5-amino-2-[(3-ethyl-1-methylpyrazol-4-yl)methylamino]benzonitrile

C14H17N5 — CID 112668216

IUPAC5-amino-2-[(3-ethyl-1-methylpyrazol-4-yl)methylamino]benzonitrile
SMILESCCc1nn(C)cc1CNc1ccc(N)cc1C#N
InChIInChI=1S/C14H17N5/c1-3-13-11(9-19(2)18-13)8-17-14-5-4-12(16)6-10(14)7-15/h4-6,9,17H,3,8,16H2,1-2H3
InChIKeyRHARFTATZGJVSQ-UHFFFAOYSA-N
MW255.32 g/mol
LogP2.05
Rot. Bonds4

About 5-amino-2-[(3-ethyl-1-methylpyrazol-4-yl)methylamino]benzonitrile

5-amino-2-[(3-ethyl-1-methylpyrazol-4-yl)methylamino]benzonitrile (PubChem CID 112668216) has the molecular formula C14H17N5 and a molecular weight of 255.32 g/mol. Its IUPAC name is 5-amino-2-[(3-ethyl-1-methylpyrazol-4-yl)methylamino]benzonitrile.

Molecular Properties

Compound Name5-amino-2-[(3-ethyl-1-methylpyrazol-4-yl)methylamino]benzonitrile
PubChem CID112668216
Molecular FormulaC14H17N5
Molecular Weight255.32 g/mol
Exact Mass255.15
IUPAC Name5-amino-2-[(3-ethyl-1-methylpyrazol-4-yl)methylamino]benzonitrile
SMILESCCc1nn(C)cc1CNc1ccc(N)cc1C#N
InChIInChI=1S/C14H17N5/c1-3-13-11(9-19(2)18-13)8-17-14-5-4-12(16)6-10(14)7-15/h4-6,9,17H,3,8,16H2,1-2H3
InChIKeyRHARFTATZGJVSQ-UHFFFAOYSA-N
XLogP2.05
TPSA79.66 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.32
LogP ≤ 52.05
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-[(1,3-dimethylpyrazol-4-yl)methylamino]benzonitrile
CID 112668289
3-N-[(3-ethyl-1-methylpyrazol-4-yl)methyl]-4-methylbenzene-1,3-diamine
CID 112668268
2-bromo-4-[(3-ethyl-1-methylpyrazol-4-yl)methylamino]-3-fluorobenzonitrile
CID 107533962
1-N-[(3-ethyl-1-methylpyrazol-4-yl)methyl]-4-methylbenzene-1,2-diamine
CID 112668204
4-[(3-ethyl-1-methylpyrazol-4-yl)methylamino]-3-nitrobenzonitrile
CID 115886953
2-N-[(3-ethyl-1-methylpyrazol-4-yl)methyl]-4-fluorobenzene-1,2-diamine
CID 112668229
5-chloro-2-[(1,3-dimethylpyrazol-4-yl)methylamino]benzonitrile
CID 112669739
3-chloro-4-[(3-ethyl-1-methylpyrazol-4-yl)methylamino]benzoic acid
CID 115991762
3-N-[(3-ethyl-1-methylpyrazol-4-yl)methyl]-2-methylbenzene-1,3-diamine
CID 112668224
4-chloro-N-[(3-ethyl-1-methylpyrazol-4-yl)methyl]-2-fluoroaniline
CID 112668861
5-amino-2-[(1,3-dimethylpyrazol-4-yl)amino]benzonitrile
CID 102803725
5-amino-2-(2,2-dimethylpropylamino)benzonitrile
CID 61296921

Frequently Asked Questions

What is the IUPAC name of 5-amino-2-[(3-ethyl-1-methylpyrazol-4-yl)methylamino]benzonitrile?
The IUPAC name of 5-amino-2-[(3-ethyl-1-methylpyrazol-4-yl)methylamino]benzonitrile (CID 112668216) is 5-amino-2-[(3-ethyl-1-methylpyrazol-4-yl)methylamino]benzonitrile.
What is the SMILES notation for 5-amino-2-[(3-ethyl-1-methylpyrazol-4-yl)methylamino]benzonitrile?
The canonical SMILES for 5-amino-2-[(3-ethyl-1-methylpyrazol-4-yl)methylamino]benzonitrile is CCc1nn(C)cc1CNc1ccc(N)cc1C#N.
What is the InChIKey of 5-amino-2-[(3-ethyl-1-methylpyrazol-4-yl)methylamino]benzonitrile?
The InChIKey is RHARFTATZGJVSQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17N5/c1-3-13-11(9-19(2)18-13)8-17-14-5-4-12(16)6-10(14)7-15/h4-6,9,17H,3,8,16H2,1-2H3.
What are the key properties of 5-amino-2-[(3-ethyl-1-methylpyrazol-4-yl)methylamino]benzonitrile?
5-amino-2-[(3-ethyl-1-methylpyrazol-4-yl)methylamino]benzonitrile has a molecular weight of 255.32 g/mol, XLogP of 2.05, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-amino-2-[(3-ethyl-1-methylpyrazol-4-yl)methylamino]benzonitrile is sourced from PubChem (CID 112668216), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).