2-nitro-3-(1H-pyrazol-4-ylmethylamino)benzonitrile

C11H9N5O2 — CID 104717708

IUPAC2-nitro-3-(1H-pyrazol-4-ylmethylamino)benzonitrile
SMILESN#Cc1cccc(NCc2cn[nH]c2)c1[N+](=O)[O-]
InChIInChI=1S/C11H9N5O2/c12-4-9-2-1-3-10(11(9)16(17)18)13-5-8-6-14-15-7-8/h1-3,6-7,13H,5H2,(H,14,15)
InChIKeyXEIKHERHFJCRIN-UHFFFAOYSA-N
MW243.23 g/mol
LogP1.80
Rot. Bonds4

About 2-nitro-3-(1H-pyrazol-4-ylmethylamino)benzonitrile

2-nitro-3-(1H-pyrazol-4-ylmethylamino)benzonitrile (PubChem CID 104717708) has the molecular formula C11H9N5O2 and a molecular weight of 243.23 g/mol. Its IUPAC name is 2-nitro-3-(1H-pyrazol-4-ylmethylamino)benzonitrile.

Molecular Properties

Compound Name2-nitro-3-(1H-pyrazol-4-ylmethylamino)benzonitrile
PubChem CID104717708
Molecular FormulaC11H9N5O2
Molecular Weight243.23 g/mol
Exact Mass243.08
IUPAC Name2-nitro-3-(1H-pyrazol-4-ylmethylamino)benzonitrile
SMILESN#Cc1cccc(NCc2cn[nH]c2)c1[N+](=O)[O-]
InChIInChI=1S/C11H9N5O2/c12-4-9-2-1-3-10(11(9)16(17)18)13-5-8-6-14-15-7-8/h1-3,6-7,13H,5H2,(H,14,15)
InChIKeyXEIKHERHFJCRIN-UHFFFAOYSA-N
XLogP1.80
TPSA107.64 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.23
LogP ≤ 51.80
H-Bond Donors ≤ 52
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

3-[(4-hydroxyphenyl)methylamino]-2-nitrobenzonitrile
CID 114332529
3-[(4-ethylphenyl)methylamino]-2-nitrobenzonitrile
CID 106900130
3-methyl-2-(1H-pyrazol-4-ylmethylamino)benzonitrile
CID 107111101
3-(2-methylsulfanylethylamino)-2-nitrobenzonitrile
CID 104717896
3-hydrazinyl-2-nitro-N-(1H-pyrazol-4-ylmethyl)benzamide
CID 115549529
3-fluoro-2-nitro-N-(1H-pyrazol-4-ylmethyl)benzenesulfonamide
CID 115992191
2-nitro-3-(2,3,3-trimethylbutylamino)benzonitrile
CID 104718022
2-(3-cyano-2-nitroanilino)-N,N-dimethylacetamide
CID 113444929
5-nitro-N-(1H-pyrazol-4-ylmethyl)isoquinolin-8-amine
CID 103141399
2-nitro-3-[2-(2,2,2-trifluoroethoxy)ethylamino]benzonitrile
CID 104717890
2-fluoro-N-(1H-pyrazol-4-ylmethyl)aniline
CID 130629181
8-nitro-N-(1H-pyrazol-4-ylmethyl)isoquinolin-5-amine
CID 61000500

Frequently Asked Questions

What is the IUPAC name of 2-nitro-3-(1H-pyrazol-4-ylmethylamino)benzonitrile?
The IUPAC name of 2-nitro-3-(1H-pyrazol-4-ylmethylamino)benzonitrile (CID 104717708) is 2-nitro-3-(1H-pyrazol-4-ylmethylamino)benzonitrile.
What is the SMILES notation for 2-nitro-3-(1H-pyrazol-4-ylmethylamino)benzonitrile?
The canonical SMILES for 2-nitro-3-(1H-pyrazol-4-ylmethylamino)benzonitrile is N#Cc1cccc(NCc2cn[nH]c2)c1[N+](=O)[O-].
What is the InChIKey of 2-nitro-3-(1H-pyrazol-4-ylmethylamino)benzonitrile?
The InChIKey is XEIKHERHFJCRIN-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H9N5O2/c12-4-9-2-1-3-10(11(9)16(17)18)13-5-8-6-14-15-7-8/h1-3,6-7,13H,5H2,(H,14,15).
What are the key properties of 2-nitro-3-(1H-pyrazol-4-ylmethylamino)benzonitrile?
2-nitro-3-(1H-pyrazol-4-ylmethylamino)benzonitrile has a molecular weight of 243.23 g/mol, XLogP of 1.80, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-nitro-3-(1H-pyrazol-4-ylmethylamino)benzonitrile is sourced from PubChem (CID 104717708), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).