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

C9H13F3N4O2 — CID 66018757

IUPAC1-methyl-4-nitro-3-propan-2-yl-N-(2,2,2-trifluoroethyl)pyrazol-5-amine
SMILESCC(C)c1nn(C)c(NCC(F)(F)F)c1[N+](=O)[O-]
InChIInChI=1S/C9H13F3N4O2/c1-5(2)6-7(16(17)18)8(15(3)14-6)13-4-9(10,11)12/h5,13H,4H2,1-3H3
InChIKeyYFIHSQPMPGMDKD-UHFFFAOYSA-N
MW266.22 g/mol
LogP2.43
Rot. Bonds4

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

1-methyl-4-nitro-3-propan-2-yl-N-(2,2,2-trifluoroethyl)pyrazol-5-amine (PubChem CID 66018757) has the molecular formula C9H13F3N4O2 and a molecular weight of 266.22 g/mol. Its IUPAC name is 1-methyl-4-nitro-3-propan-2-yl-N-(2,2,2-trifluoroethyl)pyrazol-5-amine.

Molecular Properties

Compound Name1-methyl-4-nitro-3-propan-2-yl-N-(2,2,2-trifluoroethyl)pyrazol-5-amine
PubChem CID66018757
Molecular FormulaC9H13F3N4O2
Molecular Weight266.22 g/mol
Exact Mass266.10
IUPAC Name1-methyl-4-nitro-3-propan-2-yl-N-(2,2,2-trifluoroethyl)pyrazol-5-amine
SMILESCC(C)c1nn(C)c(NCC(F)(F)F)c1[N+](=O)[O-]
InChIInChI=1S/C9H13F3N4O2/c1-5(2)6-7(16(17)18)8(15(3)14-6)13-4-9(10,11)12/h5,13H,4H2,1-3H3
InChIKeyYFIHSQPMPGMDKD-UHFFFAOYSA-N
XLogP2.43
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 ≤ 52.43
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-methyl-4-nitro-3-propan-2-yl-N-(2,2,2-trifluoroethyl)pyrazol-5-amine?
The IUPAC name of 1-methyl-4-nitro-3-propan-2-yl-N-(2,2,2-trifluoroethyl)pyrazol-5-amine (CID 66018757) is 1-methyl-4-nitro-3-propan-2-yl-N-(2,2,2-trifluoroethyl)pyrazol-5-amine.
What is the SMILES notation for 1-methyl-4-nitro-3-propan-2-yl-N-(2,2,2-trifluoroethyl)pyrazol-5-amine?
The canonical SMILES for 1-methyl-4-nitro-3-propan-2-yl-N-(2,2,2-trifluoroethyl)pyrazol-5-amine is CC(C)c1nn(C)c(NCC(F)(F)F)c1[N+](=O)[O-].
What is the InChIKey of 1-methyl-4-nitro-3-propan-2-yl-N-(2,2,2-trifluoroethyl)pyrazol-5-amine?
The InChIKey is YFIHSQPMPGMDKD-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13F3N4O2/c1-5(2)6-7(16(17)18)8(15(3)14-6)13-4-9(10,11)12/h5,13H,4H2,1-3H3.
What are the key properties of 1-methyl-4-nitro-3-propan-2-yl-N-(2,2,2-trifluoroethyl)pyrazol-5-amine?
1-methyl-4-nitro-3-propan-2-yl-N-(2,2,2-trifluoroethyl)pyrazol-5-amine has a molecular weight of 266.22 g/mol, XLogP of 2.43, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-4-nitro-3-propan-2-yl-N-(2,2,2-trifluoroethyl)pyrazol-5-amine is sourced from PubChem (CID 66018757), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).