ethyl 3-[ethoxycarbonylcarbamothioyl-[[2-(2,2,2-trifluoroethyl)pyrazol-3-yl]methyl]amino]-1H-pyrrole-2-carboxylate

C17H20F3N5O4S — CID 166517021

IUPACethyl 3-[ethoxycarbonylcarbamothioyl-[[2-(2,2,2-trifluoroethyl)pyrazol-3-yl]methyl]amino]-1H-pyrrole-2-carboxylate
SMILESCCOC(=O)NC(=S)N(Cc1ccnn1CC(F)(F)F)c1cc[nH]c1C(=O)OCC
InChIInChI=1S/C17H20F3N5O4S/c1-3-28-14(26)13-12(6-7-21-13)24(15(30)23-16(27)29-4-2)9-11-5-8-22-25(11)10-17(18,19)20/h5-8,21H,3-4,9-10H2,1-2H3,(H,23,27,30)
InChIKeyKYXGOOCTIFYUHJ-UHFFFAOYSA-N
MW447.44 g/mol
LogP2.99
Rot. Bonds7

About ethyl 3-[ethoxycarbonylcarbamothioyl-[[2-(2,2,2-trifluoroethyl)pyrazol-3-yl]methyl]amino]-1H-pyrrole-2-carboxylate

ethyl 3-[ethoxycarbonylcarbamothioyl-[[2-(2,2,2-trifluoroethyl)pyrazol-3-yl]methyl]amino]-1H-pyrrole-2-carboxylate (PubChem CID 166517021) has the molecular formula C17H20F3N5O4S and a molecular weight of 447.44 g/mol. Its IUPAC name is ethyl 3-[ethoxycarbonylcarbamothioyl-[[2-(2,2,2-trifluoroethyl)pyrazol-3-yl]methyl]amino]-1H-pyrrole-2-carboxylate.

Molecular Properties

Compound Nameethyl 3-[ethoxycarbonylcarbamothioyl-[[2-(2,2,2-trifluoroethyl)pyrazol-3-yl]methyl]amino]-1H-pyrrole-2-carboxylate
PubChem CID166517021
Molecular FormulaC17H20F3N5O4S
Molecular Weight447.44 g/mol
Exact Mass447.12
IUPAC Nameethyl 3-[ethoxycarbonylcarbamothioyl-[[2-(2,2,2-trifluoroethyl)pyrazol-3-yl]methyl]amino]-1H-pyrrole-2-carboxylate
SMILESCCOC(=O)NC(=S)N(Cc1ccnn1CC(F)(F)F)c1cc[nH]c1C(=O)OCC
InChIInChI=1S/C17H20F3N5O4S/c1-3-28-14(26)13-12(6-7-21-13)24(15(30)23-16(27)29-4-2)9-11-5-8-22-25(11)10-17(18,19)20/h5-8,21H,3-4,9-10H2,1-2H3,(H,23,27,30)
InChIKeyKYXGOOCTIFYUHJ-UHFFFAOYSA-N
XLogP2.99
TPSA101.48 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.44
LogP ≤ 52.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze ethyl 3-[ethoxycarbonylcarbamothioyl-[[2-(2,2,2-trifluoroethyl)pyrazol-3-yl]methyl]amino]-1H-pyrrole-2-carboxylate with MolForge

