ethyl 3-morpholin-4-yl-1-(2,2,2-trifluoroethyl)pyrazole-4-carboxylate

C12H16F3N3O3 — CID 134461736

IUPACethyl 3-morpholin-4-yl-1-(2,2,2-trifluoroethyl)pyrazole-4-carboxylate
SMILESCCOC(=O)c1cn(CC(F)(F)F)nc1N1CCOCC1
InChIInChI=1S/C12H16F3N3O3/c1-2-21-11(19)9-7-18(8-12(13,14)15)16-10(9)17-3-5-20-6-4-17/h7H,2-6,8H2,1H3
InChIKeyWXWMTDMXYLXBBO-UHFFFAOYSA-N
MW307.27 g/mol
LogP1.46
Rot. Bonds4

About ethyl 3-morpholin-4-yl-1-(2,2,2-trifluoroethyl)pyrazole-4-carboxylate

ethyl 3-morpholin-4-yl-1-(2,2,2-trifluoroethyl)pyrazole-4-carboxylate (PubChem CID 134461736) has the molecular formula C12H16F3N3O3 and a molecular weight of 307.27 g/mol. Its IUPAC name is ethyl 3-morpholin-4-yl-1-(2,2,2-trifluoroethyl)pyrazole-4-carboxylate.

Molecular Properties

Compound Nameethyl 3-morpholin-4-yl-1-(2,2,2-trifluoroethyl)pyrazole-4-carboxylate
PubChem CID134461736
Molecular FormulaC12H16F3N3O3
Molecular Weight307.27 g/mol
Exact Mass307.11
IUPAC Nameethyl 3-morpholin-4-yl-1-(2,2,2-trifluoroethyl)pyrazole-4-carboxylate
SMILESCCOC(=O)c1cn(CC(F)(F)F)nc1N1CCOCC1
InChIInChI=1S/C12H16F3N3O3/c1-2-21-11(19)9-7-18(8-12(13,14)15)16-10(9)17-3-5-20-6-4-17/h7H,2-6,8H2,1H3
InChIKeyWXWMTDMXYLXBBO-UHFFFAOYSA-N
XLogP1.46
TPSA56.59 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.27
LogP ≤ 51.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of ethyl 3-morpholin-4-yl-1-(2,2,2-trifluoroethyl)pyrazole-4-carboxylate?
The IUPAC name of ethyl 3-morpholin-4-yl-1-(2,2,2-trifluoroethyl)pyrazole-4-carboxylate (CID 134461736) is ethyl 3-morpholin-4-yl-1-(2,2,2-trifluoroethyl)pyrazole-4-carboxylate.
What is the SMILES notation for ethyl 3-morpholin-4-yl-1-(2,2,2-trifluoroethyl)pyrazole-4-carboxylate?
The canonical SMILES for ethyl 3-morpholin-4-yl-1-(2,2,2-trifluoroethyl)pyrazole-4-carboxylate is CCOC(=O)c1cn(CC(F)(F)F)nc1N1CCOCC1.
What is the InChIKey of ethyl 3-morpholin-4-yl-1-(2,2,2-trifluoroethyl)pyrazole-4-carboxylate?
The InChIKey is WXWMTDMXYLXBBO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16F3N3O3/c1-2-21-11(19)9-7-18(8-12(13,14)15)16-10(9)17-3-5-20-6-4-17/h7H,2-6,8H2,1H3.
What are the key properties of ethyl 3-morpholin-4-yl-1-(2,2,2-trifluoroethyl)pyrazole-4-carboxylate?
ethyl 3-morpholin-4-yl-1-(2,2,2-trifluoroethyl)pyrazole-4-carboxylate has a molecular weight of 307.27 g/mol, XLogP of 1.46, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-morpholin-4-yl-1-(2,2,2-trifluoroethyl)pyrazole-4-carboxylate is sourced from PubChem (CID 134461736), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).