4-nitro-N-(2-pyrazol-1-ylethyl)-3-(trifluoromethyl)aniline

C12H11F3N4O2 — CID 61463010

IUPAC4-nitro-N-(2-pyrazol-1-ylethyl)-3-(trifluoromethyl)aniline
SMILESO=[N+]([O-])c1ccc(NCCn2cccn2)cc1C(F)(F)F
InChIInChI=1S/C12H11F3N4O2/c13-12(14,15)10-8-9(2-3-11(10)19(20)21)16-5-7-18-6-1-4-17-18/h1-4,6,8,16H,5,7H2
InChIKeyYXLTYLNMHGWPSK-UHFFFAOYSA-N
MW300.24 g/mol
LogP2.92
Rot. Bonds5

About 4-nitro-N-(2-pyrazol-1-ylethyl)-3-(trifluoromethyl)aniline

4-nitro-N-(2-pyrazol-1-ylethyl)-3-(trifluoromethyl)aniline (PubChem CID 61463010) has the molecular formula C12H11F3N4O2 and a molecular weight of 300.24 g/mol. Its IUPAC name is 4-nitro-N-(2-pyrazol-1-ylethyl)-3-(trifluoromethyl)aniline.

Molecular Properties

Compound Name4-nitro-N-(2-pyrazol-1-ylethyl)-3-(trifluoromethyl)aniline
PubChem CID61463010
Molecular FormulaC12H11F3N4O2
Molecular Weight300.24 g/mol
Exact Mass300.08
IUPAC Name4-nitro-N-(2-pyrazol-1-ylethyl)-3-(trifluoromethyl)aniline
SMILESO=[N+]([O-])c1ccc(NCCn2cccn2)cc1C(F)(F)F
InChIInChI=1S/C12H11F3N4O2/c13-12(14,15)10-8-9(2-3-11(10)19(20)21)16-5-7-18-6-1-4-17-18/h1-4,6,8,16H,5,7H2
InChIKeyYXLTYLNMHGWPSK-UHFFFAOYSA-N
XLogP2.92
TPSA72.99 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.24
LogP ≤ 52.92
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

4-(2-pyrazol-1-ylethylamino)-2-(trifluoromethyl)benzoic acid
CID 62711712
4-nitro-N-(2-pyrrolidin-1-ylethyl)-3-(trifluoromethyl)aniline
CID 60658945
4-nitro-N-(2,2,2-trifluoroethyl)-3-(trifluoromethyl)aniline
CID 43448258
2-methyl-1-N-[4-nitro-3-(trifluoromethyl)phenyl]propane-1,2-diamine
CID 115303785
3-[4-nitro-3-(trifluoromethyl)anilino]propanamide
CID 43553692
2-[4-nitro-3-(trifluoromethyl)anilino]ethanesulfonamide
CID 43552389
3-nitro-N-(2-pyrazol-1-ylethyl)pyridin-2-amine
CID 61068526
3-nitro-2-N-(2-pyrazol-1-ylethyl)pyridine-2,6-diamine
CID 80809598
N-[(4-methyl-1,2,4-triazol-3-yl)methyl]-4-nitro-3-(trifluoromethyl)aniline
CID 61003649
N-(cyclopropylmethyl)-4-nitro-3-(trifluoromethyl)aniline
CID 11391299
N-(3-methylsulfanylpropyl)-4-nitro-3-(trifluoromethyl)aniline
CID 63966131
N-(3-methoxypropyl)-4-nitro-3-(trifluoromethyl)aniline
CID 43386208

Frequently Asked Questions

What is the IUPAC name of 4-nitro-N-(2-pyrazol-1-ylethyl)-3-(trifluoromethyl)aniline?
The IUPAC name of 4-nitro-N-(2-pyrazol-1-ylethyl)-3-(trifluoromethyl)aniline (CID 61463010) is 4-nitro-N-(2-pyrazol-1-ylethyl)-3-(trifluoromethyl)aniline.
What is the SMILES notation for 4-nitro-N-(2-pyrazol-1-ylethyl)-3-(trifluoromethyl)aniline?
The canonical SMILES for 4-nitro-N-(2-pyrazol-1-ylethyl)-3-(trifluoromethyl)aniline is O=[N+]([O-])c1ccc(NCCn2cccn2)cc1C(F)(F)F.
What is the InChIKey of 4-nitro-N-(2-pyrazol-1-ylethyl)-3-(trifluoromethyl)aniline?
The InChIKey is YXLTYLNMHGWPSK-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11F3N4O2/c13-12(14,15)10-8-9(2-3-11(10)19(20)21)16-5-7-18-6-1-4-17-18/h1-4,6,8,16H,5,7H2.
What are the key properties of 4-nitro-N-(2-pyrazol-1-ylethyl)-3-(trifluoromethyl)aniline?
4-nitro-N-(2-pyrazol-1-ylethyl)-3-(trifluoromethyl)aniline has a molecular weight of 300.24 g/mol, XLogP of 2.92, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-nitro-N-(2-pyrazol-1-ylethyl)-3-(trifluoromethyl)aniline is sourced from PubChem (CID 61463010), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).