3-methyl-4-nitro-1-propan-2-yl-N-(2,2,2-trifluoroethyl)pyrazol-5-amine

C9H13F3N4O2 — CID 66029835

IUPAC3-methyl-4-nitro-1-propan-2-yl-N-(2,2,2-trifluoroethyl)pyrazol-5-amine
SMILESCc1nn(C(C)C)c(NCC(F)(F)F)c1[N+](=O)[O-]
InChIInChI=1S/C9H13F3N4O2/c1-5(2)15-8(13-4-9(10,11)12)7(16(17)18)6(3)14-15/h5,13H,4H2,1-3H3
InChIKeyYETUHEUQXPYNCS-UHFFFAOYSA-N
MW266.22 g/mol
LogP2.65
Rot. Bonds4

About 3-methyl-4-nitro-1-propan-2-yl-N-(2,2,2-trifluoroethyl)pyrazol-5-amine

3-methyl-4-nitro-1-propan-2-yl-N-(2,2,2-trifluoroethyl)pyrazol-5-amine (PubChem CID 66029835) has the molecular formula C9H13F3N4O2 and a molecular weight of 266.22 g/mol. Its IUPAC name is 3-methyl-4-nitro-1-propan-2-yl-N-(2,2,2-trifluoroethyl)pyrazol-5-amine.

Molecular Properties

Compound Name3-methyl-4-nitro-1-propan-2-yl-N-(2,2,2-trifluoroethyl)pyrazol-5-amine
PubChem CID66029835
Molecular FormulaC9H13F3N4O2
Molecular Weight266.22 g/mol
Exact Mass266.10
IUPAC Name3-methyl-4-nitro-1-propan-2-yl-N-(2,2,2-trifluoroethyl)pyrazol-5-amine
SMILESCc1nn(C(C)C)c(NCC(F)(F)F)c1[N+](=O)[O-]
InChIInChI=1S/C9H13F3N4O2/c1-5(2)15-8(13-4-9(10,11)12)7(16(17)18)6(3)14-15/h5,13H,4H2,1-3H3
InChIKeyYETUHEUQXPYNCS-UHFFFAOYSA-N
XLogP2.65
TPSA72.99 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.22
LogP ≤ 52.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'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-propan-2-yl-N-(2,2,2-trifluoroethyl)pyrazol-5-amine?
The IUPAC name of 3-methyl-4-nitro-1-propan-2-yl-N-(2,2,2-trifluoroethyl)pyrazol-5-amine (CID 66029835) is 3-methyl-4-nitro-1-propan-2-yl-N-(2,2,2-trifluoroethyl)pyrazol-5-amine.
What is the SMILES notation for 3-methyl-4-nitro-1-propan-2-yl-N-(2,2,2-trifluoroethyl)pyrazol-5-amine?
The canonical SMILES for 3-methyl-4-nitro-1-propan-2-yl-N-(2,2,2-trifluoroethyl)pyrazol-5-amine is Cc1nn(C(C)C)c(NCC(F)(F)F)c1[N+](=O)[O-].
What is the InChIKey of 3-methyl-4-nitro-1-propan-2-yl-N-(2,2,2-trifluoroethyl)pyrazol-5-amine?
The InChIKey is YETUHEUQXPYNCS-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13F3N4O2/c1-5(2)15-8(13-4-9(10,11)12)7(16(17)18)6(3)14-15/h5,13H,4H2,1-3H3.
What are the key properties of 3-methyl-4-nitro-1-propan-2-yl-N-(2,2,2-trifluoroethyl)pyrazol-5-amine?
3-methyl-4-nitro-1-propan-2-yl-N-(2,2,2-trifluoroethyl)pyrazol-5-amine has a molecular weight of 266.22 g/mol, XLogP of 2.65, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-4-nitro-1-propan-2-yl-N-(2,2,2-trifluoroethyl)pyrazol-5-amine is sourced from PubChem (CID 66029835), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).