1-methyl-4-nitro-3-propan-2-yl-N-[2-(2,2,2-trifluoroethoxy)ethyl]pyrazol-5-amine

C11H17F3N4O3 — CID 66017816

IUPAC1-methyl-4-nitro-3-propan-2-yl-N-[2-(2,2,2-trifluoroethoxy)ethyl]pyrazol-5-amine
SMILESCC(C)c1nn(C)c(NCCOCC(F)(F)F)c1[N+](=O)[O-]
InChIInChI=1S/C11H17F3N4O3/c1-7(2)8-9(18(19)20)10(17(3)16-8)15-4-5-21-6-11(12,13)14/h7,15H,4-6H2,1-3H3
InChIKeyGDJYXYOUBVHROE-UHFFFAOYSA-N
MW310.28 g/mol
LogP2.44
Rot. Bonds7

About 1-methyl-4-nitro-3-propan-2-yl-N-[2-(2,2,2-trifluoroethoxy)ethyl]pyrazol-5-amine

1-methyl-4-nitro-3-propan-2-yl-N-[2-(2,2,2-trifluoroethoxy)ethyl]pyrazol-5-amine (PubChem CID 66017816) has the molecular formula C11H17F3N4O3 and a molecular weight of 310.28 g/mol. Its IUPAC name is 1-methyl-4-nitro-3-propan-2-yl-N-[2-(2,2,2-trifluoroethoxy)ethyl]pyrazol-5-amine.

Molecular Properties

Compound Name1-methyl-4-nitro-3-propan-2-yl-N-[2-(2,2,2-trifluoroethoxy)ethyl]pyrazol-5-amine
PubChem CID66017816
Molecular FormulaC11H17F3N4O3
Molecular Weight310.28 g/mol
Exact Mass310.13
IUPAC Name1-methyl-4-nitro-3-propan-2-yl-N-[2-(2,2,2-trifluoroethoxy)ethyl]pyrazol-5-amine
SMILESCC(C)c1nn(C)c(NCCOCC(F)(F)F)c1[N+](=O)[O-]
InChIInChI=1S/C11H17F3N4O3/c1-7(2)8-9(18(19)20)10(17(3)16-8)15-4-5-21-6-11(12,13)14/h7,15H,4-6H2,1-3H3
InChIKeyGDJYXYOUBVHROE-UHFFFAOYSA-N
XLogP2.44
TPSA82.22 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.28
LogP ≤ 52.44
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 1-methyl-4-nitro-3-propan-2-yl-N-[2-(2,2,2-trifluoroethoxy)ethyl]pyrazol-5-amine?
The IUPAC name of 1-methyl-4-nitro-3-propan-2-yl-N-[2-(2,2,2-trifluoroethoxy)ethyl]pyrazol-5-amine (CID 66017816) is 1-methyl-4-nitro-3-propan-2-yl-N-[2-(2,2,2-trifluoroethoxy)ethyl]pyrazol-5-amine.
What is the SMILES notation for 1-methyl-4-nitro-3-propan-2-yl-N-[2-(2,2,2-trifluoroethoxy)ethyl]pyrazol-5-amine?
The canonical SMILES for 1-methyl-4-nitro-3-propan-2-yl-N-[2-(2,2,2-trifluoroethoxy)ethyl]pyrazol-5-amine is CC(C)c1nn(C)c(NCCOCC(F)(F)F)c1[N+](=O)[O-].
What is the InChIKey of 1-methyl-4-nitro-3-propan-2-yl-N-[2-(2,2,2-trifluoroethoxy)ethyl]pyrazol-5-amine?
The InChIKey is GDJYXYOUBVHROE-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H17F3N4O3/c1-7(2)8-9(18(19)20)10(17(3)16-8)15-4-5-21-6-11(12,13)14/h7,15H,4-6H2,1-3H3.
What are the key properties of 1-methyl-4-nitro-3-propan-2-yl-N-[2-(2,2,2-trifluoroethoxy)ethyl]pyrazol-5-amine?
1-methyl-4-nitro-3-propan-2-yl-N-[2-(2,2,2-trifluoroethoxy)ethyl]pyrazol-5-amine has a molecular weight of 310.28 g/mol, XLogP of 2.44, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-4-nitro-3-propan-2-yl-N-[2-(2,2,2-trifluoroethoxy)ethyl]pyrazol-5-amine is sourced from PubChem (CID 66017816), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).