3-amino-4-(3,5-diethylpyrazol-1-yl)benzonitrile

C14H16N4 — CID 82692311

IUPAC3-amino-4-(3,5-diethylpyrazol-1-yl)benzonitrile
SMILESCCc1cc(CC)n(-c2ccc(C#N)cc2N)n1
InChIInChI=1S/C14H16N4/c1-3-11-8-12(4-2)18(17-11)14-6-5-10(9-15)7-13(14)16/h5-8H,3-4,16H2,1-2H3
InChIKeyCRWXMQAODSPTQB-UHFFFAOYSA-N
MW240.31 g/mol
LogP2.45
Rot. Bonds3

About 3-amino-4-(3,5-diethylpyrazol-1-yl)benzonitrile

3-amino-4-(3,5-diethylpyrazol-1-yl)benzonitrile (PubChem CID 82692311) has the molecular formula C14H16N4 and a molecular weight of 240.31 g/mol. Its IUPAC name is 3-amino-4-(3,5-diethylpyrazol-1-yl)benzonitrile.

Molecular Properties

Compound Name3-amino-4-(3,5-diethylpyrazol-1-yl)benzonitrile
PubChem CID82692311
Molecular FormulaC14H16N4
Molecular Weight240.31 g/mol
Exact Mass240.14
IUPAC Name3-amino-4-(3,5-diethylpyrazol-1-yl)benzonitrile
SMILESCCc1cc(CC)n(-c2ccc(C#N)cc2N)n1
InChIInChI=1S/C14H16N4/c1-3-11-8-12(4-2)18(17-11)14-6-5-10(9-15)7-13(14)16/h5-8H,3-4,16H2,1-2H3
InChIKeyCRWXMQAODSPTQB-UHFFFAOYSA-N
XLogP2.45
TPSA67.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.31
LogP ≤ 52.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-(3,5-diethylpyrazol-1-yl)-5-methylsulfonylaniline
CID 82692536
4-(3,5-diethylpyrazol-1-yl)-3-methylaniline
CID 45095734
4-(3,5-diethylpyrazol-1-yl)-2,1,3-benzoxadiazol-7-amine
CID 82692657
3-amino-4-(5-propyltetrazol-1-yl)benzonitrile
CID 78965250
4-[(3,5-diethylpyrazol-1-yl)methyl]-3-fluorobenzonitrile
CID 82693497
4-(5-chloro-3-ethylpyrazol-1-yl)benzonitrile
CID 66022610
4-(3,5-diethylpyrazol-1-yl)-2-methylaniline
CID 82693662
3-amino-4-(3-ethylazetidin-1-yl)benzonitrile
CID 79687962
2-(3,5-diethylpyrazol-1-yl)-3-methylbenzonitrile
CID 107107403
3-amino-4-(3-propylazetidin-1-yl)benzonitrile
CID 79689685
4-chloro-6-(3,5-diethylpyrazol-1-yl)-1,3,5-triazin-2-amine
CID 82698668
5-chloro-2-(3,5-diethylpyrazol-1-yl)-N'-hydroxybenzenecarboximidamide
CID 82693817

Frequently Asked Questions

What is the IUPAC name of 3-amino-4-(3,5-diethylpyrazol-1-yl)benzonitrile?
The IUPAC name of 3-amino-4-(3,5-diethylpyrazol-1-yl)benzonitrile (CID 82692311) is 3-amino-4-(3,5-diethylpyrazol-1-yl)benzonitrile.
What is the SMILES notation for 3-amino-4-(3,5-diethylpyrazol-1-yl)benzonitrile?
The canonical SMILES for 3-amino-4-(3,5-diethylpyrazol-1-yl)benzonitrile is CCc1cc(CC)n(-c2ccc(C#N)cc2N)n1.
What is the InChIKey of 3-amino-4-(3,5-diethylpyrazol-1-yl)benzonitrile?
The InChIKey is CRWXMQAODSPTQB-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16N4/c1-3-11-8-12(4-2)18(17-11)14-6-5-10(9-15)7-13(14)16/h5-8H,3-4,16H2,1-2H3.
What are the key properties of 3-amino-4-(3,5-diethylpyrazol-1-yl)benzonitrile?
3-amino-4-(3,5-diethylpyrazol-1-yl)benzonitrile has a molecular weight of 240.31 g/mol, XLogP of 2.45, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-4-(3,5-diethylpyrazol-1-yl)benzonitrile is sourced from PubChem (CID 82692311), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).