3-(4-amino-3-methylpyrazol-1-yl)-2,2-dimethylpropanenitrile

C9H14N4 — CID 90104790

IUPAC3-(4-amino-3-methylpyrazol-1-yl)-2,2-dimethylpropanenitrile
SMILESCc1nn(CC(C)(C)C#N)cc1N
InChIInChI=1S/C9H14N4/c1-7-8(11)4-13(12-7)6-9(2,3)5-10/h4H,6,11H2,1-3H3
InChIKeyNFRXDXARTKUCCR-UHFFFAOYSA-N
MW178.24 g/mol
LogP1.32
Rot. Bonds2

About 3-(4-amino-3-methylpyrazol-1-yl)-2,2-dimethylpropanenitrile

3-(4-amino-3-methylpyrazol-1-yl)-2,2-dimethylpropanenitrile (PubChem CID 90104790) has the molecular formula C9H14N4 and a molecular weight of 178.24 g/mol. Its IUPAC name is 3-(4-amino-3-methylpyrazol-1-yl)-2,2-dimethylpropanenitrile.

Molecular Properties

Compound Name3-(4-amino-3-methylpyrazol-1-yl)-2,2-dimethylpropanenitrile
PubChem CID90104790
Molecular FormulaC9H14N4
Molecular Weight178.24 g/mol
Exact Mass178.12
IUPAC Name3-(4-amino-3-methylpyrazol-1-yl)-2,2-dimethylpropanenitrile
SMILESCc1nn(CC(C)(C)C#N)cc1N
InChIInChI=1S/C9H14N4/c1-7-8(11)4-13(12-7)6-9(2,3)5-10/h4H,6,11H2,1-3H3
InChIKeyNFRXDXARTKUCCR-UHFFFAOYSA-N
XLogP1.32
TPSA67.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500178.24
LogP ≤ 51.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-(4-amino-3-methylpyrazol-1-yl)-2,2-dimethylpropanenitrile?
The IUPAC name of 3-(4-amino-3-methylpyrazol-1-yl)-2,2-dimethylpropanenitrile (CID 90104790) is 3-(4-amino-3-methylpyrazol-1-yl)-2,2-dimethylpropanenitrile.
What is the SMILES notation for 3-(4-amino-3-methylpyrazol-1-yl)-2,2-dimethylpropanenitrile?
The canonical SMILES for 3-(4-amino-3-methylpyrazol-1-yl)-2,2-dimethylpropanenitrile is Cc1nn(CC(C)(C)C#N)cc1N.
What is the InChIKey of 3-(4-amino-3-methylpyrazol-1-yl)-2,2-dimethylpropanenitrile?
The InChIKey is NFRXDXARTKUCCR-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14N4/c1-7-8(11)4-13(12-7)6-9(2,3)5-10/h4H,6,11H2,1-3H3.
What are the key properties of 3-(4-amino-3-methylpyrazol-1-yl)-2,2-dimethylpropanenitrile?
3-(4-amino-3-methylpyrazol-1-yl)-2,2-dimethylpropanenitrile has a molecular weight of 178.24 g/mol, XLogP of 1.32, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-amino-3-methylpyrazol-1-yl)-2,2-dimethylpropanenitrile is sourced from PubChem (CID 90104790), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).