2-[(5-amino-1-methylpyrazol-4-yl)methylamino]-4-methylbenzonitrile

C13H15N5 — CID 79523434

IUPAC2-[(5-amino-1-methylpyrazol-4-yl)methylamino]-4-methylbenzonitrile
SMILESCc1ccc(C#N)c(NCc2cnn(C)c2N)c1
InChIInChI=1S/C13H15N5/c1-9-3-4-10(6-14)12(5-9)16-7-11-8-17-18(2)13(11)15/h3-5,8,16H,7,15H2,1-2H3
InChIKeyLEDLISAVLGWESN-UHFFFAOYSA-N
MW241.30 g/mol
LogP1.79
Rot. Bonds3

About 2-[(5-amino-1-methylpyrazol-4-yl)methylamino]-4-methylbenzonitrile

2-[(5-amino-1-methylpyrazol-4-yl)methylamino]-4-methylbenzonitrile (PubChem CID 79523434) has the molecular formula C13H15N5 and a molecular weight of 241.30 g/mol. Its IUPAC name is 2-[(5-amino-1-methylpyrazol-4-yl)methylamino]-4-methylbenzonitrile.

Molecular Properties

Compound Name2-[(5-amino-1-methylpyrazol-4-yl)methylamino]-4-methylbenzonitrile
PubChem CID79523434
Molecular FormulaC13H15N5
Molecular Weight241.30 g/mol
Exact Mass241.13
IUPAC Name2-[(5-amino-1-methylpyrazol-4-yl)methylamino]-4-methylbenzonitrile
SMILESCc1ccc(C#N)c(NCc2cnn(C)c2N)c1
InChIInChI=1S/C13H15N5/c1-9-3-4-10(6-14)12(5-9)16-7-11-8-17-18(2)13(11)15/h3-5,8,16H,7,15H2,1-2H3
InChIKeyLEDLISAVLGWESN-UHFFFAOYSA-N
XLogP1.79
TPSA79.66 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500241.30
LogP ≤ 51.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

2-[(5-amino-1-methylpyrazol-4-yl)methylamino]-4-bromobenzonitrile
CID 114905636
2-[(5-amino-1-methylpyrazol-4-yl)methylamino]-5-bromobenzonitrile
CID 114894110
2-[(5-amino-1-methylpyrazol-4-yl)methylamino]pyridine-3-carbonitrile
CID 79524488
2-N-[(1,5-dimethylpyrazol-4-yl)methyl]-4-methylbenzene-1,2-diamine
CID 106035268
2-[(5-amino-1-methylpyrazol-4-yl)methylamino]-6-chlorobenzonitrile
CID 79523799
2-[(2-fluorophenyl)methylamino]-4-methylbenzonitrile
CID 62308969
2-[[2-(methoxymethyl)phenyl]methylamino]-4-methylbenzonitrile
CID 62306735
2-[(2-bromo-5-fluorophenyl)methylamino]-4-methylbenzonitrile
CID 62307264
4-methyl-2-[[2-(trifluoromethyl)phenyl]methylamino]benzonitrile
CID 62879958
2-[(2-chloro-1,3-thiazol-5-yl)methylamino]-4-methylbenzonitrile
CID 168584120
4-[(3-chloro-2-nitroanilino)methyl]-1-methylpyrazol-5-amine
CID 104839420
2-(2,2-dimethylbutylamino)-4-methylbenzonitrile
CID 103461763

Frequently Asked Questions

What is the IUPAC name of 2-[(5-amino-1-methylpyrazol-4-yl)methylamino]-4-methylbenzonitrile?
The IUPAC name of 2-[(5-amino-1-methylpyrazol-4-yl)methylamino]-4-methylbenzonitrile (CID 79523434) is 2-[(5-amino-1-methylpyrazol-4-yl)methylamino]-4-methylbenzonitrile.
What is the SMILES notation for 2-[(5-amino-1-methylpyrazol-4-yl)methylamino]-4-methylbenzonitrile?
The canonical SMILES for 2-[(5-amino-1-methylpyrazol-4-yl)methylamino]-4-methylbenzonitrile is Cc1ccc(C#N)c(NCc2cnn(C)c2N)c1.
What is the InChIKey of 2-[(5-amino-1-methylpyrazol-4-yl)methylamino]-4-methylbenzonitrile?
The InChIKey is LEDLISAVLGWESN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15N5/c1-9-3-4-10(6-14)12(5-9)16-7-11-8-17-18(2)13(11)15/h3-5,8,16H,7,15H2,1-2H3.
What are the key properties of 2-[(5-amino-1-methylpyrazol-4-yl)methylamino]-4-methylbenzonitrile?
2-[(5-amino-1-methylpyrazol-4-yl)methylamino]-4-methylbenzonitrile has a molecular weight of 241.30 g/mol, XLogP of 1.79, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(5-amino-1-methylpyrazol-4-yl)methylamino]-4-methylbenzonitrile is sourced from PubChem (CID 79523434), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).