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

C9H13F3N4O2 — CID 66013302

IUPAC3-methyl-4-nitro-1-propyl-N-(2,2,2-trifluoroethyl)pyrazol-5-amine
SMILESCCCn1nc(C)c([N+](=O)[O-])c1NCC(F)(F)F
InChIInChI=1S/C9H13F3N4O2/c1-3-4-15-8(13-5-9(10,11)12)7(16(17)18)6(2)14-15/h13H,3-5H2,1-2H3
InChIKeySBFHOJREFOWDCZ-UHFFFAOYSA-N
MW266.22 g/mol
LogP2.48
Rot. Bonds5

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

3-methyl-4-nitro-1-propyl-N-(2,2,2-trifluoroethyl)pyrazol-5-amine (PubChem CID 66013302) has the molecular formula C9H13F3N4O2 and a molecular weight of 266.22 g/mol. Its IUPAC name is 3-methyl-4-nitro-1-propyl-N-(2,2,2-trifluoroethyl)pyrazol-5-amine.

Molecular Properties

Compound Name3-methyl-4-nitro-1-propyl-N-(2,2,2-trifluoroethyl)pyrazol-5-amine
PubChem CID66013302
Molecular FormulaC9H13F3N4O2
Molecular Weight266.22 g/mol
Exact Mass266.10
IUPAC Name3-methyl-4-nitro-1-propyl-N-(2,2,2-trifluoroethyl)pyrazol-5-amine
SMILESCCCn1nc(C)c([N+](=O)[O-])c1NCC(F)(F)F
InChIInChI=1S/C9H13F3N4O2/c1-3-4-15-8(13-5-9(10,11)12)7(16(17)18)6(2)14-15/h13H,3-5H2,1-2H3
InChIKeySBFHOJREFOWDCZ-UHFFFAOYSA-N
XLogP2.48
TPSA72.99 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.22
LogP ≤ 52.48
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-propyl-N-(2,2,2-trifluoroethyl)pyrazol-5-amine?
The IUPAC name of 3-methyl-4-nitro-1-propyl-N-(2,2,2-trifluoroethyl)pyrazol-5-amine (CID 66013302) is 3-methyl-4-nitro-1-propyl-N-(2,2,2-trifluoroethyl)pyrazol-5-amine.
What is the SMILES notation for 3-methyl-4-nitro-1-propyl-N-(2,2,2-trifluoroethyl)pyrazol-5-amine?
The canonical SMILES for 3-methyl-4-nitro-1-propyl-N-(2,2,2-trifluoroethyl)pyrazol-5-amine is CCCn1nc(C)c([N+](=O)[O-])c1NCC(F)(F)F.
What is the InChIKey of 3-methyl-4-nitro-1-propyl-N-(2,2,2-trifluoroethyl)pyrazol-5-amine?
The InChIKey is SBFHOJREFOWDCZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13F3N4O2/c1-3-4-15-8(13-5-9(10,11)12)7(16(17)18)6(2)14-15/h13H,3-5H2,1-2H3.
What are the key properties of 3-methyl-4-nitro-1-propyl-N-(2,2,2-trifluoroethyl)pyrazol-5-amine?
3-methyl-4-nitro-1-propyl-N-(2,2,2-trifluoroethyl)pyrazol-5-amine has a molecular weight of 266.22 g/mol, XLogP of 2.48, 5 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-propyl-N-(2,2,2-trifluoroethyl)pyrazol-5-amine is sourced from PubChem (CID 66013302), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).