ethyl [1-[6-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]oxy-5-nitropyrimidin-4-yl]piperidin-3-yl] carbonate

C17H19F3N6O6 — CID 69377537

IUPACethyl [1-[6-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]oxy-5-nitropyrimidin-4-yl]piperidin-3-yl] carbonate
SMILESCCOC(=O)OC1CCCN(c2ncnc(Oc3cc(C(F)(F)F)nn3C)c2[N+](=O)[O-])C1
InChIInChI=1S/C17H19F3N6O6/c1-3-30-16(27)31-10-5-4-6-25(8-10)14-13(26(28)29)15(22-9-21-14)32-12-7-11(17(18,19)20)23-24(12)2/h7,9-10H,3-6,8H2,1-2H3
InChIKeyIZEBYWIQIHFCEN-UHFFFAOYSA-N
MW460.37 g/mol
LogP3.07
Rot. Bonds6

About ethyl [1-[6-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]oxy-5-nitropyrimidin-4-yl]piperidin-3-yl] carbonate

ethyl [1-[6-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]oxy-5-nitropyrimidin-4-yl]piperidin-3-yl] carbonate (PubChem CID 69377537) has the molecular formula C17H19F3N6O6 and a molecular weight of 460.37 g/mol. Its IUPAC name is ethyl [1-[6-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]oxy-5-nitropyrimidin-4-yl]piperidin-3-yl] carbonate.

Molecular Properties

Compound Nameethyl [1-[6-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]oxy-5-nitropyrimidin-4-yl]piperidin-3-yl] carbonate
PubChem CID69377537
Molecular FormulaC17H19F3N6O6
Molecular Weight460.37 g/mol
Exact Mass460.13
IUPAC Nameethyl [1-[6-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]oxy-5-nitropyrimidin-4-yl]piperidin-3-yl] carbonate
SMILESCCOC(=O)OC1CCCN(c2ncnc(Oc3cc(C(F)(F)F)nn3C)c2[N+](=O)[O-])C1
InChIInChI=1S/C17H19F3N6O6/c1-3-30-16(27)31-10-5-4-6-25(8-10)14-13(26(28)29)15(22-9-21-14)32-12-7-11(17(18,19)20)23-24(12)2/h7,9-10H,3-6,8H2,1-2H3
InChIKeyIZEBYWIQIHFCEN-UHFFFAOYSA-N
XLogP3.07
TPSA134.74 Ų
H-Bond Donors
H-Bond Acceptors11
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500460.37
LogP ≤ 53.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

[1-[6-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]oxy-5-nitropyrimidin-4-yl]piperidin-4-yl] carbamate
CID 69378316
N-(2-amino-2-oxoethyl)-1-[6-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]oxy-5-nitropyrimidin-4-yl]pyrrolidine-2-carboxamide
CID 3779870
4-[4-(2-fluorophenyl)piperazin-1-yl]-6-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]oxy-5-nitropyrimidine
CID 3556880
ethyl [1-[5-nitro-6-[4-(trifluoromethylsulfanyl)phenoxy]pyrimidin-4-yl]piperidin-4-yl] carbonate
CID 69377486
4-(2,5-dimethylpyrazol-3-yl)oxy-5-nitro-6-[4-(trifluoromethyl)piperidin-1-yl]pyrimidine
CID 58216375
ethyl [1-[6-[4-(4-hydroxyphenyl)sulfonylphenoxy]-5-nitropyrimidin-4-yl]piperidin-4-yl] carbonate
CID 69376878
[1-[6-[3,5-bis(trifluoromethyl)anilino]-5-nitropyrimidin-4-yl]piperidin-4-yl] ethyl carbonate
CID 87801667
[1-[6-(4-benzoylphenoxy)-5-nitropyrimidin-4-yl]piperidin-4-yl] ethyl carbonate
CID 69377409
6-(3-ethoxypiperidin-1-yl)-5-nitropyrimidin-4-amine
CID 80806123
ethyl 1-[6-(5-bromoquinolin-8-yl)oxy-5-nitropyrimidin-4-yl]piperidine-3-carboxylate
CID 23494372
ethyl 1-[6-(6-chloro-3-phenylpyridazin-4-yl)oxy-5-nitropyrimidin-4-yl]piperidine-4-carboxylate
CID 6413176
ethyl 1-[6-[4-(2-hydroxyethyl)piperazin-1-yl]-5-nitropyrimidin-4-yl]piperidine-3-carboxylate
CID 23492587

Frequently Asked Questions

What is the IUPAC name of ethyl [1-[6-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]oxy-5-nitropyrimidin-4-yl]piperidin-3-yl] carbonate?
The IUPAC name of ethyl [1-[6-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]oxy-5-nitropyrimidin-4-yl]piperidin-3-yl] carbonate (CID 69377537) is ethyl [1-[6-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]oxy-5-nitropyrimidin-4-yl]piperidin-3-yl] carbonate.
What is the SMILES notation for ethyl [1-[6-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]oxy-5-nitropyrimidin-4-yl]piperidin-3-yl] carbonate?
The canonical SMILES for ethyl [1-[6-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]oxy-5-nitropyrimidin-4-yl]piperidin-3-yl] carbonate is CCOC(=O)OC1CCCN(c2ncnc(Oc3cc(C(F)(F)F)nn3C)c2[N+](=O)[O-])C1.
What is the InChIKey of ethyl [1-[6-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]oxy-5-nitropyrimidin-4-yl]piperidin-3-yl] carbonate?
The InChIKey is IZEBYWIQIHFCEN-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19F3N6O6/c1-3-30-16(27)31-10-5-4-6-25(8-10)14-13(26(28)29)15(22-9-21-14)32-12-7-11(17(18,19)20)23-24(12)2/h7,9-10H,3-6,8H2,1-2H3.
What are the key properties of ethyl [1-[6-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]oxy-5-nitropyrimidin-4-yl]piperidin-3-yl] carbonate?
ethyl [1-[6-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]oxy-5-nitropyrimidin-4-yl]piperidin-3-yl] carbonate has a molecular weight of 460.37 g/mol, XLogP of 3.07, 6 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl [1-[6-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]oxy-5-nitropyrimidin-4-yl]piperidin-3-yl] carbonate is sourced from PubChem (CID 69377537), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).