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Related Compounds

ethyl 4-[(1-tert-butylpyrazole-4-carbonyl)amino]-1H-pyrrole-2-carboxylate
CID 71989508
ethyl 3-[[3-(2,2-difluoroethyl)imidazol-4-yl]methyl-(ethoxycarbonylcarbamothioyl)amino]-1H-pyrrole-2-carboxylate
CID 166516958
ethyl 3-[ethoxycarbonylcarbamothioyl-[2-(1,1,1-trifluorobutan-2-yloxy)ethyl]amino]-4-methyl-1H-pyrrole-2-carboxylate
CID 166516961
ethyl 3-[ethoxycarbonylcarbamothioyl-[4,4,4-trifluoro-3-(hydroxymethyl)butyl]amino]-1H-pyrrole-2-carboxylate
CID 166516977
ethyl 4-[(dimethylamino)methyl]-3-[ethoxycarbonylcarbamothioyl-[2-(1,1,1-trifluoropropan-2-yloxy)ethyl]amino]-1H-pyrrole-2-carboxylate
CID 166516979
ethyl 3-[2-(2,2-difluorocyclopropyl)oxyethyl-(ethoxycarbonylcarbamothioyl)amino]-1H-pyrrole-2-carboxylate
CID 166516984
ethyl 3-[ethoxycarbonylcarbamothioyl-[2-[2,2,2-trifluoro-1-(1H-imidazol-2-yl)ethoxy]ethyl]amino]-1H-pyrrole-2-carboxylate
CID 166516997
ethyl 3-[[ethoxycarbonyl(ethyl)carbamothioyl]-[2-[1,1,1-trifluoro-3-[[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]propan-2-yl]oxyethyl]amino]-1H-pyrrole-2-carboxylate
CID 166517024
ethyl 3-[ethoxycarbonylcarbamothioyl-[2-(1,1,1-trifluoropentan-2-yloxy)ethyl]amino]-4-methyl-1H-pyrrole-2-carboxylate
CID 166517030
ethyl 3-[ethoxycarbonylcarbamothioyl-[2-[1-(trifluoromethyl)cyclobutyl]oxyethyl]amino]-1H-pyrrole-2-carboxylate
CID 166517036
ethyl 3-[[2-(2,2,2-trifluoroethyl)pyrazol-3-yl]methylamino]-1H-pyrrole-2-carboxylate
CID 166517042
ethyl 3-[ethoxycarbonylcarbamothioyl-[2-[1-(trifluoromethyl)cyclopentyl]oxyethyl]amino]-1H-pyrrole-2-carboxylate
CID 166517058

Frequently Asked Questions

What is the IUPAC name of ethyl 3-[ethoxycarbonylcarbamothioyl-[[2-(2,2,2-trifluoroethyl)pyrazol-3-yl]methyl]amino]-1H-pyrrole-2-carboxylate?
The IUPAC name of ethyl 3-[ethoxycarbonylcarbamothioyl-[[2-(2,2,2-trifluoroethyl)pyrazol-3-yl]methyl]amino]-1H-pyrrole-2-carboxylate (CID 166517021) is ethyl 3-[ethoxycarbonylcarbamothioyl-[[2-(2,2,2-trifluoroethyl)pyrazol-3-yl]methyl]amino]-1H-pyrrole-2-carboxylate.
What is the SMILES notation for ethyl 3-[ethoxycarbonylcarbamothioyl-[[2-(2,2,2-trifluoroethyl)pyrazol-3-yl]methyl]amino]-1H-pyrrole-2-carboxylate?
The canonical SMILES for ethyl 3-[ethoxycarbonylcarbamothioyl-[[2-(2,2,2-trifluoroethyl)pyrazol-3-yl]methyl]amino]-1H-pyrrole-2-carboxylate is CCOC(=O)NC(=S)N(Cc1ccnn1CC(F)(F)F)c1cc[nH]c1C(=O)OCC.
What is the InChIKey of ethyl 3-[ethoxycarbonylcarbamothioyl-[[2-(2,2,2-trifluoroethyl)pyrazol-3-yl]methyl]amino]-1H-pyrrole-2-carboxylate?
The InChIKey is KYXGOOCTIFYUHJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20F3N5O4S/c1-3-28-14(26)13-12(6-7-21-13)24(15(30)23-16(27)29-4-2)9-11-5-8-22-25(11)10-17(18,19)20/h5-8,21H,3-4,9-10H2,1-2H3,(H,23,27,30).
What are the key properties of ethyl 3-[ethoxycarbonylcarbamothioyl-[[2-(2,2,2-trifluoroethyl)pyrazol-3-yl]methyl]amino]-1H-pyrrole-2-carboxylate?
ethyl 3-[ethoxycarbonylcarbamothioyl-[[2-(2,2,2-trifluoroethyl)pyrazol-3-yl]methyl]amino]-1H-pyrrole-2-carboxylate has a molecular weight of 447.44 g/mol, XLogP of 2.99, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[ethoxycarbonylcarbamothioyl-[[2-(2,2,2-trifluoroethyl)pyrazol-3-yl]methyl]amino]-1H-pyrrole-2-carboxylate is sourced from PubChem (CID 166517021), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).