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

C13H15F3N4O2 — CID 166517042

IUPACethyl 3-[[2-(2,2,2-trifluoroethyl)pyrazol-3-yl]methylamino]-1H-pyrrole-2-carboxylate
SMILESCCOC(=O)c1[nH]ccc1NCc1ccnn1CC(F)(F)F
InChIInChI=1S/C13H15F3N4O2/c1-2-22-12(21)11-10(4-5-17-11)18-7-9-3-6-19-20(9)8-13(14,15)16/h3-6,17-18H,2,7-8H2,1H3
InChIKeyZBSCSUYZJBSWLP-UHFFFAOYSA-N
MW316.28 g/mol
LogP2.56
Rot. Bonds6

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

ethyl 3-[[2-(2,2,2-trifluoroethyl)pyrazol-3-yl]methylamino]-1H-pyrrole-2-carboxylate (PubChem CID 166517042) has the molecular formula C13H15F3N4O2 and a molecular weight of 316.28 g/mol. Its IUPAC name is ethyl 3-[[2-(2,2,2-trifluoroethyl)pyrazol-3-yl]methylamino]-1H-pyrrole-2-carboxylate.

Molecular Properties

Compound Nameethyl 3-[[2-(2,2,2-trifluoroethyl)pyrazol-3-yl]methylamino]-1H-pyrrole-2-carboxylate
PubChem CID166517042
Molecular FormulaC13H15F3N4O2
Molecular Weight316.28 g/mol
Exact Mass316.11
IUPAC Nameethyl 3-[[2-(2,2,2-trifluoroethyl)pyrazol-3-yl]methylamino]-1H-pyrrole-2-carboxylate
SMILESCCOC(=O)c1[nH]ccc1NCc1ccnn1CC(F)(F)F
InChIInChI=1S/C13H15F3N4O2/c1-2-22-12(21)11-10(4-5-17-11)18-7-9-3-6-19-20(9)8-13(14,15)16/h3-6,17-18H,2,7-8H2,1H3
InChIKeyZBSCSUYZJBSWLP-UHFFFAOYSA-N
XLogP2.56
TPSA71.94 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.28
LogP ≤ 52.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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

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Related Compounds

Ethyl 3-amino-1H-pyrrole-2-carboxylate
CID 2773439
3-Amino-2-ethoxycarbonylpyrrole hydrochloride
CID 16427091
ethyl 1-methyl-1H,4H-pyrrolo[3,2-c]pyrazole-5-carboxylate
CID 137194912
Methyl 3-amino-1H-pyrrole-2-carboxylate
CID 118989583
methyl 3-amino-1H-pyrrole-2-carboxylate hydrochloride
CID 155821617
Ethyl 4-amino-1H-pyrrole-2-carboxylate
CID 271572
Methyl pyrazolo[1,5-a]pyrazine-4-carboxylate
CID 155292847
ethyl 4-[(1-tert-butylpyrazole-4-carbonyl)amino]-1H-pyrrole-2-carboxylate
CID 71989508
Ethyl 3-amino-1-methyl-1H-pyrrole-2-carboxylate
CID 45082654
ethyl 3-[(2-fluorophenyl)methylamino]-1H-pyrrole-2-carboxylate
CID 67068486
Methyl 5-[4-amino-3-(difluoromethyl)pyrazol-1-yl]pyridine-2-carboxylate
CID 138694963
fluoro 1-(2-ethoxycarbonyl-1H-pyrrol-3-yl)pyrrole-2-carboxylate
CID 144239786

Frequently Asked Questions

What is the IUPAC name of ethyl 3-[[2-(2,2,2-trifluoroethyl)pyrazol-3-yl]methylamino]-1H-pyrrole-2-carboxylate?
The IUPAC name of ethyl 3-[[2-(2,2,2-trifluoroethyl)pyrazol-3-yl]methylamino]-1H-pyrrole-2-carboxylate (CID 166517042) is ethyl 3-[[2-(2,2,2-trifluoroethyl)pyrazol-3-yl]methylamino]-1H-pyrrole-2-carboxylate.
What is the SMILES notation for ethyl 3-[[2-(2,2,2-trifluoroethyl)pyrazol-3-yl]methylamino]-1H-pyrrole-2-carboxylate?
The canonical SMILES for ethyl 3-[[2-(2,2,2-trifluoroethyl)pyrazol-3-yl]methylamino]-1H-pyrrole-2-carboxylate is CCOC(=O)c1[nH]ccc1NCc1ccnn1CC(F)(F)F.
What is the InChIKey of ethyl 3-[[2-(2,2,2-trifluoroethyl)pyrazol-3-yl]methylamino]-1H-pyrrole-2-carboxylate?
The InChIKey is ZBSCSUYZJBSWLP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15F3N4O2/c1-2-22-12(21)11-10(4-5-17-11)18-7-9-3-6-19-20(9)8-13(14,15)16/h3-6,17-18H,2,7-8H2,1H3.
What are the key properties of ethyl 3-[[2-(2,2,2-trifluoroethyl)pyrazol-3-yl]methylamino]-1H-pyrrole-2-carboxylate?
ethyl 3-[[2-(2,2,2-trifluoroethyl)pyrazol-3-yl]methylamino]-1H-pyrrole-2-carboxylate has a molecular weight of 316.28 g/mol, XLogP of 2.56, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[[2-(2,2,2-trifluoroethyl)pyrazol-3-yl]methylamino]-1H-pyrrole-2-carboxylate is sourced from PubChem (CID 166517042), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).