1-(1-bicyclo[2.1.0]pentanylmethyl)-3-cyclopropyl-N-[1-hydroxy-2-(methylsulfonimidoyl)-4-pyridinylidene]-4-(trifluoromethyl)pyrazole-5-carboxamide

C20H22F3N5O3S — CID 171772346

IUPAC1-(1-bicyclo[2.1.0]pentanylmethyl)-3-cyclopropyl-N-[1-hydroxy-2-(methylsulfonimidoyl)-4-pyridinylidene]-4-(trifluoromethyl)pyrazole-5-carboxamide
SMILES[H]N=S(C)(=O)c1c/c(=N/C(=O)c2c(C(F)(F)F)c(C3CC3)nn2CC23CCC2C3)ccn1O
InChIInChI=1S/C20H22F3N5O3S/c1-32(24,31)14-8-13(5-7-28(14)30)25-18(29)17-15(20(21,22)23)16(11-2-3-11)26-27(17)10-19-6-4-12(19)9-19/h5,7-8,11-12,24,30H,2-4,6,9-10H2,1H3/b25-13+
InChIKeyUDAKTWQANNLSON-DHRITJCHSA-N
MW469.49 g/mol
LogP3.39
Rot. Bonds5

About 1-(1-bicyclo[2.1.0]pentanylmethyl)-3-cyclopropyl-N-[1-hydroxy-2-(methylsulfonimidoyl)-4-pyridinylidene]-4-(trifluoromethyl)pyrazole-5-carboxamide

1-(1-bicyclo[2.1.0]pentanylmethyl)-3-cyclopropyl-N-[1-hydroxy-2-(methylsulfonimidoyl)-4-pyridinylidene]-4-(trifluoromethyl)pyrazole-5-carboxamide (PubChem CID 171772346) has the molecular formula C20H22F3N5O3S and a molecular weight of 469.49 g/mol. Its IUPAC name is 1-(1-bicyclo[2.1.0]pentanylmethyl)-3-cyclopropyl-N-[1-hydroxy-2-(methylsulfonimidoyl)-4-pyridinylidene]-4-(trifluoromethyl)pyrazole-5-carboxamide.

Molecular Properties

Compound Name1-(1-bicyclo[2.1.0]pentanylmethyl)-3-cyclopropyl-N-[1-hydroxy-2-(methylsulfonimidoyl)-4-pyridinylidene]-4-(trifluoromethyl)pyrazole-5-carboxamide
PubChem CID171772346
Molecular FormulaC20H22F3N5O3S
Molecular Weight469.49 g/mol
Exact Mass469.14
IUPAC Name1-(1-bicyclo[2.1.0]pentanylmethyl)-3-cyclopropyl-N-[1-hydroxy-2-(methylsulfonimidoyl)-4-pyridinylidene]-4-(trifluoromethyl)pyrazole-5-carboxamide
SMILES[H]N=S(C)(=O)c1c/c(=N/C(=O)c2c(C(F)(F)F)c(C3CC3)nn2CC23CCC2C3)ccn1O
InChIInChI=1S/C20H22F3N5O3S/c1-32(24,31)14-8-13(5-7-28(14)30)25-18(29)17-15(20(21,22)23)16(11-2-3-11)26-27(17)10-19-6-4-12(19)9-19/h5,7-8,11-12,24,30H,2-4,6,9-10H2,1H3/b25-13+
InChIKeyUDAKTWQANNLSON-DHRITJCHSA-N
XLogP3.39
TPSA113.33 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500469.49
LogP ≤ 53.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'N-hydroxyl_pyridine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-(1-bicyclo[2.1.0]pentanylmethyl)-3-cyclopropyl-N-[1-hydroxy-2-(methylsulfonimidoyl)-4-pyridinylidene]-4-(trifluoromethyl)pyrazole-5-carboxamide?
The IUPAC name of 1-(1-bicyclo[2.1.0]pentanylmethyl)-3-cyclopropyl-N-[1-hydroxy-2-(methylsulfonimidoyl)-4-pyridinylidene]-4-(trifluoromethyl)pyrazole-5-carboxamide (CID 171772346) is 1-(1-bicyclo[2.1.0]pentanylmethyl)-3-cyclopropyl-N-[1-hydroxy-2-(methylsulfonimidoyl)-4-pyridinylidene]-4-(trifluoromethyl)pyrazole-5-carboxamide.
What is the SMILES notation for 1-(1-bicyclo[2.1.0]pentanylmethyl)-3-cyclopropyl-N-[1-hydroxy-2-(methylsulfonimidoyl)-4-pyridinylidene]-4-(trifluoromethyl)pyrazole-5-carboxamide?
The canonical SMILES for 1-(1-bicyclo[2.1.0]pentanylmethyl)-3-cyclopropyl-N-[1-hydroxy-2-(methylsulfonimidoyl)-4-pyridinylidene]-4-(trifluoromethyl)pyrazole-5-carboxamide is [H]N=S(C)(=O)c1c/c(=N/C(=O)c2c(C(F)(F)F)c(C3CC3)nn2CC23CCC2C3)ccn1O.
What is the InChIKey of 1-(1-bicyclo[2.1.0]pentanylmethyl)-3-cyclopropyl-N-[1-hydroxy-2-(methylsulfonimidoyl)-4-pyridinylidene]-4-(trifluoromethyl)pyrazole-5-carboxamide?
The InChIKey is UDAKTWQANNLSON-DHRITJCHSA-N. The full InChI is InChI=1S/C20H22F3N5O3S/c1-32(24,31)14-8-13(5-7-28(14)30)25-18(29)17-15(20(21,22)23)16(11-2-3-11)26-27(17)10-19-6-4-12(19)9-19/h5,7-8,11-12,24,30H,2-4,6,9-10H2,1H3/b25-13+.
What are the key properties of 1-(1-bicyclo[2.1.0]pentanylmethyl)-3-cyclopropyl-N-[1-hydroxy-2-(methylsulfonimidoyl)-4-pyridinylidene]-4-(trifluoromethyl)pyrazole-5-carboxamide?
1-(1-bicyclo[2.1.0]pentanylmethyl)-3-cyclopropyl-N-[1-hydroxy-2-(methylsulfonimidoyl)-4-pyridinylidene]-4-(trifluoromethyl)pyrazole-5-carboxamide has a molecular weight of 469.49 g/mol, XLogP of 3.39, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1-bicyclo[2.1.0]pentanylmethyl)-3-cyclopropyl-N-[1-hydroxy-2-(methylsulfonimidoyl)-4-pyridinylidene]-4-(trifluoromethyl)pyrazole-5-carboxamide is sourced from PubChem (CID 171772346), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).