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

C17H20F3N5O4S — CID 175343169

IUPACethyl 3-[ethoxycarbonylcarbamothioyl-[[2-(1,2,2-trifluoroethyl)pyrazol-3-yl]methyl]amino]-1H-pyrrole-2-carboxylate
SMILESCCOC(=O)NC(=S)N(Cc1ccnn1C(F)C(F)F)c1cc[nH]c1C(=O)OCC
InChIInChI=1S/C17H20F3N5O4S/c1-3-28-15(26)12-11(6-7-21-12)24(16(30)23-17(27)29-4-2)9-10-5-8-22-25(10)14(20)13(18)19/h5-8,13-14,21H,3-4,9H2,1-2H3,(H,23,27,30)
InChIKeyQCTHJJIDUOFYPT-UHFFFAOYSA-N
MW447.44 g/mol
LogP3.16
Rot. Bonds8

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

ethyl 3-[ethoxycarbonylcarbamothioyl-[[2-(1,2,2-trifluoroethyl)pyrazol-3-yl]methyl]amino]-1H-pyrrole-2-carboxylate (PubChem CID 175343169) has the molecular formula C17H20F3N5O4S and a molecular weight of 447.44 g/mol. Its IUPAC name is ethyl 3-[ethoxycarbonylcarbamothioyl-[[2-(1,2,2-trifluoroethyl)pyrazol-3-yl]methyl]amino]-1H-pyrrole-2-carboxylate.

Molecular Properties

Compound Nameethyl 3-[ethoxycarbonylcarbamothioyl-[[2-(1,2,2-trifluoroethyl)pyrazol-3-yl]methyl]amino]-1H-pyrrole-2-carboxylate
PubChem CID175343169
Molecular FormulaC17H20F3N5O4S
Molecular Weight447.44 g/mol
Exact Mass447.12
IUPAC Nameethyl 3-[ethoxycarbonylcarbamothioyl-[[2-(1,2,2-trifluoroethyl)pyrazol-3-yl]methyl]amino]-1H-pyrrole-2-carboxylate
SMILESCCOC(=O)NC(=S)N(Cc1ccnn1C(F)C(F)F)c1cc[nH]c1C(=O)OCC
InChIInChI=1S/C17H20F3N5O4S/c1-3-28-15(26)12-11(6-7-21-12)24(16(30)23-17(27)29-4-2)9-10-5-8-22-25(10)14(20)13(18)19/h5-8,13-14,21H,3-4,9H2,1-2H3,(H,23,27,30)
InChIKeyQCTHJJIDUOFYPT-UHFFFAOYSA-N
XLogP3.16
TPSA101.48 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.44
LogP ≤ 53.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethyl 3-[ethoxycarbonylcarbamothioyl-[[2-(1,2,2-trifluoroethyl)pyrazol-3-yl]methyl]amino]-1H-pyrrole-2-carboxylate?
The IUPAC name of ethyl 3-[ethoxycarbonylcarbamothioyl-[[2-(1,2,2-trifluoroethyl)pyrazol-3-yl]methyl]amino]-1H-pyrrole-2-carboxylate (CID 175343169) is ethyl 3-[ethoxycarbonylcarbamothioyl-[[2-(1,2,2-trifluoroethyl)pyrazol-3-yl]methyl]amino]-1H-pyrrole-2-carboxylate.
What is the SMILES notation for ethyl 3-[ethoxycarbonylcarbamothioyl-[[2-(1,2,2-trifluoroethyl)pyrazol-3-yl]methyl]amino]-1H-pyrrole-2-carboxylate?
The canonical SMILES for ethyl 3-[ethoxycarbonylcarbamothioyl-[[2-(1,2,2-trifluoroethyl)pyrazol-3-yl]methyl]amino]-1H-pyrrole-2-carboxylate is CCOC(=O)NC(=S)N(Cc1ccnn1C(F)C(F)F)c1cc[nH]c1C(=O)OCC.
What is the InChIKey of ethyl 3-[ethoxycarbonylcarbamothioyl-[[2-(1,2,2-trifluoroethyl)pyrazol-3-yl]methyl]amino]-1H-pyrrole-2-carboxylate?
The InChIKey is QCTHJJIDUOFYPT-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20F3N5O4S/c1-3-28-15(26)12-11(6-7-21-12)24(16(30)23-17(27)29-4-2)9-10-5-8-22-25(10)14(20)13(18)19/h5-8,13-14,21H,3-4,9H2,1-2H3,(H,23,27,30).
What are the key properties of ethyl 3-[ethoxycarbonylcarbamothioyl-[[2-(1,2,2-trifluoroethyl)pyrazol-3-yl]methyl]amino]-1H-pyrrole-2-carboxylate?
ethyl 3-[ethoxycarbonylcarbamothioyl-[[2-(1,2,2-trifluoroethyl)pyrazol-3-yl]methyl]amino]-1H-pyrrole-2-carboxylate has a molecular weight of 447.44 g/mol, XLogP of 3.16, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[ethoxycarbonylcarbamothioyl-[[2-(1,2,2-trifluoroethyl)pyrazol-3-yl]methyl]amino]-1H-pyrrole-2-carboxylate is sourced from PubChem (CID 175343169), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).