2-amino-3-(2-pyrazol-1-ylethylamino)benzonitrile

C12H13N5 — CID 113444705

IUPAC2-amino-3-(2-pyrazol-1-ylethylamino)benzonitrile
SMILESN#Cc1cccc(NCCn2cccn2)c1N
InChIInChI=1S/C12H13N5/c13-9-10-3-1-4-11(12(10)14)15-6-8-17-7-2-5-16-17/h1-5,7,15H,6,8,14H2
InChIKeyVUBOTBOJJAOXKV-UHFFFAOYSA-N
MW227.27 g/mol
LogP1.45
Rot. Bonds4

About 2-amino-3-(2-pyrazol-1-ylethylamino)benzonitrile

2-amino-3-(2-pyrazol-1-ylethylamino)benzonitrile (PubChem CID 113444705) has the molecular formula C12H13N5 and a molecular weight of 227.27 g/mol. Its IUPAC name is 2-amino-3-(2-pyrazol-1-ylethylamino)benzonitrile.

Molecular Properties

Compound Name2-amino-3-(2-pyrazol-1-ylethylamino)benzonitrile
PubChem CID113444705
Molecular FormulaC12H13N5
Molecular Weight227.27 g/mol
Exact Mass227.12
IUPAC Name2-amino-3-(2-pyrazol-1-ylethylamino)benzonitrile
SMILESN#Cc1cccc(NCCn2cccn2)c1N
InChIInChI=1S/C12H13N5/c13-9-10-3-1-4-11(12(10)14)15-6-8-17-7-2-5-16-17/h1-5,7,15H,6,8,14H2
InChIKeyVUBOTBOJJAOXKV-UHFFFAOYSA-N
XLogP1.45
TPSA79.66 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500227.27
LogP ≤ 51.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

5-amino-2-(2-pyrazol-1-ylethylamino)benzonitrile
CID 54951839
3-amino-2-(2-pyrazol-1-ylethylamino)pyridine-4-carbonitrile
CID 82817533
2-amino-N,N-dimethyl-3-(2-pyrazol-1-ylethylamino)benzenesulfonamide
CID 107116008
3-methoxy-1-N-(2-pyrazol-1-ylethyl)benzene-1,2-diamine
CID 113392574
5-amino-2-(2-pyrazol-1-ylethylamino)pyridine-3-carbonitrile
CID 54951788
2,3-dimethyl-N-(2-pyrazol-1-ylethyl)aniline
CID 61491576
2-chloro-4-(2-pyrazol-1-ylethylamino)benzonitrile
CID 61491902
3-(2-amino-3-cyanoanilino)propanamide
CID 104716331
2-amino-3-[2-[ethyl(propyl)amino]ethylamino]benzonitrile
CID 114133065
2-amino-3-(2-methylbutan-2-ylamino)benzonitrile
CID 104716196
2-amino-3-(3-methylsulfanylpropylamino)benzonitrile
CID 104716786
4-amino-3-(3-pyrazol-1-ylpropylamino)benzonitrile
CID 104712294

Frequently Asked Questions

What is the IUPAC name of 2-amino-3-(2-pyrazol-1-ylethylamino)benzonitrile?
The IUPAC name of 2-amino-3-(2-pyrazol-1-ylethylamino)benzonitrile (CID 113444705) is 2-amino-3-(2-pyrazol-1-ylethylamino)benzonitrile.
What is the SMILES notation for 2-amino-3-(2-pyrazol-1-ylethylamino)benzonitrile?
The canonical SMILES for 2-amino-3-(2-pyrazol-1-ylethylamino)benzonitrile is N#Cc1cccc(NCCn2cccn2)c1N.
What is the InChIKey of 2-amino-3-(2-pyrazol-1-ylethylamino)benzonitrile?
The InChIKey is VUBOTBOJJAOXKV-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13N5/c13-9-10-3-1-4-11(12(10)14)15-6-8-17-7-2-5-16-17/h1-5,7,15H,6,8,14H2.
What are the key properties of 2-amino-3-(2-pyrazol-1-ylethylamino)benzonitrile?
2-amino-3-(2-pyrazol-1-ylethylamino)benzonitrile has a molecular weight of 227.27 g/mol, XLogP of 1.45, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-3-(2-pyrazol-1-ylethylamino)benzonitrile is sourced from PubChem (CID 113444705), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).