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

C8H11F3N4O3 — CID 103079928

IUPAC1-methyl-4-nitro-N-[2-(2,2,2-trifluoroethoxy)ethyl]pyrazol-3-amine
SMILESCn1cc([N+](=O)[O-])c(NCCOCC(F)(F)F)n1
InChIInChI=1S/C8H11F3N4O3/c1-14-4-6(15(16)17)7(13-14)12-2-3-18-5-8(9,10)11/h4H,2-3,5H2,1H3,(H,12,13)
InChIKeyPOSXDEPYIDZJQE-UHFFFAOYSA-N
MW268.19 g/mol
LogP1.32
Rot. Bonds6

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

1-methyl-4-nitro-N-[2-(2,2,2-trifluoroethoxy)ethyl]pyrazol-3-amine (PubChem CID 103079928) has the molecular formula C8H11F3N4O3 and a molecular weight of 268.19 g/mol. Its IUPAC name is 1-methyl-4-nitro-N-[2-(2,2,2-trifluoroethoxy)ethyl]pyrazol-3-amine.

Molecular Properties

Compound Name1-methyl-4-nitro-N-[2-(2,2,2-trifluoroethoxy)ethyl]pyrazol-3-amine
PubChem CID103079928
Molecular FormulaC8H11F3N4O3
Molecular Weight268.19 g/mol
Exact Mass268.08
IUPAC Name1-methyl-4-nitro-N-[2-(2,2,2-trifluoroethoxy)ethyl]pyrazol-3-amine
SMILESCn1cc([N+](=O)[O-])c(NCCOCC(F)(F)F)n1
InChIInChI=1S/C8H11F3N4O3/c1-14-4-6(15(16)17)7(13-14)12-2-3-18-5-8(9,10)11/h4H,2-3,5H2,1H3,(H,12,13)
InChIKeyPOSXDEPYIDZJQE-UHFFFAOYSA-N
XLogP1.32
TPSA82.22 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.19
LogP ≤ 51.32
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

1-(2-Methoxyethyl)-4-nitropyrazol-5-amine
CID 162716457
3-Trifluoroacetylamino-1-methyl-4-nitropyrazol
CID 19990242
1-(1-(2,2-difluoroethyl)-4-nitro-1H-pyrazol-5-yl)-1,4-diazepan-6-ol
CID 86679986
(+/-)-1-(1-methyl-4-nitro-1H-pyrazol-5-yl)-3-(trifluoromethyl)piperazine
CID 86680080
3-Methyl-1-[4-nitro-1-(2,2,2-trifluoroethyl)pyrazol-5-yl]piperazine
CID 141363084
1-[1-(2,2-Difluoroethyl)-4-nitropyrazol-5-yl]-6,6-difluoro-1,4-diazepane
CID 141363171
4-(1-Methyl-4-nitropyrazol-5-yl)morpholine
CID 3598758
1-methyl-3-N-[2-(2,2,2-trifluoroethoxy)ethyl]pyrazole-3,4-diamine
CID 103078537
3,3,3-Trifluoro-2-methyl-2-[(1-methyl-4-nitropyrazol-3-yl)amino]propanoic acid
CID 103079379
1-methyl-4-nitro-N-(2,2,2-trifluoroethyl)pyrazol-3-amine
CID 103079660
1-methyl-4-nitro-N-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]pyrazol-3-amine
CID 103079716
1-methyl-4-nitro-N-(3,3,3-trifluoropropyl)pyrazol-3-amine
CID 103079908

Frequently Asked Questions

What is the IUPAC name of 1-methyl-4-nitro-N-[2-(2,2,2-trifluoroethoxy)ethyl]pyrazol-3-amine?
The IUPAC name of 1-methyl-4-nitro-N-[2-(2,2,2-trifluoroethoxy)ethyl]pyrazol-3-amine (CID 103079928) is 1-methyl-4-nitro-N-[2-(2,2,2-trifluoroethoxy)ethyl]pyrazol-3-amine.
What is the SMILES notation for 1-methyl-4-nitro-N-[2-(2,2,2-trifluoroethoxy)ethyl]pyrazol-3-amine?
The canonical SMILES for 1-methyl-4-nitro-N-[2-(2,2,2-trifluoroethoxy)ethyl]pyrazol-3-amine is Cn1cc([N+](=O)[O-])c(NCCOCC(F)(F)F)n1.
What is the InChIKey of 1-methyl-4-nitro-N-[2-(2,2,2-trifluoroethoxy)ethyl]pyrazol-3-amine?
The InChIKey is POSXDEPYIDZJQE-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H11F3N4O3/c1-14-4-6(15(16)17)7(13-14)12-2-3-18-5-8(9,10)11/h4H,2-3,5H2,1H3,(H,12,13).
What are the key properties of 1-methyl-4-nitro-N-[2-(2,2,2-trifluoroethoxy)ethyl]pyrazol-3-amine?
1-methyl-4-nitro-N-[2-(2,2,2-trifluoroethoxy)ethyl]pyrazol-3-amine has a molecular weight of 268.19 g/mol, XLogP of 1.32, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-4-nitro-N-[2-(2,2,2-trifluoroethoxy)ethyl]pyrazol-3-amine is sourced from PubChem (CID 103079928), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).