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

C9H11F3N4O4 — CID 58935479

IUPAC3-methyl-4-nitro-1-[2-(2,2,2-trifluoroethoxy)ethyl]pyrazole-5-carboxamide
SMILESCc1nn(CCOCC(F)(F)F)c(C(N)=O)c1[N+](=O)[O-]
InChIInChI=1S/C9H11F3N4O4/c1-5-6(16(18)19)7(8(13)17)15(14-5)2-3-20-4-9(10,11)12/h2-4H2,1H3,(H2,13,17)
InChIKeyPQAKQBVBPRYIQK-UHFFFAOYSA-N
MW296.21 g/mol
LogP0.78
Rot. Bonds6

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

3-methyl-4-nitro-1-[2-(2,2,2-trifluoroethoxy)ethyl]pyrazole-5-carboxamide (PubChem CID 58935479) has the molecular formula C9H11F3N4O4 and a molecular weight of 296.21 g/mol. Its IUPAC name is 3-methyl-4-nitro-1-[2-(2,2,2-trifluoroethoxy)ethyl]pyrazole-5-carboxamide.

Molecular Properties

Compound Name3-methyl-4-nitro-1-[2-(2,2,2-trifluoroethoxy)ethyl]pyrazole-5-carboxamide
PubChem CID58935479
Molecular FormulaC9H11F3N4O4
Molecular Weight296.21 g/mol
Exact Mass296.07
IUPAC Name3-methyl-4-nitro-1-[2-(2,2,2-trifluoroethoxy)ethyl]pyrazole-5-carboxamide
SMILESCc1nn(CCOCC(F)(F)F)c(C(N)=O)c1[N+](=O)[O-]
InChIInChI=1S/C9H11F3N4O4/c1-5-6(16(18)19)7(8(13)17)15(14-5)2-3-20-4-9(10,11)12/h2-4H2,1H3,(H2,13,17)
InChIKeyPQAKQBVBPRYIQK-UHFFFAOYSA-N
XLogP0.78
TPSA113.28 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.21
LogP ≤ 50.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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 3-methyl-4-nitro-1-[2-(2,2,2-trifluoroethoxy)ethyl]pyrazole-5-carboxamide?
The IUPAC name of 3-methyl-4-nitro-1-[2-(2,2,2-trifluoroethoxy)ethyl]pyrazole-5-carboxamide (CID 58935479) is 3-methyl-4-nitro-1-[2-(2,2,2-trifluoroethoxy)ethyl]pyrazole-5-carboxamide.
What is the SMILES notation for 3-methyl-4-nitro-1-[2-(2,2,2-trifluoroethoxy)ethyl]pyrazole-5-carboxamide?
The canonical SMILES for 3-methyl-4-nitro-1-[2-(2,2,2-trifluoroethoxy)ethyl]pyrazole-5-carboxamide is Cc1nn(CCOCC(F)(F)F)c(C(N)=O)c1[N+](=O)[O-].
What is the InChIKey of 3-methyl-4-nitro-1-[2-(2,2,2-trifluoroethoxy)ethyl]pyrazole-5-carboxamide?
The InChIKey is PQAKQBVBPRYIQK-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H11F3N4O4/c1-5-6(16(18)19)7(8(13)17)15(14-5)2-3-20-4-9(10,11)12/h2-4H2,1H3,(H2,13,17).
What are the key properties of 3-methyl-4-nitro-1-[2-(2,2,2-trifluoroethoxy)ethyl]pyrazole-5-carboxamide?
3-methyl-4-nitro-1-[2-(2,2,2-trifluoroethoxy)ethyl]pyrazole-5-carboxamide has a molecular weight of 296.21 g/mol, XLogP of 0.78, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-4-nitro-1-[2-(2,2,2-trifluoroethoxy)ethyl]pyrazole-5-carboxamide is sourced from PubChem (CID 58935479), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).