3-[(1,3-dimethylpyrazol-4-yl)amino]-4-nitrobenzonitrile

C12H11N5O2 — CID 104858232

IUPAC3-[(1,3-dimethylpyrazol-4-yl)amino]-4-nitrobenzonitrile
SMILESCc1nn(C)cc1Nc1cc(C#N)ccc1[N+](=O)[O-]
InChIInChI=1S/C12H11N5O2/c1-8-11(7-16(2)15-8)14-10-5-9(6-13)3-4-12(10)17(18)19/h3-5,7,14H,1-2H3
InChIKeyZIXLBKXORPQHRS-UHFFFAOYSA-N
MW257.25 g/mol
LogP2.25
Rot. Bonds3

About 3-[(1,3-dimethylpyrazol-4-yl)amino]-4-nitrobenzonitrile

3-[(1,3-dimethylpyrazol-4-yl)amino]-4-nitrobenzonitrile (PubChem CID 104858232) has the molecular formula C12H11N5O2 and a molecular weight of 257.25 g/mol. Its IUPAC name is 3-[(1,3-dimethylpyrazol-4-yl)amino]-4-nitrobenzonitrile.

Molecular Properties

Compound Name3-[(1,3-dimethylpyrazol-4-yl)amino]-4-nitrobenzonitrile
PubChem CID104858232
Molecular FormulaC12H11N5O2
Molecular Weight257.25 g/mol
Exact Mass257.09
IUPAC Name3-[(1,3-dimethylpyrazol-4-yl)amino]-4-nitrobenzonitrile
SMILESCc1nn(C)cc1Nc1cc(C#N)ccc1[N+](=O)[O-]
InChIInChI=1S/C12H11N5O2/c1-8-11(7-16(2)15-8)14-10-5-9(6-13)3-4-12(10)17(18)19/h3-5,7,14H,1-2H3
InChIKeyZIXLBKXORPQHRS-UHFFFAOYSA-N
XLogP2.25
TPSA96.78 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.25
LogP ≤ 52.25
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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Frequently Asked Questions

What is the IUPAC name of 3-[(1,3-dimethylpyrazol-4-yl)amino]-4-nitrobenzonitrile?
The IUPAC name of 3-[(1,3-dimethylpyrazol-4-yl)amino]-4-nitrobenzonitrile (CID 104858232) is 3-[(1,3-dimethylpyrazol-4-yl)amino]-4-nitrobenzonitrile.
What is the SMILES notation for 3-[(1,3-dimethylpyrazol-4-yl)amino]-4-nitrobenzonitrile?
The canonical SMILES for 3-[(1,3-dimethylpyrazol-4-yl)amino]-4-nitrobenzonitrile is Cc1nn(C)cc1Nc1cc(C#N)ccc1[N+](=O)[O-].
What is the InChIKey of 3-[(1,3-dimethylpyrazol-4-yl)amino]-4-nitrobenzonitrile?
The InChIKey is ZIXLBKXORPQHRS-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11N5O2/c1-8-11(7-16(2)15-8)14-10-5-9(6-13)3-4-12(10)17(18)19/h3-5,7,14H,1-2H3.
What are the key properties of 3-[(1,3-dimethylpyrazol-4-yl)amino]-4-nitrobenzonitrile?
3-[(1,3-dimethylpyrazol-4-yl)amino]-4-nitrobenzonitrile has a molecular weight of 257.25 g/mol, XLogP of 2.25, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(1,3-dimethylpyrazol-4-yl)amino]-4-nitrobenzonitrile is sourced from PubChem (CID 104858232), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).