5-amino-1-(oxetan-3-ylmethyl)pyrazole-4-carbonitrile

C8H10N4O — CID 84656415

IUPAC5-amino-1-(oxetan-3-ylmethyl)pyrazole-4-carbonitrile
SMILESN#Cc1cnn(CC2COC2)c1N
InChIInChI=1S/C8H10N4O/c9-1-7-2-11-12(8(7)10)3-6-4-13-5-6/h2,6H,3-5,10H2
InChIKeyMNJMYDINXGJDBV-UHFFFAOYSA-N
MW178.19 g/mol
LogP-0.02
Rot. Bonds2

About 5-amino-1-(oxetan-3-ylmethyl)pyrazole-4-carbonitrile

5-amino-1-(oxetan-3-ylmethyl)pyrazole-4-carbonitrile (PubChem CID 84656415) has the molecular formula C8H10N4O and a molecular weight of 178.19 g/mol. Its IUPAC name is 5-amino-1-(oxetan-3-ylmethyl)pyrazole-4-carbonitrile.

Molecular Properties

Compound Name5-amino-1-(oxetan-3-ylmethyl)pyrazole-4-carbonitrile
PubChem CID84656415
Molecular FormulaC8H10N4O
Molecular Weight178.19 g/mol
Exact Mass178.09
IUPAC Name5-amino-1-(oxetan-3-ylmethyl)pyrazole-4-carbonitrile
SMILESN#Cc1cnn(CC2COC2)c1N
InChIInChI=1S/C8H10N4O/c9-1-7-2-11-12(8(7)10)3-6-4-13-5-6/h2,6H,3-5,10H2
InChIKeyMNJMYDINXGJDBV-UHFFFAOYSA-N
XLogP-0.02
TPSA76.86 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500178.19
LogP ≤ 5-0.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5-amino-1-(oxetan-3-ylmethyl)pyrazole-4-carbonitrile?
The IUPAC name of 5-amino-1-(oxetan-3-ylmethyl)pyrazole-4-carbonitrile (CID 84656415) is 5-amino-1-(oxetan-3-ylmethyl)pyrazole-4-carbonitrile.
What is the SMILES notation for 5-amino-1-(oxetan-3-ylmethyl)pyrazole-4-carbonitrile?
The canonical SMILES for 5-amino-1-(oxetan-3-ylmethyl)pyrazole-4-carbonitrile is N#Cc1cnn(CC2COC2)c1N.
What is the InChIKey of 5-amino-1-(oxetan-3-ylmethyl)pyrazole-4-carbonitrile?
The InChIKey is MNJMYDINXGJDBV-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H10N4O/c9-1-7-2-11-12(8(7)10)3-6-4-13-5-6/h2,6H,3-5,10H2.
What are the key properties of 5-amino-1-(oxetan-3-ylmethyl)pyrazole-4-carbonitrile?
5-amino-1-(oxetan-3-ylmethyl)pyrazole-4-carbonitrile has a molecular weight of 178.19 g/mol, XLogP of -0.02, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-amino-1-(oxetan-3-ylmethyl)pyrazole-4-carbonitrile is sourced from PubChem (CID 84656415), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).