5-[(Z)-1-aminooxy-3-[2-methyl-5-(1,1,2,2,2-pentafluoroethyl)-4-(trifluoromethyl)pyrazol-3-yl]prop-1-enyl]-N-(1-carbamothioylcyclopropyl)-2-chlorobenzamide

C21H18ClF8N5O2S — CID 167067602

IUPAC5-[(Z)-1-aminooxy-3-[2-methyl-5-(1,1,2,2,2-pentafluoroethyl)-4-(trifluoromethyl)pyrazol-3-yl]prop-1-enyl]-N-(1-carbamothioylcyclopropyl)-2-chlorobenzamide
SMILESCn1nc(C(F)(F)C(F)(F)F)c(C(F)(F)F)c1C/C=C(\ON)c1ccc(Cl)c(C(=O)NC2(C(N)=S)CC2)c1
InChIInChI=1S/C21H18ClF8N5O2S/c1-35-12(14(20(25,26)27)15(34-35)19(23,24)21(28,29)30)4-5-13(37-32)9-2-3-11(22)10(8-9)16(36)33-18(6-7-18)17(31)38/h2-3,5,8H,4,6-7,32H2,1H3,(H2,31,38)(H,33,36)/b13-5-
InChIKeyRKMOEVZTXYOTBS-ACAGNQJTSA-N
MW591.91 g/mol
LogP4.77
Rot. Bonds8

About 5-[(Z)-1-aminooxy-3-[2-methyl-5-(1,1,2,2,2-pentafluoroethyl)-4-(trifluoromethyl)pyrazol-3-yl]prop-1-enyl]-N-(1-carbamothioylcyclopropyl)-2-chlorobenzamide

5-[(Z)-1-aminooxy-3-[2-methyl-5-(1,1,2,2,2-pentafluoroethyl)-4-(trifluoromethyl)pyrazol-3-yl]prop-1-enyl]-N-(1-carbamothioylcyclopropyl)-2-chlorobenzamide (PubChem CID 167067602) has the molecular formula C21H18ClF8N5O2S and a molecular weight of 591.91 g/mol. Its IUPAC name is 5-[(Z)-1-aminooxy-3-[2-methyl-5-(1,1,2,2,2-pentafluoroethyl)-4-(trifluoromethyl)pyrazol-3-yl]prop-1-enyl]-N-(1-carbamothioylcyclopropyl)-2-chlorobenzamide.

Molecular Properties

Compound Name5-[(Z)-1-aminooxy-3-[2-methyl-5-(1,1,2,2,2-pentafluoroethyl)-4-(trifluoromethyl)pyrazol-3-yl]prop-1-enyl]-N-(1-carbamothioylcyclopropyl)-2-chlorobenzamide
PubChem CID167067602
Molecular FormulaC21H18ClF8N5O2S
Molecular Weight591.91 g/mol
Exact Mass591.07
IUPAC Name5-[(Z)-1-aminooxy-3-[2-methyl-5-(1,1,2,2,2-pentafluoroethyl)-4-(trifluoromethyl)pyrazol-3-yl]prop-1-enyl]-N-(1-carbamothioylcyclopropyl)-2-chlorobenzamide
SMILESCn1nc(C(F)(F)C(F)(F)F)c(C(F)(F)F)c1C/C=C(\ON)c1ccc(Cl)c(C(=O)NC2(C(N)=S)CC2)c1
InChIInChI=1S/C21H18ClF8N5O2S/c1-35-12(14(20(25,26)27)15(34-35)19(23,24)21(28,29)30)4-5-13(37-32)9-2-3-11(22)10(8-9)16(36)33-18(6-7-18)17(31)38/h2-3,5,8H,4,6-7,32H2,1H3,(H2,31,38)(H,33,36)/b13-5-
InChIKeyRKMOEVZTXYOTBS-ACAGNQJTSA-N
XLogP4.77
TPSA108.19 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500591.91
LogP ≤ 54.77
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Perfluorinated_chain', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-[(Z)-1-aminooxy-3-[2-methyl-5-(1,1,2,2,2-pentafluoroethyl)-4-(trifluoromethyl)pyrazol-3-yl]prop-1-enyl]-N-(1-carbamothioylcyclopropyl)-2-chlorobenzamide?
The IUPAC name of 5-[(Z)-1-aminooxy-3-[2-methyl-5-(1,1,2,2,2-pentafluoroethyl)-4-(trifluoromethyl)pyrazol-3-yl]prop-1-enyl]-N-(1-carbamothioylcyclopropyl)-2-chlorobenzamide (CID 167067602) is 5-[(Z)-1-aminooxy-3-[2-methyl-5-(1,1,2,2,2-pentafluoroethyl)-4-(trifluoromethyl)pyrazol-3-yl]prop-1-enyl]-N-(1-carbamothioylcyclopropyl)-2-chlorobenzamide.
What is the SMILES notation for 5-[(Z)-1-aminooxy-3-[2-methyl-5-(1,1,2,2,2-pentafluoroethyl)-4-(trifluoromethyl)pyrazol-3-yl]prop-1-enyl]-N-(1-carbamothioylcyclopropyl)-2-chlorobenzamide?
The canonical SMILES for 5-[(Z)-1-aminooxy-3-[2-methyl-5-(1,1,2,2,2-pentafluoroethyl)-4-(trifluoromethyl)pyrazol-3-yl]prop-1-enyl]-N-(1-carbamothioylcyclopropyl)-2-chlorobenzamide is Cn1nc(C(F)(F)C(F)(F)F)c(C(F)(F)F)c1C/C=C(\ON)c1ccc(Cl)c(C(=O)NC2(C(N)=S)CC2)c1.
What is the InChIKey of 5-[(Z)-1-aminooxy-3-[2-methyl-5-(1,1,2,2,2-pentafluoroethyl)-4-(trifluoromethyl)pyrazol-3-yl]prop-1-enyl]-N-(1-carbamothioylcyclopropyl)-2-chlorobenzamide?
The InChIKey is RKMOEVZTXYOTBS-ACAGNQJTSA-N. The full InChI is InChI=1S/C21H18ClF8N5O2S/c1-35-12(14(20(25,26)27)15(34-35)19(23,24)21(28,29)30)4-5-13(37-32)9-2-3-11(22)10(8-9)16(36)33-18(6-7-18)17(31)38/h2-3,5,8H,4,6-7,32H2,1H3,(H2,31,38)(H,33,36)/b13-5-.
What are the key properties of 5-[(Z)-1-aminooxy-3-[2-methyl-5-(1,1,2,2,2-pentafluoroethyl)-4-(trifluoromethyl)pyrazol-3-yl]prop-1-enyl]-N-(1-carbamothioylcyclopropyl)-2-chlorobenzamide?
5-[(Z)-1-aminooxy-3-[2-methyl-5-(1,1,2,2,2-pentafluoroethyl)-4-(trifluoromethyl)pyrazol-3-yl]prop-1-enyl]-N-(1-carbamothioylcyclopropyl)-2-chlorobenzamide has a molecular weight of 591.91 g/mol, XLogP of 4.77, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(Z)-1-aminooxy-3-[2-methyl-5-(1,1,2,2,2-pentafluoroethyl)-4-(trifluoromethyl)pyrazol-3-yl]prop-1-enyl]-N-(1-carbamothioylcyclopropyl)-2-chlorobenzamide is sourced from PubChem (CID 167067602), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).