyl)methyl]-N-[(E,1Z)-1-hydrazinylidene-4-methylsulfonylbut-2-en-2-yl]-3-methyl-4-(trifluoromethyl)pyrazole-5-carboxamide
PubChem CID166528634
Molecular FormulaC18H24F5N5O3S
Molecular Weight485.48 g/mol
Exact Mass485.15
IUPAC Name1-[(4,4-difluorocyclohexyl)methyl]-N-[(E,1Z)-1-hydrazinylidene-4-methylsulfonylbut-2-en-2-yl]-3-methyl-4-(trifluoromethyl)pyrazole-5-carboxamide
SMILESCc1nn(CC2CCC(F)(F)CC2)c(C(=O)NC(/C=N\N)=C/CS(C)(=O)=O)c1C(F)(F)F
InChIInChI=1S/C18H24F5N5O3S/c1-11-14(18(21,22)23)15(16(29)26-13(9-25-24)5-8-32(2,30)31)28(27-11)10-12-3-6-17(19,20)7-4-12/h5,9,12H,3-4,6-8,10,24H2,1-2H3,(H,26,29)/b13-5+,25-9-
InChIKeyYLSHRUCWJZOXKL-TWILGOGNSA-N
XLogP2.64
TPSA119.44 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500485.48
LogP ≤ 52.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[(4,4-difluorocyclohexyl)methyl]-N-[(E,1Z)-1-hydrazinylidene-4-methylsulfonylbut-2-en-2-yl]-3-methyl-4-(trifluoromethyl)pyrazole-5-carboxamide?
The IUPAC name of 1-[(4,4-difluorocyclohexyl)methyl]-N-[(E,1Z)-1-hydrazinylidene-4-methylsulfonylbut-2-en-2-yl]-3-methyl-4-(trifluoromethyl)pyrazole-5-carboxamide (CID 166528634) is 1-[(4,4-difluorocyclohexyl)methyl]-N-[(E,1Z)-1-hydrazinylidene-4-methylsulfonylbut-2-en-2-yl]-3-methyl-4-(trifluoromethyl)pyrazole-5-carboxamide.
What is the SMILES notation for 1-[(4,4-difluorocyclohexyl)methyl]-N-[(E,1Z)-1-hydrazinylidene-4-methylsulfonylbut-2-en-2-yl]-3-methyl-4-(trifluoromethyl)pyrazole-5-carboxamide?
The canonical SMILES for 1-[(4,4-difluorocyclohexyl)methyl]-N-[(E,1Z)-1-hydrazinylidene-4-methylsulfonylbut-2-en-2-yl]-3-methyl-4-(trifluoromethyl)pyrazole-5-carboxamide is Cc1nn(CC2CCC(F)(F)CC2)c(C(=O)NC(/C=N\N)=C/CS(C)(=O)=O)c1C(F)(F)F.
What is the InChIKey of 1-[(4,4-difluorocyclohexyl)methyl]-N-[(E,1Z)-1-hydrazinylidene-4-methylsulfonylbut-2-en-2-yl]-3-methyl-4-(trifluoromethyl)pyrazole-5-carboxamide?
The InChIKey is YLSHRUCWJZOXKL-TWILGOGNSA-N. The full InChI is InChI=1S/C18H24F5N5O3S/c1-11-14(18(21,22)23)15(16(29)26-13(9-25-24)5-8-32(2,30)31)28(27-11)10-12-3-6-17(19,20)7-4-12/h5,9,12H,3-4,6-8,10,24H2,1-2H3,(H,26,29)/b13-5+,25-9-.
What are the key properties of 1-[(4,4-difluorocyclohexyl)methyl]-N-[(E,1Z)-1-hydrazinylidene-4-methylsulfonylbut-2-en-2-yl]-3-methyl-4-(trifluoromethyl)pyrazole-5-carboxamide?
1-[(4,4-difluorocyclohexyl)methyl]-N-[(E,1Z)-1-hydrazinylidene-4-methylsulfonylbut-2-en-2-yl]-3-methyl-4-(trifluoromethyl)pyrazole-5-carboxamide has a molecular weight of 485.48 g/mol, XLogP of 2.64, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4,4-difluorocyclohexyl)methyl]-N-[(E,1Z)-1-hydrazinylidene-4-methylsulfonylbut-2-en-2-yl]-3-methyl-4-(trifluoromethyl)pyrazole-5-carboxamide is sourced from PubChem (CID 166528634), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).