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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Related Compounds

1,3-dimethyl-4-nitro-1H-pyrazol-5-amine
CID 2735324
1H-Pyrazol-3-amine, 1,5-dimethyl-4-nitro-
CID 3809288
1,3-dimethyl-N-(3-morpholin-4-ylpropyl)-4-nitropyrazol-5-amine
CID 2809620
5-Hydrazino-1,3-dimethyl-4-nitro-1H-pyrazole
CID 3537257
3,4-Dinitro-1-propan-2-yl-5-(trifluoromethyl)pyrazole
CID 154636533
Pyrazole, 5-cyclohexylamino-1,3-dimethyl-4-nitro-
CID 543253
N-(2,5-dimethyl-4-nitro-2H-pyrazol-3-yl)-N',N'-dimethylpropane-1,3-diamine
CID 2807344
N-ethyl-5-methyl-4-nitro-1H-pyrazol-3-amine
CID 85837351
1,3-Dimethyl-4-amino-5-nitropyrazole
CID 129788626
1-methyl-4-nitro-N,N-dipropyl-5-(trifluoromethyl)pyrazol-3-amine
CID 10469680
1,3-dimethyl-5-N-(2,2,2-trifluoroethyl)pyrazole-4,5-diamine
CID 43554056
1,3-dimethyl-4-nitro-N-(2,2,2-trifluoroethyl)pyrazol-5-amine
CID 43554241

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).