5-(2-amino-2-methoxyethyl)-1H-pyrazole-4-carbonitrile

C7H10N4O — CID 89465008

IUPAC5-(2-amino-2-methoxyethyl)-1H-pyrazole-4-carbonitrile
SMILESCOC(N)Cc1[nH]ncc1C#N
InChIInChI=1S/C7H10N4O/c1-12-7(9)2-6-5(3-8)4-10-11-6/h4,7H,2,9H2,1H3,(H,10,11)
InChIKeyPDFROHGCIYSDOR-UHFFFAOYSA-N
MW166.18 g/mol
LogP-0.24
Rot. Bonds3

About 5-(2-amino-2-methoxyethyl)-1H-pyrazole-4-carbonitrile

5-(2-amino-2-methoxyethyl)-1H-pyrazole-4-carbonitrile (PubChem CID 89465008) has the molecular formula C7H10N4O and a molecular weight of 166.18 g/mol. Its IUPAC name is 5-(2-amino-2-methoxyethyl)-1H-pyrazole-4-carbonitrile.

Molecular Properties

Compound Name5-(2-amino-2-methoxyethyl)-1H-pyrazole-4-carbonitrile
PubChem CID89465008
Molecular FormulaC7H10N4O
Molecular Weight166.18 g/mol
Exact Mass166.09
IUPAC Name5-(2-amino-2-methoxyethyl)-1H-pyrazole-4-carbonitrile
SMILESCOC(N)Cc1[nH]ncc1C#N
InChIInChI=1S/C7H10N4O/c1-12-7(9)2-6-5(3-8)4-10-11-6/h4,7H,2,9H2,1H3,(H,10,11)
InChIKeyPDFROHGCIYSDOR-UHFFFAOYSA-N
XLogP-0.24
TPSA87.72 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500166.18
LogP ≤ 5-0.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-(2-amino-2-methoxyethyl)-1H-pyrazole-4-carbonitrile?
The IUPAC name of 5-(2-amino-2-methoxyethyl)-1H-pyrazole-4-carbonitrile (CID 89465008) is 5-(2-amino-2-methoxyethyl)-1H-pyrazole-4-carbonitrile.
What is the SMILES notation for 5-(2-amino-2-methoxyethyl)-1H-pyrazole-4-carbonitrile?
The canonical SMILES for 5-(2-amino-2-methoxyethyl)-1H-pyrazole-4-carbonitrile is COC(N)Cc1[nH]ncc1C#N.
What is the InChIKey of 5-(2-amino-2-methoxyethyl)-1H-pyrazole-4-carbonitrile?
The InChIKey is PDFROHGCIYSDOR-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H10N4O/c1-12-7(9)2-6-5(3-8)4-10-11-6/h4,7H,2,9H2,1H3,(H,10,11).
What are the key properties of 5-(2-amino-2-methoxyethyl)-1H-pyrazole-4-carbonitrile?
5-(2-amino-2-methoxyethyl)-1H-pyrazole-4-carbonitrile has a molecular weight of 166.18 g/mol, XLogP of -0.24, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(2-amino-2-methoxyethyl)-1H-pyrazole-4-carbonitrile is sourced from PubChem (CID 89465008), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).