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

C10H15F3N4O3 — CID 66011639

IUPAC1-ethyl-3-methyl-4-nitro-N-[2-(2,2,2-trifluoroethoxy)ethyl]pyrazol-5-amine
SMILESCCn1nc(C)c([N+](=O)[O-])c1NCCOCC(F)(F)F
InChIInChI=1S/C10H15F3N4O3/c1-3-16-9(8(17(18)19)7(2)15-16)14-4-5-20-6-10(11,12)13/h14H,3-6H2,1-2H3
InChIKeyHFHWQHCFWYPACX-UHFFFAOYSA-N
MW296.25 g/mol
LogP2.11
Rot. Bonds7

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

1-ethyl-3-methyl-4-nitro-N-[2-(2,2,2-trifluoroethoxy)ethyl]pyrazol-5-amine (PubChem CID 66011639) has the molecular formula C10H15F3N4O3 and a molecular weight of 296.25 g/mol. Its IUPAC name is 1-ethyl-3-methyl-4-nitro-N-[2-(2,2,2-trifluoroethoxy)ethyl]pyrazol-5-amine.

Molecular Properties

Compound Name1-ethyl-3-methyl-4-nitro-N-[2-(2,2,2-trifluoroethoxy)ethyl]pyrazol-5-amine
PubChem CID66011639
Molecular FormulaC10H15F3N4O3
Molecular Weight296.25 g/mol
Exact Mass296.11
IUPAC Name1-ethyl-3-methyl-4-nitro-N-[2-(2,2,2-trifluoroethoxy)ethyl]pyrazol-5-amine
SMILESCCn1nc(C)c([N+](=O)[O-])c1NCCOCC(F)(F)F
InChIInChI=1S/C10H15F3N4O3/c1-3-16-9(8(17(18)19)7(2)15-16)14-4-5-20-6-10(11,12)13/h14H,3-6H2,1-2H3
InChIKeyHFHWQHCFWYPACX-UHFFFAOYSA-N
XLogP2.11
TPSA82.22 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.25
LogP ≤ 52.11
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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Related Compounds

2-(5-amino-3-methyl-4-nitro-1H-pyrazol-1-yl)ethan-1-ol
CID 61735054
1,3-dimethyl-N-(3-morpholin-4-ylpropyl)-4-nitropyrazol-5-amine
CID 2809620
4-(2,5-Dimethyl-4-nitro-pyrazol-3-yl)morpholine
CID 2807338
N-(2,5-dimethyl-4-nitro-2H-pyrazol-3-yl)-N',N'-dimethylpropane-1,3-diamine
CID 2807344
1,3-dimethyl-4-nitro-N-(2,2,2-trifluoroethyl)pyrazol-5-amine
CID 43554241
1,3-dimethyl-4-nitro-N-[2-(2,2,2-trifluoroethoxy)ethyl]pyrazol-5-amine
CID 60971160
1,3-dimethyl-4-nitro-N-(3,3,3-trifluoropropyl)pyrazol-5-amine
CID 63227087
1,3-dimethyl-5-N-[2-(2,2,2-trifluoroethoxy)ethyl]pyrazole-4,5-diamine
CID 63828161
1-ethyl-3-methyl-4-nitro-N-(2,2,2-trifluoroethyl)pyrazol-5-amine
CID 66011799
1-ethyl-3-methyl-4-nitro-N-(3,3,3-trifluoropropyl)pyrazol-5-amine
CID 66012022
1-ethyl-3-methyl-5-N-[2-(2,2,2-trifluoroethoxy)ethyl]pyrazole-4,5-diamine
CID 66012666
3-methyl-4-nitro-1-propyl-N-(2,2,2-trifluoroethyl)pyrazol-5-amine
CID 66013302

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-3-methyl-4-nitro-N-[2-(2,2,2-trifluoroethoxy)ethyl]pyrazol-5-amine?
The IUPAC name of 1-ethyl-3-methyl-4-nitro-N-[2-(2,2,2-trifluoroethoxy)ethyl]pyrazol-5-amine (CID 66011639) is 1-ethyl-3-methyl-4-nitro-N-[2-(2,2,2-trifluoroethoxy)ethyl]pyrazol-5-amine.
What is the SMILES notation for 1-ethyl-3-methyl-4-nitro-N-[2-(2,2,2-trifluoroethoxy)ethyl]pyrazol-5-amine?
The canonical SMILES for 1-ethyl-3-methyl-4-nitro-N-[2-(2,2,2-trifluoroethoxy)ethyl]pyrazol-5-amine is CCn1nc(C)c([N+](=O)[O-])c1NCCOCC(F)(F)F.
What is the InChIKey of 1-ethyl-3-methyl-4-nitro-N-[2-(2,2,2-trifluoroethoxy)ethyl]pyrazol-5-amine?
The InChIKey is HFHWQHCFWYPACX-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H15F3N4O3/c1-3-16-9(8(17(18)19)7(2)15-16)14-4-5-20-6-10(11,12)13/h14H,3-6H2,1-2H3.
What are the key properties of 1-ethyl-3-methyl-4-nitro-N-[2-(2,2,2-trifluoroethoxy)ethyl]pyrazol-5-amine?
1-ethyl-3-methyl-4-nitro-N-[2-(2,2,2-trifluoroethoxy)ethyl]pyrazol-5-amine has a molecular weight of 296.25 g/mol, XLogP of 2.11, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-3-methyl-4-nitro-N-[2-(2,2,2-trifluoroethoxy)ethyl]pyrazol-5-amine is sourced from PubChem (CID 66011639), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).