2-amino-4-[2-(1-methylpyrazol-3-yl)ethylamino]benzonitrile

C13H15N5 — CID 106103978

IUPAC2-amino-4-[2-(1-methylpyrazol-3-yl)ethylamino]benzonitrile
SMILESCn1ccc(CCNc2ccc(C#N)c(N)c2)n1
InChIInChI=1S/C13H15N5/c1-18-7-5-11(17-18)4-6-16-12-3-2-10(9-14)13(15)8-12/h2-3,5,7-8,16H,4,6,15H2,1H3
InChIKeyIUTOYOGKRRXEHA-UHFFFAOYSA-N
MW241.30 g/mol
LogP1.53
Rot. Bonds4

About 2-amino-4-[2-(1-methylpyrazol-3-yl)ethylamino]benzonitrile

2-amino-4-[2-(1-methylpyrazol-3-yl)ethylamino]benzonitrile (PubChem CID 106103978) has the molecular formula C13H15N5 and a molecular weight of 241.30 g/mol. Its IUPAC name is 2-amino-4-[2-(1-methylpyrazol-3-yl)ethylamino]benzonitrile.

Molecular Properties

Compound Name2-amino-4-[2-(1-methylpyrazol-3-yl)ethylamino]benzonitrile
PubChem CID106103978
Molecular FormulaC13H15N5
Molecular Weight241.30 g/mol
Exact Mass241.13
IUPAC Name2-amino-4-[2-(1-methylpyrazol-3-yl)ethylamino]benzonitrile
SMILESCn1ccc(CCNc2ccc(C#N)c(N)c2)n1
InChIInChI=1S/C13H15N5/c1-18-7-5-11(17-18)4-6-16-12-3-2-10(9-14)13(15)8-12/h2-3,5,7-8,16H,4,6,15H2,1H3
InChIKeyIUTOYOGKRRXEHA-UHFFFAOYSA-N
XLogP1.53
TPSA79.66 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500241.30
LogP ≤ 51.53
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

4-[2-(1-methylpyrazol-3-yl)ethylamino]-2-nitrobenzonitrile
CID 106105147
5-[2-(1-methylpyrazol-3-yl)ethylamino]pyridine-2-carbonitrile
CID 104626517
4-bromo-2-[2-(1-methylpyrazol-3-yl)ethylamino]benzonitrile
CID 106105146
2-chloro-4-[(1-methylpyrazol-3-yl)methylamino]benzonitrile
CID 82865972
2-amino-4-[2-(5-methyl-1,2,4-oxadiazol-3-yl)ethylamino]benzonitrile
CID 114185740
2-amino-4-(octylamino)benzonitrile
CID 115566143
2-chloro-N-[2-(1-methylpyrazol-3-yl)ethyl]pyridin-4-amine
CID 104626521
1-[4-[2-(1-methylpyrazol-3-yl)ethylamino]phenyl]propan-1-one
CID 106105494
2-[2-(1-methylpyrazol-3-yl)ethylamino]quinoline-4-carbonitrile
CID 104626534
2-amino-4-[2-(5-bromothiophen-2-yl)ethylamino]benzonitrile
CID 106037302
5-methyl-2-N-[2-(1-methylpyrazol-3-yl)ethyl]pyridine-2,3-diamine
CID 106104117
N,N-dimethyl-4-[2-(1-methylpyrazol-3-yl)ethylamino]benzenesulfonamide
CID 106105462

Frequently Asked Questions

What is the IUPAC name of 2-amino-4-[2-(1-methylpyrazol-3-yl)ethylamino]benzonitrile?
The IUPAC name of 2-amino-4-[2-(1-methylpyrazol-3-yl)ethylamino]benzonitrile (CID 106103978) is 2-amino-4-[2-(1-methylpyrazol-3-yl)ethylamino]benzonitrile.
What is the SMILES notation for 2-amino-4-[2-(1-methylpyrazol-3-yl)ethylamino]benzonitrile?
The canonical SMILES for 2-amino-4-[2-(1-methylpyrazol-3-yl)ethylamino]benzonitrile is Cn1ccc(CCNc2ccc(C#N)c(N)c2)n1.
What is the InChIKey of 2-amino-4-[2-(1-methylpyrazol-3-yl)ethylamino]benzonitrile?
The InChIKey is IUTOYOGKRRXEHA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15N5/c1-18-7-5-11(17-18)4-6-16-12-3-2-10(9-14)13(15)8-12/h2-3,5,7-8,16H,4,6,15H2,1H3.
What are the key properties of 2-amino-4-[2-(1-methylpyrazol-3-yl)ethylamino]benzonitrile?
2-amino-4-[2-(1-methylpyrazol-3-yl)ethylamino]benzonitrile has a molecular weight of 241.30 g/mol, XLogP of 1.53, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-4-[2-(1-methylpyrazol-3-yl)ethylamino]benzonitrile is sourced from PubChem (CID 106103978), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).