methyl 5-carbamoyl-4-nitro-1-[2-(2,2,2-trifluoroethoxy)ethyl]pyrazole-3-carboxylate

C10H11F3N4O6 — CID 58935634

IUPACmethyl 5-carbamoyl-4-nitro-1-[2-(2,2,2-trifluoroethoxy)ethyl]pyrazole-3-carboxylate
SMILESCOC(=O)c1nn(CCOCC(F)(F)F)c(C(N)=O)c1[N+](=O)[O-]
InChIInChI=1S/C10H11F3N4O6/c1-22-9(19)5-6(17(20)21)7(8(14)18)16(15-5)2-3-23-4-10(11,12)13/h2-4H2,1H3,(H2,14,18)
InChIKeyHYUDUAXIFRHEMQ-UHFFFAOYSA-N
MW340.21 g/mol
LogP0.26
Rot. Bonds7

About methyl 5-carbamoyl-4-nitro-1-[2-(2,2,2-trifluoroethoxy)ethyl]pyrazole-3-carboxylate

methyl 5-carbamoyl-4-nitro-1-[2-(2,2,2-trifluoroethoxy)ethyl]pyrazole-3-carboxylate (PubChem CID 58935634) has the molecular formula C10H11F3N4O6 and a molecular weight of 340.21 g/mol. Its IUPAC name is methyl 5-carbamoyl-4-nitro-1-[2-(2,2,2-trifluoroethoxy)ethyl]pyrazole-3-carboxylate.

Molecular Properties

Compound Namemethyl 5-carbamoyl-4-nitro-1-[2-(2,2,2-trifluoroethoxy)ethyl]pyrazole-3-carboxylate
PubChem CID58935634
Molecular FormulaC10H11F3N4O6
Molecular Weight340.21 g/mol
Exact Mass340.06
IUPAC Namemethyl 5-carbamoyl-4-nitro-1-[2-(2,2,2-trifluoroethoxy)ethyl]pyrazole-3-carboxylate
SMILESCOC(=O)c1nn(CCOCC(F)(F)F)c(C(N)=O)c1[N+](=O)[O-]
InChIInChI=1S/C10H11F3N4O6/c1-22-9(19)5-6(17(20)21)7(8(14)18)16(15-5)2-3-23-4-10(11,12)13/h2-4H2,1H3,(H2,14,18)
InChIKeyHYUDUAXIFRHEMQ-UHFFFAOYSA-N
XLogP0.26
TPSA139.58 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.21
LogP ≤ 50.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl 5-carbamoyl-4-nitro-1-[2-(2,2,2-trifluoroethoxy)ethyl]pyrazole-3-carboxylate?
The IUPAC name of methyl 5-carbamoyl-4-nitro-1-[2-(2,2,2-trifluoroethoxy)ethyl]pyrazole-3-carboxylate (CID 58935634) is methyl 5-carbamoyl-4-nitro-1-[2-(2,2,2-trifluoroethoxy)ethyl]pyrazole-3-carboxylate.
What is the SMILES notation for methyl 5-carbamoyl-4-nitro-1-[2-(2,2,2-trifluoroethoxy)ethyl]pyrazole-3-carboxylate?
The canonical SMILES for methyl 5-carbamoyl-4-nitro-1-[2-(2,2,2-trifluoroethoxy)ethyl]pyrazole-3-carboxylate is COC(=O)c1nn(CCOCC(F)(F)F)c(C(N)=O)c1[N+](=O)[O-].
What is the InChIKey of methyl 5-carbamoyl-4-nitro-1-[2-(2,2,2-trifluoroethoxy)ethyl]pyrazole-3-carboxylate?
The InChIKey is HYUDUAXIFRHEMQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H11F3N4O6/c1-22-9(19)5-6(17(20)21)7(8(14)18)16(15-5)2-3-23-4-10(11,12)13/h2-4H2,1H3,(H2,14,18).
What are the key properties of methyl 5-carbamoyl-4-nitro-1-[2-(2,2,2-trifluoroethoxy)ethyl]pyrazole-3-carboxylate?
methyl 5-carbamoyl-4-nitro-1-[2-(2,2,2-trifluoroethoxy)ethyl]pyrazole-3-carboxylate has a molecular weight of 340.21 g/mol, XLogP of 0.26, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-carbamoyl-4-nitro-1-[2-(2,2,2-trifluoroethoxy)ethyl]pyrazole-3-carboxylate is sourced from PubChem (CID 58935634), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).