5-[2-(4-nitropyrazol-1-yl)ethylamino]-2-(trifluoromethyl)benzonitrile

C13H10F3N5O2 — CID 86794294

IUPAC5-[2-(4-nitropyrazol-1-yl)ethylamino]-2-(trifluoromethyl)benzonitrile
SMILESN#Cc1cc(NCCn2cc([N+](=O)[O-])cn2)ccc1C(F)(F)F
InChIInChI=1S/C13H10F3N5O2/c14-13(15,16)12-2-1-10(5-9(12)6-17)18-3-4-20-8-11(7-19-20)21(22)23/h1-2,5,7-8,18H,3-4H2
InChIKeyKEIGTVFMSDUYER-UHFFFAOYSA-N
MW325.25 g/mol
LogP2.79
Rot. Bonds5

About 5-[2-(4-nitropyrazol-1-yl)ethylamino]-2-(trifluoromethyl)benzonitrile

5-[2-(4-nitropyrazol-1-yl)ethylamino]-2-(trifluoromethyl)benzonitrile (PubChem CID 86794294) has the molecular formula C13H10F3N5O2 and a molecular weight of 325.25 g/mol. Its IUPAC name is 5-[2-(4-nitropyrazol-1-yl)ethylamino]-2-(trifluoromethyl)benzonitrile.

Molecular Properties

Compound Name5-[2-(4-nitropyrazol-1-yl)ethylamino]-2-(trifluoromethyl)benzonitrile
PubChem CID86794294
Molecular FormulaC13H10F3N5O2
Molecular Weight325.25 g/mol
Exact Mass325.08
IUPAC Name5-[2-(4-nitropyrazol-1-yl)ethylamino]-2-(trifluoromethyl)benzonitrile
SMILESN#Cc1cc(NCCn2cc([N+](=O)[O-])cn2)ccc1C(F)(F)F
InChIInChI=1S/C13H10F3N5O2/c14-13(15,16)12-2-1-10(5-9(12)6-17)18-3-4-20-8-11(7-19-20)21(22)23/h1-2,5,7-8,18H,3-4H2
InChIKeyKEIGTVFMSDUYER-UHFFFAOYSA-N
XLogP2.79
TPSA96.78 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.25
LogP ≤ 52.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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

N-[2-(4-methylpyrazol-1-yl)ethyl]-4-nitroaniline
CID 113233658
5-(pent-4-ynylamino)-2-(trifluoromethyl)benzonitrile
CID 113459943
3-cyano-N-[2-(4-nitropyrazol-1-yl)ethyl]benzamide
CID 19281842
4-nitro-N-(2-pyrazol-1-ylethyl)-3-(trifluoromethyl)aniline
CID 61463010
5-[(1-methyl-1,2,4-triazol-3-yl)methylamino]-2-(trifluoromethyl)benzonitrile
CID 75523743
5-[(1,3-dimethylpyrazol-4-yl)methylamino]-2-(trifluoromethyl)benzonitrile
CID 115990125
5-[(3-hydroxy-2,2-dimethylpropyl)amino]-2-(trifluoromethyl)benzonitrile
CID 115360432
5-(2-ethylsulfinylethylamino)-2-(trifluoromethyl)benzonitrile
CID 104843765
4-[2-(4-aminopyrazol-1-yl)ethylamino]-2-chlorobenzonitrile
CID 115320073
N-[2-(4-nitropyrazol-1-yl)ethyl]-1H-benzimidazol-2-amine
CID 133411020
5-(2,2-dimethylbutylamino)-2-(trifluoromethyl)benzonitrile
CID 103461766
3,4-dimethyl-N-[2-(4-nitropyrazol-1-yl)ethyl]benzamide
CID 19281829

Frequently Asked Questions

What is the IUPAC name of 5-[2-(4-nitropyrazol-1-yl)ethylamino]-2-(trifluoromethyl)benzonitrile?
The IUPAC name of 5-[2-(4-nitropyrazol-1-yl)ethylamino]-2-(trifluoromethyl)benzonitrile (CID 86794294) is 5-[2-(4-nitropyrazol-1-yl)ethylamino]-2-(trifluoromethyl)benzonitrile.
What is the SMILES notation for 5-[2-(4-nitropyrazol-1-yl)ethylamino]-2-(trifluoromethyl)benzonitrile?
The canonical SMILES for 5-[2-(4-nitropyrazol-1-yl)ethylamino]-2-(trifluoromethyl)benzonitrile is N#Cc1cc(NCCn2cc([N+](=O)[O-])cn2)ccc1C(F)(F)F.
What is the InChIKey of 5-[2-(4-nitropyrazol-1-yl)ethylamino]-2-(trifluoromethyl)benzonitrile?
The InChIKey is KEIGTVFMSDUYER-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H10F3N5O2/c14-13(15,16)12-2-1-10(5-9(12)6-17)18-3-4-20-8-11(7-19-20)21(22)23/h1-2,5,7-8,18H,3-4H2.
What are the key properties of 5-[2-(4-nitropyrazol-1-yl)ethylamino]-2-(trifluoromethyl)benzonitrile?
5-[2-(4-nitropyrazol-1-yl)ethylamino]-2-(trifluoromethyl)benzonitrile has a molecular weight of 325.25 g/mol, XLogP of 2.79, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-(4-nitropyrazol-1-yl)ethylamino]-2-(trifluoromethyl)benzonitrile is sourced from PubChem (CID 86794294), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).