ethyl 1-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]-3-(trifluoromethyl)pyrazole-5-carboxylate

C14H20F3N3O4 — CID 174296750

IUPACethyl 1-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]-3-(trifluoromethyl)pyrazole-5-carboxylate
SMILESCCOC(=O)c1cc(C(F)(F)F)nn1CCNC(=O)OC(C)(C)C
InChIInChI=1S/C14H20F3N3O4/c1-5-23-11(21)9-8-10(14(15,16)17)19-20(9)7-6-18-12(22)24-13(2,3)4/h8H,5-7H2,1-4H3,(H,18,22)
InChIKeyJQHRLRKLANGMCK-UHFFFAOYSA-N
MW351.33 g/mol
LogP2.60
Rot. Bonds5

About ethyl 1-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]-3-(trifluoromethyl)pyrazole-5-carboxylate

ethyl 1-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]-3-(trifluoromethyl)pyrazole-5-carboxylate (PubChem CID 174296750) has the molecular formula C14H20F3N3O4 and a molecular weight of 351.33 g/mol. Its IUPAC name is ethyl 1-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]-3-(trifluoromethyl)pyrazole-5-carboxylate.

Molecular Properties

Compound Nameethyl 1-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]-3-(trifluoromethyl)pyrazole-5-carboxylate
PubChem CID174296750
Molecular FormulaC14H20F3N3O4
Molecular Weight351.33 g/mol
Exact Mass351.14
IUPAC Nameethyl 1-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]-3-(trifluoromethyl)pyrazole-5-carboxylate
SMILESCCOC(=O)c1cc(C(F)(F)F)nn1CCNC(=O)OC(C)(C)C
InChIInChI=1S/C14H20F3N3O4/c1-5-23-11(21)9-8-10(14(15,16)17)19-20(9)7-6-18-12(22)24-13(2,3)4/h8H,5-7H2,1-4H3,(H,18,22)
InChIKeyJQHRLRKLANGMCK-UHFFFAOYSA-N
XLogP2.60
TPSA82.45 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.33
LogP ≤ 52.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of ethyl 1-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]-3-(trifluoromethyl)pyrazole-5-carboxylate?
The IUPAC name of ethyl 1-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]-3-(trifluoromethyl)pyrazole-5-carboxylate (CID 174296750) is ethyl 1-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]-3-(trifluoromethyl)pyrazole-5-carboxylate.
What is the SMILES notation for ethyl 1-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]-3-(trifluoromethyl)pyrazole-5-carboxylate?
The canonical SMILES for ethyl 1-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]-3-(trifluoromethyl)pyrazole-5-carboxylate is CCOC(=O)c1cc(C(F)(F)F)nn1CCNC(=O)OC(C)(C)C.
What is the InChIKey of ethyl 1-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]-3-(trifluoromethyl)pyrazole-5-carboxylate?
The InChIKey is JQHRLRKLANGMCK-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20F3N3O4/c1-5-23-11(21)9-8-10(14(15,16)17)19-20(9)7-6-18-12(22)24-13(2,3)4/h8H,5-7H2,1-4H3,(H,18,22).
What are the key properties of ethyl 1-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]-3-(trifluoromethyl)pyrazole-5-carboxylate?
ethyl 1-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]-3-(trifluoromethyl)pyrazole-5-carboxylate has a molecular weight of 351.33 g/mol, XLogP of 2.60, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]-3-(trifluoromethyl)pyrazole-5-carboxylate is sourced from PubChem (CID 174296750), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).