4-amino-3-(3-pyrazol-1-ylpropylamino)benzonitrile

C13H15N5 — CID 104712294

IUPAC4-amino-3-(3-pyrazol-1-ylpropylamino)benzonitrile
SMILESN#Cc1ccc(N)c(NCCCn2cccn2)c1
InChIInChI=1S/C13H15N5/c14-10-11-3-4-12(15)13(9-11)16-5-1-7-18-8-2-6-17-18/h2-4,6,8-9,16H,1,5,7,15H2
InChIKeyZQUJLOHEFYBLSO-UHFFFAOYSA-N
MW241.30 g/mol
LogP1.84
Rot. Bonds5

About 4-amino-3-(3-pyrazol-1-ylpropylamino)benzonitrile

4-amino-3-(3-pyrazol-1-ylpropylamino)benzonitrile (PubChem CID 104712294) has the molecular formula C13H15N5 and a molecular weight of 241.30 g/mol. Its IUPAC name is 4-amino-3-(3-pyrazol-1-ylpropylamino)benzonitrile.

Molecular Properties

Compound Name4-amino-3-(3-pyrazol-1-ylpropylamino)benzonitrile
PubChem CID104712294
Molecular FormulaC13H15N5
Molecular Weight241.30 g/mol
Exact Mass241.13
IUPAC Name4-amino-3-(3-pyrazol-1-ylpropylamino)benzonitrile
SMILESN#Cc1ccc(N)c(NCCCn2cccn2)c1
InChIInChI=1S/C13H15N5/c14-10-11-3-4-12(15)13(9-11)16-5-1-7-18-8-2-6-17-18/h2-4,6,8-9,16H,1,5,7,15H2
InChIKeyZQUJLOHEFYBLSO-UHFFFAOYSA-N
XLogP1.84
TPSA79.66 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500241.30
LogP ≤ 51.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

4-iodo-1-N-(3-pyrazol-1-ylpropyl)benzene-1,2-diamine
CID 113412372
2-methyl-6-(3-pyrazol-1-ylpropylamino)pyridine-4-carbonitrile
CID 114766602
4-amino-3-[2-(1-methylimidazol-2-yl)ethylamino]benzonitrile
CID 104711813
6-N-(3-pyrazol-1-ylpropyl)pyridine-2,3,6-triamine
CID 113412388
4-amino-3-(3-propoxypropylamino)benzonitrile
CID 113444258
5-amino-2-(2-pyrazol-1-ylethylamino)benzonitrile
CID 54951839
4-(3-pyrazol-1-ylpropylamino)pyridine-2-carbonitrile
CID 113229421
4-N-(3-pyrazol-1-ylpropyl)-6-(trifluoromethyl)pyridine-3,4-diamine
CID 106748029
4-amino-3-(4-hydroxypentylamino)benzonitrile
CID 106119787
4-amino-3-(2-pyrazol-1-ylethylamino)benzamide
CID 63356229
4-N-(3-pyrazol-1-ylpropyl)benzene-1,4-diamine
CID 23104821
2-amino-3-(2-pyrazol-1-ylethylamino)benzonitrile
CID 113444705

Frequently Asked Questions

What is the IUPAC name of 4-amino-3-(3-pyrazol-1-ylpropylamino)benzonitrile?
The IUPAC name of 4-amino-3-(3-pyrazol-1-ylpropylamino)benzonitrile (CID 104712294) is 4-amino-3-(3-pyrazol-1-ylpropylamino)benzonitrile.
What is the SMILES notation for 4-amino-3-(3-pyrazol-1-ylpropylamino)benzonitrile?
The canonical SMILES for 4-amino-3-(3-pyrazol-1-ylpropylamino)benzonitrile is N#Cc1ccc(N)c(NCCCn2cccn2)c1.
What is the InChIKey of 4-amino-3-(3-pyrazol-1-ylpropylamino)benzonitrile?
The InChIKey is ZQUJLOHEFYBLSO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15N5/c14-10-11-3-4-12(15)13(9-11)16-5-1-7-18-8-2-6-17-18/h2-4,6,8-9,16H,1,5,7,15H2.
What are the key properties of 4-amino-3-(3-pyrazol-1-ylpropylamino)benzonitrile?
4-amino-3-(3-pyrazol-1-ylpropylamino)benzonitrile has a molecular weight of 241.30 g/mol, XLogP of 1.84, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-3-(3-pyrazol-1-ylpropylamino)benzonitrile is sourced from PubChem (CID 104712294), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).