5-amino-1-benzyl-3-methylpyrazole-4-carbonitrile

C12H12N4 — CID 683821

IUPAC5-amino-1-benzyl-3-methylpyrazole-4-carbonitrile
SMILESCc1nn(Cc2ccccc2)c(N)c1C#N
InChIInChI=1S/C12H12N4/c1-9-11(7-13)12(14)16(15-9)8-10-5-3-2-4-6-10/h2-6H,8,14H2,1H3
InChIKeyWSSJXCYPQWLVQK-UHFFFAOYSA-N
MW212.26 g/mol
LogP1.69
Rot. Bonds2

About 5-amino-1-benzyl-3-methylpyrazole-4-carbonitrile

5-amino-1-benzyl-3-methylpyrazole-4-carbonitrile (PubChem CID 683821) has the molecular formula C12H12N4 and a molecular weight of 212.26 g/mol. Its IUPAC name is 5-amino-1-benzyl-3-methylpyrazole-4-carbonitrile.

Molecular Properties

Compound Name5-amino-1-benzyl-3-methylpyrazole-4-carbonitrile
PubChem CID683821
Molecular FormulaC12H12N4
Molecular Weight212.26 g/mol
Exact Mass212.11
IUPAC Name5-amino-1-benzyl-3-methylpyrazole-4-carbonitrile
SMILESCc1nn(Cc2ccccc2)c(N)c1C#N
InChIInChI=1S/C12H12N4/c1-9-11(7-13)12(14)16(15-9)8-10-5-3-2-4-6-10/h2-6H,8,14H2,1H3
InChIKeyWSSJXCYPQWLVQK-UHFFFAOYSA-N
XLogP1.69
TPSA67.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500212.26
LogP ≤ 51.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5-amino-1-benzyl-3-methylpyrazole-4-carbonitrile?
The IUPAC name of 5-amino-1-benzyl-3-methylpyrazole-4-carbonitrile (CID 683821) is 5-amino-1-benzyl-3-methylpyrazole-4-carbonitrile.
What is the SMILES notation for 5-amino-1-benzyl-3-methylpyrazole-4-carbonitrile?
The canonical SMILES for 5-amino-1-benzyl-3-methylpyrazole-4-carbonitrile is Cc1nn(Cc2ccccc2)c(N)c1C#N.
What is the InChIKey of 5-amino-1-benzyl-3-methylpyrazole-4-carbonitrile?
The InChIKey is WSSJXCYPQWLVQK-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12N4/c1-9-11(7-13)12(14)16(15-9)8-10-5-3-2-4-6-10/h2-6H,8,14H2,1H3.
What are the key properties of 5-amino-1-benzyl-3-methylpyrazole-4-carbonitrile?
5-amino-1-benzyl-3-methylpyrazole-4-carbonitrile has a molecular weight of 212.26 g/mol, XLogP of 1.69, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-amino-1-benzyl-3-methylpyrazole-4-carbonitrile is sourced from PubChem (CID 683821), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).