1,3-dimethyl-4-nitro-N-(3,3,3-trifluoropropyl)pyrazol-5-amine

C8H11F3N4O2 — CID 63227087

IUPAC1,3-dimethyl-4-nitro-N-(3,3,3-trifluoropropyl)pyrazol-5-amine
SMILESCc1nn(C)c(NCCC(F)(F)F)c1[N+](=O)[O-]
InChIInChI=1S/C8H11F3N4O2/c1-5-6(15(16)17)7(14(2)13-5)12-4-3-8(9,10)11/h12H,3-4H2,1-2H3
InChIKeyGWWOJLVTGCWQFB-UHFFFAOYSA-N
MW252.20 g/mol
LogP2.00
Rot. Bonds4

About 1,3-dimethyl-4-nitro-N-(3,3,3-trifluoropropyl)pyrazol-5-amine

1,3-dimethyl-4-nitro-N-(3,3,3-trifluoropropyl)pyrazol-5-amine (PubChem CID 63227087) has the molecular formula C8H11F3N4O2 and a molecular weight of 252.20 g/mol. Its IUPAC name is 1,3-dimethyl-4-nitro-N-(3,3,3-trifluoropropyl)pyrazol-5-amine.

Molecular Properties

Compound Name1,3-dimethyl-4-nitro-N-(3,3,3-trifluoropropyl)pyrazol-5-amine
PubChem CID63227087
Molecular FormulaC8H11F3N4O2
Molecular Weight252.20 g/mol
Exact Mass252.08
IUPAC Name1,3-dimethyl-4-nitro-N-(3,3,3-trifluoropropyl)pyrazol-5-amine
SMILESCc1nn(C)c(NCCC(F)(F)F)c1[N+](=O)[O-]
InChIInChI=1S/C8H11F3N4O2/c1-5-6(15(16)17)7(14(2)13-5)12-4-3-8(9,10)11/h12H,3-4H2,1-2H3
InChIKeyGWWOJLVTGCWQFB-UHFFFAOYSA-N
XLogP2.00
TPSA72.99 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.20
LogP ≤ 52.00
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 1,3-dimethyl-4-nitro-N-(3,3,3-trifluoropropyl)pyrazol-5-amine?
The IUPAC name of 1,3-dimethyl-4-nitro-N-(3,3,3-trifluoropropyl)pyrazol-5-amine (CID 63227087) is 1,3-dimethyl-4-nitro-N-(3,3,3-trifluoropropyl)pyrazol-5-amine.
What is the SMILES notation for 1,3-dimethyl-4-nitro-N-(3,3,3-trifluoropropyl)pyrazol-5-amine?
The canonical SMILES for 1,3-dimethyl-4-nitro-N-(3,3,3-trifluoropropyl)pyrazol-5-amine is Cc1nn(C)c(NCCC(F)(F)F)c1[N+](=O)[O-].
What is the InChIKey of 1,3-dimethyl-4-nitro-N-(3,3,3-trifluoropropyl)pyrazol-5-amine?
The InChIKey is GWWOJLVTGCWQFB-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H11F3N4O2/c1-5-6(15(16)17)7(14(2)13-5)12-4-3-8(9,10)11/h12H,3-4H2,1-2H3.
What are the key properties of 1,3-dimethyl-4-nitro-N-(3,3,3-trifluoropropyl)pyrazol-5-amine?
1,3-dimethyl-4-nitro-N-(3,3,3-trifluoropropyl)pyrazol-5-amine has a molecular weight of 252.20 g/mol, XLogP of 2.00, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-dimethyl-4-nitro-N-(3,3,3-trifluoropropyl)pyrazol-5-amine is sourced from PubChem (CID 63227087), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).